KinCore

Ligand: 746

Total number of chains: 1

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLBplus	1	100.0%	3OCSA

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Group	Gene	SwissprotID	PDB	UniprotID	First_obs_res	Last_obs_res	Length_Unp	Ligand	Ligand_type	Activity_label	Spatial_label	Phe_Glu4_dis	Phe_Lys_dis	Dihedral_label	XDFG φ,ψ	DFG-Asp φ,ψ	DFG-Phe φ,ψ	DFG-Phe χ1,χ2	DFG-Gly φ,ψ	ChelixSaltbr_label	Chelix_label	Lys_Glu_dis	Saltbr_label	LysNZ_GluOE_dis	HRD_label	His φ,ψ	Arg φ,ψ	SNC_label	SNCpymol_label	ActLoop_label	ActLoopNT_label	DFG6_XHRD_dis	ActLoopCT_label	APEtype	APEdihe_label	APEdist_label	APE10_dihe_label	APE10 φ,ψ	APE9_dihe_label	APE9 φ,ψ	APE8_dihe_label	APE8 φ,ψ	APE8_rotamer_label	APE8 χ1	APE67_label	APE6 φ,ψ	APE7 φ,ψ	APE12_dist_label	APE12_DFG4_dis	APE11_dist_label	APE11_DFG4_dis	APE10_dist_label	APE10_DFG4_dis	APE9_dist_label	APE9_Arg_dis	Chain_mut	Chain_phos	Modified_aa	Method	Resolution	Rvalue	FreeRvalue	Chain_id	ChainLen	Ordered_residues	DomainBreak	ActLoopLength	ActLoopResolvedResidues	ActLoopDisorderedResidues	Kinase_domains_Unp	N_Kinase_domains_Unp	pdb	Kincore_name	hmm	Evalue	Score	hmmbeg	hmmend	hmmlen	XDFGnum	DFGnum	PHEnum	DFG4num	DFG6num	LYSnum	GLUnum	GLU4num	XHRDnum	ARGnum	HRDnum	HRDaspnum	aFaspnum	APEnum	APE6num	APE7num	APE8num	APE9num	APE10num	APE11num	APE12num	Hinge1num	Protein_name
TYR	BTK	BTK_HUMAN	3OCSA	Q06187	395	656	659.0	746:60999	Type1	Inactive	DFGin	6.222	13.631	BLBplus	-114.93, 147.94	62.96, 29.79	-55.44, 130.74	36.97, 95.37	87.07, -21.36	out-none	out	16.427	Saltbr-none	999.0	HRD-in	-76.09, -57.01	85.33, -17.49	none-out-out	SNCnoo	out-out	ActLoopNT-out	7.647	ActLoopCT-out	TYR	APEdihe_oiiai	APEdist_aaao	APE10-dihe-out	-103.37, -6.26	APE9-dihe-in	-68.03, 138.81	APE8-dihe-in	-76.92, 61.1	APE8-rot-na	27.82	APE67-dihe-in	-69.57, -9.84	-52.96, -47.05	APE12-dist-na	17.43	APE11-dist-na	19.078	APE10-dist-na	13.772	APE9-dist-out	8.45	None	None	None	XRAY	1.8	0.184	0.213	A	271	262	0	0	0	0	[[402, 653]]	1.0	3ocs	TYR_BTK_HUMAN	TYR	6e-93	316.8	1	258	258	538	539	540	542	544	430	445	449	518	520	519	521	579	567	562	561	560	559	558	557	556	475	Tyrosine-protein kinase BTK

