KinCore

Ligand: BX1

Total number of chains: 3

Active chains: 2

Total number of genes: 2

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	2	66.7%	9NFSA
DFGin	None	1	33.3%	2XKFA

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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	DFG-Asp_rot_label	XDFG φ,ψ	DFG-Asp φ,ψ	DFG-Asp χ1,χ2	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
AGC	PRKACA	KAPCA_HUMAN	9NFSA	P17612	4	351	351.0	A1BX1:60501	Type1	Active	DFGin	6.289	13.616	BLAminus	DFGAsp-rot-in	-130.7785, 168.6135	68.445, 100.1007	196.8975, -50.7087	-112.4058, 21.0811	282.979, 73.4956	-56.8821, -13.5221	in-in	in	8.891	Saltbr-in	3.337	HRD-in	-93.0982, -57.1021	79.0878, 19.7924	in-in-in	SNCiii	in-in	ActLoopNT-in	3.027	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-127.4241, 172.8177	APE9-dihe-na	140.5312, -147.403	APE8-dihe-in	-129.0541, 120.1432	APE8-rot-in	289.8434	APE67-dihe-in	-57.6402, -31.505	-31.3289, -51.1398	APE12-dist-in	7.963	APE11-dist-in	11.385	APE10-dist-in	5.783	APE9-dist-in	3.659	None	TPO198	TPO198	XRAY	2.45	0.282	0.334	A	405	336	0	0	0	0	[[44, 298]]	1.0	9nfs	AGC_PRKACA_HUMAN	AGC	7.3e-95	323.1	1	260	260	184	185	186	188	190	73	92	96	164	166	165	167	221	209	204	203	202	201	200	199	198	122	cAMP-dependent protein kinase catalytic subunit alpha
AGC	PRKACA	KAPCA_HUMAN	9NFSB	P17612	4	351	351.0	A1BX1:60501	Type1	Active	DFGin	6.023	13.704	BLAminus	DFGAsp-rot-in	-121.9669, 172.2508	74.2554, 88.121	200.0384, -6.3976	-106.7477, 23.5957	283.7269, 74.2926	-55.4029, -13.3176	in-in	in	8.684	Saltbr-in	2.762	HRD-in	-107.072, -47.5862	65.993, 15.1387	in-in-in	SNCiii	in-in	ActLoopNT-in	2.89	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-130.2547, 176.76	APE9-dihe-na	135.9619, -132.0663	APE8-dihe-in	-149.8201, 125.8002	APE8-rot-in	307.1569	APE67-dihe-in	-54.1174, -49.0959	-37.929, -47.3475	APE12-dist-in	7.889	APE11-dist-in	11.281	APE10-dist-in	5.755	APE9-dist-in	3.467	None	TPO198	TPO198	XRAY	2.45	0.282	0.334	B	405	336	0	0	0	0	[[44, 298]]	1.0	9nfs	AGC_PRKACA_HUMAN	AGC	7.3e-95	323.1	1	260	260	184	185	186	188	190	73	92	96	164	166	165	167	221	209	204	203	202	201	200	199	198	122	cAMP-dependent protein kinase catalytic subunit alpha
NEK	NEK2	NEK2_HUMAN	2XKFA	P51955	3	271	445.0	BX1:61280	Type1	Inactive	DFGin	8.024	14.793	None	DFGAsp-rot-in	-136.65, 176.84	62.75, 83.47	203.48, -14.96	-107.53, 999.0	295.67, 92.44	999.0, 999.0	out-out	out	12.097	Saltbr-out	8.669	HRD-none	999.0, 999.0	999.0, -165.83	out-none-out	SNCono	none-out	ActLoopNT-none	999.0	ActLoopCT-out	nonTYR	APEdihe_aaioo	APEdist_nnno	APE10-dihe-na	-96.76, -179.12	APE9-dihe-na	106.62, 145.4	APE8-dihe-in	-83.33, 139.63	APE8-rot-out	49.39	APE67-dihe-out	-45.16, -35.54	-81.58, 70.28	APE12-dist-none	999.0	APE11-dist-none	999.0	APE10-dist-none	999.0	APE9-dist-out	16.855	None	None	None	XRAY	2.35	0.174	0.222	A	279	242	27	0	0	15	[[8, 271]]	1.0	2xkf	NEK_NEK2_HUMAN	NEK	8e-110	372.3	1	256	256	158	159	160	162	164	37	55	59	138	140	139	141	198	186	181	180	179	178	177	176	175	87	Serine/threonine-protein kinase Nek2

Ligand: BX1

Total number of chains: 3

Active chains: 2

Total number of genes: 2

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	2	66.7%	9NFSA
DFGin	None	1	33.3%	2XKFA

