KinCore

Ligand: I76

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	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

Ligand: I76

Total number of chains: 3

Active chains: 0

Total number of genes: 2

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	1	33.3%	4DGGB
DFGin	BLBminus	1	33.3%	4DGGA
None	None	1	33.3%	3V51A

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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	SRC	SRC_CHICK	4DGGB	P00523	256	533	533.0	I76:601	Type1.5_Back	Inactive	DFGin	6.612	15.565	BLAminus	-139.0, 162.57	58.54, 78.29	-80.96, 80.83	286.83, 69.82	61.95, 6.6	out-out	out	12.972	Saltbr-out	13.324	HRD-in	-76.75, -55.14	88.94, -27.53	out-out-out	SNCooo	out-out	ActLoopNT-out	11.432	ActLoopCT-out	TYR	APEdihe_nniai	APEdist_aaao	APE10-dihe-none	999.0, 999.0	APE9-dihe-none	999.0, 87.99	APE8-dihe-in	-80.3, 71.17	APE8-rot-na	34.3	APE67-dihe-in	-66.28, -28.18	-71.13, -18.84	APE12-dist-na	999.0	APE11-dist-na	999.0	APE10-dist-na	999.0	APE9-dist-out	9.474	None	None	None	XRAY	2.65	0.21	0.252	B	286	259	19	0	0	13	[[267, 518]]	1.0	4dgg	Gallus gallus	TYR_SRC_CHICK	TYR	3.4e-94	320.9	1	260	260	403	404	405	407	409	295	310	314	383	385	384	386	444	432	427	426	425	424	423	422	421	339	Proto-oncogene tyrosine-protein kinase Src
TYR	SRC	SRC_CHICK	4DGGA	P00523	256	533	533.0	I76:601	Type1.5_Front	Inactive	DFGin	7.182	16.052	BLBminus	-138.93, 160.43	60.89, 77.08	-83.17, 130.88	289.59, 69.05	-67.2, 999.0	out-none	out	12.501	Saltbr-none	999.0	HRD-in	-77.19, -53.85	87.04, -25.32	none-none-out	SNCnno	none-out	ActLoopNT-none	999.0	ActLoopCT-out	TYR	APEdihe_nniai	APEdist_aaao	APE10-dihe-none	999.0, 999.0	APE9-dihe-none	999.0, 148.96	APE8-dihe-in	-89.03, 71.14	APE8-rot-na	37.27	APE67-dihe-in	-65.17, -28.22	-72.82, -18.07	APE12-dist-na	999.0	APE11-dist-na	999.0	APE10-dist-na	999.0	APE9-dist-out	9.855	None	None	None	XRAY	2.65	0.21	0.252	A	286	261	17	0	0	17	[[267, 518]]	1.0	4dgg	Gallus gallus	TYR_SRC_CHICK	TYR	3.4e-94	320.9	1	260	260	403	404	405	407	409	295	310	314	383	385	384	386	444	432	427	426	425	424	423	422	421	339	Proto-oncogene tyrosine-protein kinase Src
CAMK	CDPK1	Q9BJF5_TOXGO	3V51A	Q9BJF5	43	507	507.0	I76:701	Type1.5_Back	Inactive	None	11.621	17.491	None	-103.86, 156.43	80.51, 11.08	-55.27, 132.65	255.66, 102.13	88.39, -19.01	out-out	out	14.246	Saltbr-out	15.414	HRD-in	-87.55, -56.73	77.91, -30.08	out-out-out	SNCooo	out-out	ActLoopNT-out	5.602	ActLoopCT-out	nonTYR	APEdihe_aaooi	APEdist_iooo	APE10-dihe-na	-53.66, 131.19	APE9-dihe-na	97.99, -20.38	APE8-dihe-out	-74.28, -35.69	APE8-rot-out	57.07	APE67-dihe-in	-66.67, -30.42	-63.26, -28.58	APE12-dist-in	13.71	APE11-dist-out	15.908	APE10-dist-out	18.645	APE9-dist-out	11.591	None	None	None	XRAY	1.95	0.199	0.234	A	484	459	0	0	0	0	[[51, 308]]	1.0	3v51	Toxoplasma gondii	CAMK_CDPK1_TOXGO	CAMK	4.6e-90	307.7	1	256	256	194	195	196	198	200	80	99	103	171	173	172	174	232	221	216	215	214	213	212	211	210	129	non-specific serine/threonine protein kinase