Ligand: 746

Total number of chains: 6

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLBplus	6	100.0%	4Y95A

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Group	Gene	SwissprotID	PDB	UniprotID	First_obs_res	Last_obs_res	Length_Unp	Ligand	Ligand_type	Activity_label	Spatial_label	Phe_Glu4_dis	Phe_Lys_dis	Dihedral_label	XDFG φ,ψ	DFG-Asp φ,ψ	DFG-Phe φ,ψ	DFG-Phe χ1,χ2	DFG-Gly φ,ψ	ChelixSaltbr_label	Chelix_label	Lys_Glu_dis	Saltbr_label	LysNZ_GluOE_dis	HRD_label	His φ,ψ	Arg φ,ψ	SNC_label	SNCpymol_label	ActLoop_label	ActLoopNT_label	DFG6_XHRD_dis	ActLoopCT_label	APEtype	APEdihe_label	APEdist_label	APE10_dihe_label	APE10 φ,ψ	APE9_dihe_label	APE9 φ,ψ	APE8_dihe_label	APE8 φ,ψ	APE8_rotamer_label	APE8 χ1	APE67_label	APE6 φ,ψ	APE7 φ,ψ	APE12_dist_label	APE12_DFG4_dis	APE11_dist_label	APE11_DFG4_dis	APE10_dist_label	APE10_DFG4_dis	APE9_dist_label	APE9_Arg_dis	Chain_mut	Chain_phos	Modified_aa	Method	Resolution	Rvalue	FreeRvalue	Chain_id	ChainLen	Ordered_residues	DomainBreak	ActLoopLength	ActLoopResolvedResidues	ActLoopDisorderedResidues	Kinase_domains_Unp	N_Kinase_domains_Unp	pdb	Species	Kincore_name	hmm	Evalue	Score	hmmbeg	hmmend	hmmlen	XDFGnum	DFGnum	PHEnum	DFG4num	DFG6num	LYSnum	GLUnum	GLU4num	XHRDnum	ARGnum	HRDnum	HRDaspnum	aFaspnum	APEnum	APE6num	APE7num	APE8num	APE9num	APE10num	APE11num	APE12num	Hinge1num	Protein_name
TYR	BTK	Q3ZC95_BOVIN	4Y95A	Q3ZC95	395	659	659.0	746:60701	Type1	Inactive	DFGin	6.617	13.86	BLBplus	-121.38, 150.87	56.6, 35.77	-63.21, 129.98	38.15, 94.63	78.92, -1.55	out-out	out	14.624	Saltbr-out	16.186	HRD-in	-73.49, -58.3	84.27, -8.32	out-out-out	SNCooo	out-out	ActLoopNT-out	7.923	ActLoopCT-out	TYR	APEdihe_oiiai	APEdist_aaao	APE10-dihe-out	-110.52, -5.28	APE9-dihe-in	-66.23, 137.47	APE8-dihe-in	-79.05, 62.77	APE8-rot-na	30.72	APE67-dihe-in	-77.89, -2.13	-54.11, -40.82	APE12-dist-na	17.505	APE11-dist-na	19.141	APE10-dist-na	14.085	APE9-dist-out	8.656	L542M,S543T,Y545F,V555T,S557T,R562K,S564A,P565S,Y617P	None	None	XRAY	1.599	0.155	0.184	A	266	265	0	0	0	0	[[402, 653]]	1.0	4y95	Bos taurus	TYR_BTK_BOVIN	TYR	1.4e-93	318.9	1	258	258	538	539	540	542	544	430	445	449	518	520	519	521	579	567	562	561	560	559	558	557	556	475	Tyrosine-protein kinase