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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	DFG-Asp_rot_label	XDFG φ,ψ	DFG-Asp φ,ψ	DFG-Asp χ1,χ2	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
AGC	PRKACA	KAPCA_HUMAN	9NFSA	P17612	4	351	351.0	A1BX1:60501	Type1	Active	DFGin	6.289	13.616	BLAminus	DFGAsp-rot-in	-130.7785, 168.6135	68.445, 100.1007	196.8975, -50.7087	-112.4058, 21.0811	282.979, 73.4956	-56.8821, -13.5221	in-in	in	8.891	Saltbr-in	3.337	HRD-in	-93.0982, -57.1021	79.0878, 19.7924	in-in-in	SNCiii	in-in	ActLoopNT-in	3.027	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-127.4241, 172.8177	APE9-dihe-na	140.5312, -147.403	APE8-dihe-in	-129.0541, 120.1432	APE8-rot-in	289.8434	APE67-dihe-in	-57.6402, -31.505	-31.3289, -51.1398	APE12-dist-in	7.963	APE11-dist-in	11.385	APE10-dist-in	5.783	APE9-dist-in	3.659	None	TPO198	TPO198	XRAY	2.45	0.282	0.334	A	405	336	0	0	0	0	[[44, 298]]	1.0	9nfs	Homo sapiens	AGC_PRKACA_HUMAN	AGC	7.3e-95	323.1	1	260	260	184	185	186	188	190	73	92	96	164	166	165	167	221	209	204	203	202	201	200	199	198	122	cAMP-dependent protein kinase catalytic subunit alpha
AGC	PRKACA	KAPCA_HUMAN	9NFSB	P17612	4	351	351.0	A1BX1:60501	Type1	Active	DFGin	6.023	13.704	BLAminus	DFGAsp-rot-in	-121.9669, 172.2508	74.2554, 88.121	200.0384, -6.3976	-106.7477, 23.5957	283.7269, 74.2926	-55.4029, -13.3176	in-in	in	8.684	Saltbr-in	2.762	HRD-in	-107.072, -47.5862	65.993, 15.1387	in-in-in	SNCiii	in-in	ActLoopNT-in	2.89	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-130.2547, 176.76	APE9-dihe-na	135.9619, -132.0663	APE8-dihe-in	-149.8201, 125.8002	APE8-rot-in	307.1569	APE67-dihe-in	-54.1174, -49.0959	-37.929, -47.3475	APE12-dist-in	7.889	APE11-dist-in	11.281	APE10-dist-in	5.755	APE9-dist-in	3.467	None	TPO198	TPO198	XRAY	2.45	0.282	0.334	B	405	336	0	0	0	0	[[44, 298]]	1.0	9nfs	Homo sapiens	AGC_PRKACA_HUMAN	AGC	7.3e-95	323.1	1	260	260	184	185	186	188	190	73	92	96	164	166	165	167	221	209	204	203	202	201	200	199	198	122	cAMP-dependent protein kinase catalytic subunit alpha
NEK	NEK2	NEK2_HUMAN	2XKFA	P51955	3	271	445.0	BX1:61280	Type1	Inactive	DFGin	8.024	14.793	None	DFGAsp-rot-in	-136.65, 176.84	62.75, 83.47	203.48, -14.96	-107.53, 999.0	295.67, 92.44	999.0, 999.0	out-out	out	12.097	Saltbr-out	8.669	HRD-none	999.0, 999.0	999.0, -165.83	out-none-out	SNCono	none-out	ActLoopNT-none	999.0	ActLoopCT-out	nonTYR	APEdihe_aaioo	APEdist_nnno	APE10-dihe-na	-96.76, -179.12	APE9-dihe-na	106.62, 145.4	APE8-dihe-in	-83.33, 139.63	APE8-rot-out	49.39	APE67-dihe-out	-45.16, -35.54	-81.58, 70.28	APE12-dist-none	999.0	APE11-dist-none	999.0	APE10-dist-none	999.0	APE9-dist-out	16.855	None	None	None	XRAY	2.35	0.174	0.222	A	279	242	27	0	0	15	[[8, 271]]	1.0	2xkf	Homo sapiens	NEK_NEK2_HUMAN	NEK	8e-110	372.3	1	256	256	158	159	160	162	164	37	55	59	138	140	139	141	198	186	181	180	179	178	177	176	175	87	Serine/threonine-protein kinase Nek2

Ligand: BX1

Total number of chains: 0

Active chains: 0

Total number of genes: 0

Spatial label	Dihedral label	Number of Chains	Percent	Representative

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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	DFG-Asp_rot_label	XDFG φ,ψ	DFG-Asp φ,ψ	DFG-Asp χ1,χ2	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