Ligand: I76

Total number of chains: 3

Active chains: 0

Total number of genes: 2

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	1	33.3%	4DGGB
DFGin	BLBminus	1	33.3%	4DGGA
None	None	1	33.3%	3V51A

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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	SRC	SRC_CHICK	4DGGB	P00523	256	533	533.0	I76:601	Type1.5_Back	Inactive	DFGin	6.612	15.565	BLAminus	-139.0, 162.57	58.54, 78.29	-80.96, 80.83	286.83, 69.82	61.95, 6.6	out-out	out	12.972	Saltbr-out	13.324	HRD-in	-76.75, -55.14	88.94, -27.53	out-out-out	SNCooo	out-out	ActLoopNT-out	11.432	ActLoopCT-out	TYR	APEdihe_nniai	APEdist_aaao	APE10-dihe-none	999.0, 999.0	APE9-dihe-none	999.0, 87.99	APE8-dihe-in	-80.3, 71.17	APE8-rot-na	34.3	APE67-dihe-in	-66.28, -28.18	-71.13, -18.84	APE12-dist-na	999.0	APE11-dist-na	999.0	APE10-dist-na	999.0	APE9-dist-out	9.474	None	None	None	XRAY	2.65	0.21	0.252	B	286	259	19	0	0	13	[[267, 518]]	1.0	4dgg	Gallus gallus	TYR_SRC_CHICK	TYR	3.4e-94	320.9	1	260	260	403	404	405	407	409	295	310	314	383	385	384	386	444	432	427	426	425	424	423	422	421	339	Proto-oncogene tyrosine-protein kinase Src
TYR	SRC	SRC_CHICK	4DGGA	P00523	256	533	533.0	I76:601	Type1.5_Front	Inactive	DFGin	7.182	16.052	BLBminus	-138.93, 160.43	60.89, 77.08	-83.17, 130.88	289.59, 69.05	-67.2, 999.0	out-none	out	12.501	Saltbr-none	999.0	HRD-in	-77.19, -53.85	87.04, -25.32	none-none-out	SNCnno	none-out	ActLoopNT-none	999.0	ActLoopCT-out	TYR	APEdihe_nniai	APEdist_aaao	APE10-dihe-none	999.0, 999.0	APE9-dihe-none	999.0, 148.96	APE8-dihe-in	-89.03, 71.14	APE8-rot-na	37.27	APE67-dihe-in	-65.17, -28.22	-72.82, -18.07	APE12-dist-na	999.0	APE11-dist-na	999.0	APE10-dist-na	999.0	APE9-dist-out	9.855	None	None	None	XRAY	2.65	0.21	0.252	A	286	261	17	0	0	17	[[267, 518]]	1.0	4dgg	Gallus gallus	TYR_SRC_CHICK	TYR	3.4e-94	320.9	1	260	260	403	404	405	407	409	295	310	314	383	385	384	386	444	432	427	426	425	424	423	422	421	339	Proto-oncogene tyrosine-protein kinase Src
CAMK	CDPK1	Q9BJF5_TOXGO	3V51A	Q9BJF5	43	507	507.0	I76:701	Type1.5_Back	Inactive	None	11.621	17.491	None	-103.86, 156.43	80.51, 11.08	-55.27, 132.65	255.66, 102.13	88.39, -19.01	out-out	out	14.246	Saltbr-out	15.414	HRD-in	-87.55, -56.73	77.91, -30.08	out-out-out	SNCooo	out-out	ActLoopNT-out	5.602	ActLoopCT-out	nonTYR	APEdihe_aaooi	APEdist_iooo	APE10-dihe-na	-53.66, 131.19	APE9-dihe-na	97.99, -20.38	APE8-dihe-out	-74.28, -35.69	APE8-rot-out	57.07	APE67-dihe-in	-66.67, -30.42	-63.26, -28.58	APE12-dist-in	13.71	APE11-dist-out	15.908	APE10-dist-out	18.645	APE9-dist-out	11.591	None	None	None	XRAY	1.95	0.199	0.234	A	484	459	0	0	0	0	[[51, 308]]	1.0	3v51	Toxoplasma gondii	CAMK_CDPK1_TOXGO	CAMK	4.6e-90	307.7	1	256	256	194	195	196	198	200	80	99	103	171	173	172	174	232	221	216	215	214	213	212	211	210	129	non-specific serine/threonine protein kinase