TYR	BTK	Q3ZC95_BOVIN	4Y95D	Q3ZC95	395	659	659.0	746:60701	Type1	Inactive	DFGin	6.649	13.862	BLBplus	-120.58, 150.23	57.17, 35.26	-62.33, 130.63	38.01, 95.62	77.89, -2.4	out-out	out	14.629	Saltbr-out	16.219	HRD-in	-73.6, -57.75	84.35, -9.39	out-out-out	SNCooo	out-out	ActLoopNT-out	7.901	ActLoopCT-out	TYR	APEdihe_oiiai	APEdist_aaao	APE10-dihe-out	-110.57, -5.62	APE9-dihe-in	-65.7, 137.52	APE8-dihe-in	-78.52, 62.83	APE8-rot-na	30.81	APE67-dihe-in	-77.8, -1.14	-54.26, -41.32	APE12-dist-na	17.517	APE11-dist-na	19.15	APE10-dist-na	14.078	APE9-dist-out	8.627	L542M,S543T,Y545F,V555T,S557T,R562K,S564A,P565S,Y617P	None	None	XRAY	1.599	0.155	0.184	D	266	265	0	0	0	0	[[402, 653]]	1.0	4y95	Bos taurus	TYR_BTK_BOVIN	TYR	1.4e-93	318.9	1	258	258	538	539	540	542	544	430	445	449	518	520	519	521	579	567	562	561	560	559	558	557	556	475	Tyrosine-protein kinase
TYR	BTK	Q3ZC95_BOVIN	4Y93A	Q3ZC95	1	658	659.0	746:60702	Type1	Inactive	DFGin	6.887	13.655	BLBplus	-120.16, 153.49	55.57, 32.74	-63.12, 134.52	38.43, 96.44	76.83, -2.76	out-out	out	15.779	Saltbr-out	13.679	HRD-in	-75.84, -56.25	76.77, -5.42	out-out-out	SNCooo	out-out	ActLoopNT-out	7.885	ActLoopCT-out	TYR	APEdihe_oiiai	APEdist_aaao	APE10-dihe-out	-102.38, -2.7	APE9-dihe-in	-68.4, 140.07	APE8-dihe-in	-79.2, 65.9	APE8-rot-na	33.51	APE67-dihe-in	-78.01, -3.3	-55.32, -41.07	APE12-dist-na	17.515	APE11-dist-na	19.106	APE10-dist-na	14.155	APE9-dist-out	8.598	L542M,S543T,V555T,R562K,S564A,P565S,Y617P	None	None	XRAY	1.695	0.159	0.195	A	446	426	0	0	0	0	[[402, 653]]	1.0	4y93	Bos taurus	TYR_BTK_BOVIN	TYR	6.5e-93	316.9	1	258	258	538	539	540	542	544	430	445	449	518	520	519	521	579	567	562	561	560	559	558	557	556	475	Tyrosine-protein kinase
TYR	BTK	Q3ZC95_BOVIN	4Y95B	Q3ZC95	395	659	659.0	746:60701,PE4:60705	Type1,Allosteric	Inactive	DFGin	6.284	14.07	BLBplus	-118.87, 151.9	58.51, 36.48	-63.81, 131.39	36.51, 95.01	77.72, -1.04	out-out	out	14.598	Saltbr-out	16.102	HRD-in	-74.38, -57.15	83.98, -6.38	out-out-out	SNCooo	out-out	ActLoopNT-out	8.126	ActLoopCT-out	TYR	APEdihe_oiiai	APEdist_aaao	APE10-dihe-out	-110.28, -7.21	APE9-dihe-in	-68.34, 135.25	APE8-dihe-in	-80.18, 64.43	APE8-rot-na	29.96	APE67-dihe-in	-80.41, -0.39	-53.51, -41.68	APE12-dist-na	17.488	APE11-dist-na	18.941	APE10-dist-na	13.901	APE9-dist-out	8.751	L542M,S543T,Y545F,V555T,S557T,R562K,S564A,P565S,Y617P	None	None	XRAY	1.599	0.155	0.184	B	266	265	0	0	0	0	[[402, 653]]	1.0	4y95	Bos taurus	TYR_BTK_BOVIN	TYR	1.4e-93	318.9	1	258	258	538	539	540	542	544	430	445	449	518	520	519	521	579	567	562	561	560	559	558	557	556	475	Tyrosine-protein kinase
TYR	BTK	Q3ZC95_BOVIN	4Y95C	Q3ZC95	395	659	659.0	746:61001,PE4:61004	Type1,Allosteric	Inactive	DFGin	6.261	14.034	BLBplus	-119.16, 152.8	57.59, 36.19	-63.2, 130.69	37.21, 95.75	78.07, -1.63	out-out	out	14.606	Saltbr-out	16.152	HRD-in	-74.98, -51.44	82.75, -9.25	out-out-out	SNCooo	out-out	ActLoopNT-out	8.104	ActLoopCT-out	TYR	APEdihe_oiiai	APEdist_aaao	APE10-dihe-out	-111.01, -6.79	APE9-dihe-in	-68.05, 136.6	APE8-dihe-in	-80.31, 63.53	APE8-rot-na	30.49	APE67-dihe-in	-79.73, -0.13	-53.01, -42.36	APE12-dist-na	17.506	APE11-dist-na	18.973	APE10-dist-na	13.927	APE9-dist-out	8.8	L542M,S543T,Y545F,V555T,S557T,R562K,S564A,P565S,Y617P	None	None	XRAY	1.599	0.155	0.184	C	266	265	0	0	0	0	[[402, 653]]	1.0	4y95	Bos taurus	TYR_BTK_BOVIN	TYR	1.4e-93	318.9	1	258	258	538	539	540	542	544	430	445	449	518	520	519	521	579	567	562	561	560	559	558	557	556	475	Tyrosine-protein kinase
TYR	BTK	BTK_HUMAN	3OCSA	Q06187	395	656	659.0	746:60999	Type1	Inactive	DFGin	6.222	13.631	BLBplus	-114.93, 147.94	62.96, 29.79	-55.44, 130.74	36.97, 95.37	87.07, -21.36	out-none	out	16.427	Saltbr-none	999.0	HRD-in	-76.09, -57.01	85.33, -17.49	none-out-out	SNCnoo	out-out	ActLoopNT-out	7.647	ActLoopCT-out	TYR	APEdihe_oiiai	APEdist_aaao	APE10-dihe-out	-103.37, -6.26	APE9-dihe-in	-68.03, 138.81	APE8-dihe-in	-76.92, 61.1	APE8-rot-na	27.82	APE67-dihe-in	-69.57, -9.84	-52.96, -47.05	APE12-dist-na	17.43	APE11-dist-na	19.078	APE10-dist-na	13.772	APE9-dist-out	8.45	None	None	None	XRAY	1.8	0.184	0.213	A	271	262	0	0	0	0	[[402, 653]]	1.0	3ocs	Homo sapiens	TYR_BTK_HUMAN	TYR	6e-93	316.8	1	258	258	538	539	540	542	544	430	445	449	518	520	519	521	579	567	562	561	560	559	558	557	556	475	Tyrosine-protein kinase BTK

Ligand: 746

Total number of chains: 5

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLBplus	5	100.0%	4Y95A

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Group	Gene	SwissprotID	PDB	UniprotID	First_obs_res	Last_obs_res	Length_Unp	Ligand	Ligand_type	Activity_label	Spatial_label	Phe_Glu4_dis	Phe_Lys_dis	Dihedral_label	XDFG φ,ψ	DFG-Asp φ,ψ	DFG-Phe φ,ψ	DFG-Phe χ1,χ2	DFG-Gly φ,ψ	ChelixSaltbr_label	Chelix_label	Lys_Glu_dis	Saltbr_label	LysNZ_GluOE_dis	HRD_label	His φ,ψ	Arg φ,ψ	SNC_label	SNCpymol_label	ActLoop_label	ActLoopNT_label	DFG6_XHRD_dis	ActLoopCT_label	APEtype	APEdihe_label	APEdist_label	APE10_dihe_label	APE10 φ,ψ	APE9_dihe_label	APE9 φ,ψ	APE8_dihe_label	APE8 φ,ψ	APE8_rotamer_label	APE8 χ1	APE67_label	APE6 φ,ψ	APE7 φ,ψ	APE12_dist_label	APE12_DFG4_dis	APE11_dist_label	APE11_DFG4_dis	APE10_dist_label	APE10_DFG4_dis	APE9_dist_label	APE9_Arg_dis	Chain_mut	Chain_phos	Modified_aa	Method	Resolution	Rvalue	FreeRvalue	Chain_id	ChainLen	Ordered_residues	DomainBreak	ActLoopLength	ActLoopResolvedResidues	ActLoopDisorderedResidues	Kinase_domains_Unp	N_Kinase_domains_Unp	pdb	Species	Kincore_name	hmm	Evalue	Score	hmmbeg	hmmend	hmmlen	XDFGnum	DFGnum	PHEnum	DFG4num	DFG6num	LYSnum	GLUnum	GLU4num	XHRDnum	ARGnum	HRDnum	HRDaspnum	aFaspnum	APEnum	APE6num	APE7num	APE8num	APE9num	APE10num	APE11num	APE12num	Hinge1num	Protein_name
TYR	BTK	Q3ZC95_BOVIN	4Y95A	Q3ZC95	395	659	659.0	746:60701	Type1	Inactive	DFGin	6.617	13.86	BLBplus	-121.38, 150.87	56.6, 35.77	-63.21, 129.98	38.15, 94.63	78.92, -1.55	out-out	out	14.624	Saltbr-out	16.186	HRD-in	-73.49, -58.3	84.27, -8.32	out-out-out	SNCooo	out-out	ActLoopNT-out	7.923	ActLoopCT-out	TYR	APEdihe_oiiai	APEdist_aaao	APE10-dihe-out	-110.52, -5.28	APE9-dihe-in	-66.23, 137.47	APE8-dihe-in	-79.05, 62.77	APE8-rot-na	30.72	APE67-dihe-in	-77.89, -2.13	-54.11, -40.82	APE12-dist-na	17.505	APE11-dist-na	19.141	APE10-dist-na	14.085	APE9-dist-out	8.656	L542M,S543T,Y545F,V555T,S557T,R562K,S564A,P565S,Y617P	None	None	XRAY	1.599	0.155	0.184	A	266	265	0	0	0	0	[[402, 653]]	1.0	4y95	Bos taurus	TYR_BTK_BOVIN	TYR	1.4e-93	318.9	1	258	258	538	539	540	542	544	430	445	449	518	520	519	521	579	567	562	561	560	559	558	557	556	475	Tyrosine-protein kinase
TYR	BTK	Q3ZC95_BOVIN	4Y95D	Q3ZC95	395	659	659.0	746:60701	Type1	Inactive	DFGin	6.649	13.862	BLBplus	-120.58, 150.23	57.17, 35.26	-62.33, 130.63	38.01, 95.62	77.89, -2.4	out-out	out	14.629	Saltbr-out	16.219	HRD-in	-73.6, -57.75	84.35, -9.39	out-out-out	SNCooo	out-out	ActLoopNT-out	7.901	ActLoopCT-out	TYR	APEdihe_oiiai	APEdist_aaao	APE10-dihe-out	-110.57, -5.62	APE9-dihe-in	-65.7, 137.52	APE8-dihe-in	-78.52, 62.83	APE8-rot-na	30.81	APE67-dihe-in	-77.8, -1.14	-54.26, -41.32	APE12-dist-na	17.517	APE11-dist-na	19.15	APE10-dist-na	14.078	APE9-dist-out	8.627	L542M,S543T,Y545F,V555T,S557T,R562K,S564A,P565S,Y617P	None	None	XRAY	1.599	0.155	0.184	D	266	265	0	0	0	0	[[402, 653]]	1.0	4y95	Bos taurus	TYR_BTK_BOVIN	TYR	1.4e-93	318.9	1	258	258	538	539	540	542	544	430	445	449	518	520	519	521	579	567	562	561	560	559	558	557	556	475	Tyrosine-protein kinase
TYR	BTK	Q3ZC95_BOVIN	4Y93A	Q3ZC95	1	658	659.0	746:60702	Type1	Inactive	DFGin	6.887	13.655	BLBplus	-120.16, 153.49	55.57, 32.74	-63.12, 134.52	38.43, 96.44	76.83, -2.76	out-out	out	15.779	Saltbr-out	13.679	HRD-in	-75.84, -56.25	76.77, -5.42	out-out-out	SNCooo	out-out	ActLoopNT-out	7.885	ActLoopCT-out	TYR	APEdihe_oiiai	APEdist_aaao	APE10-dihe-out	-102.38, -2.7	APE9-dihe-in	-68.4, 140.07	APE8-dihe-in	-79.2, 65.9	APE8-rot-na	33.51	APE67-dihe-in	-78.01, -3.3	-55.32, -41.07	APE12-dist-na	17.515	APE11-dist-na	19.106	APE10-dist-na	14.155	APE9-dist-out	8.598	L542M,S543T,V555T,R562K,S564A,P565S,Y617P	None	None	XRAY	1.695	0.159	0.195	A	446	426	0	0	0	0	[[402, 653]]	1.0	4y93	Bos taurus	TYR_BTK_BOVIN	TYR	6.5e-93	316.9	1	258	258	538	539	540	542	544	430	445	449	518	520	519	521	579	567	562	561	560	559	558	557	556	475	Tyrosine-protein kinase
TYR	BTK	Q3ZC95_BOVIN	4Y95B	Q3ZC95	395	659	659.0	746:60701,PE4:60705	Type1,Allosteric	Inactive	DFGin	6.284	14.07	BLBplus	-118.87, 151.9	58.51, 36.48	-63.81, 131.39	36.51, 95.01	77.72, -1.04	out-out	out	14.598	Saltbr-out	16.102	HRD-in	-74.38, -57.15	83.98, -6.38	out-out-out	SNCooo	out-out	ActLoopNT-out	8.126	ActLoopCT-out	TYR	APEdihe_oiiai	APEdist_aaao	APE10-dihe-out	-110.28, -7.21	APE9-dihe-in	-68.34, 135.25	APE8-dihe-in	-80.18, 64.43	APE8-rot-na	29.96	APE67-dihe-in	-80.41, -0.39	-53.51, -41.68	APE12-dist-na	17.488	APE11-dist-na	18.941	APE10-dist-na	13.901	APE9-dist-out	8.751	L542M,S543T,Y545F,V555T,S557T,R562K,S564A,P565S,Y617P	None	None	XRAY	1.599	0.155	0.184	B	266	265	0	0	0	0	[[402, 653]]	1.0	4y95	Bos taurus	TYR_BTK_BOVIN	TYR	1.4e-93	318.9	1	258	258	538	539	540	542	544	430	445	449	518	520	519	521	579	567	562	561	560	559	558	557	556	475	Tyrosine-protein kinase
TYR	BTK	Q3ZC95_BOVIN	4Y95C	Q3ZC95	395	659	659.0	746:61001,PE4:61004	Type1,Allosteric	Inactive	DFGin	6.261	14.034	BLBplus	-119.16, 152.8	57.59, 36.19	-63.2, 130.69	37.21, 95.75	78.07, -1.63	out-out	out	14.606	Saltbr-out	16.152	HRD-in	-74.98, -51.44	82.75, -9.25	out-out-out	SNCooo	out-out	ActLoopNT-out	8.104	ActLoopCT-out	TYR	APEdihe_oiiai	APEdist_aaao	APE10-dihe-out	-111.01, -6.79	APE9-dihe-in	-68.05, 136.6	APE8-dihe-in	-80.31, 63.53	APE8-rot-na	30.49	APE67-dihe-in	-79.73, -0.13	-53.01, -42.36	APE12-dist-na	17.506	APE11-dist-na	18.973	APE10-dist-na	13.927	APE9-dist-out	8.8	L542M,S543T,Y545F,V555T,S557T,R562K,S564A,P565S,Y617P	None	None	XRAY	1.599	0.155	0.184	C	266	265	0	0	0	0	[[402, 653]]	1.0	4y95	Bos taurus	TYR_BTK_BOVIN	TYR	1.4e-93	318.9	1	258	258	538	539	540	542	544	430	445	449	518	520	519	521	579	567	562	561	560	559	558	557	556	475	Tyrosine-protein kinase