KinCore

Ligand: ITQ

Total number of chains: 3

Active chains: 1

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	3	100.0%	2ITQA

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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	EGFR	EGFR_HUMAN	2ITWA	P00533	696	1018	1210.0	ITQ:2018	Type1	Inactive	DFGin	5.853	15.473	BLAminus	-142.09, -169.34	57.7, 89.5	-104.27, 29.57	295.26, 97.45	-82.52, 26.8	in-out	in	9.115	Saltbr-out	3.924	HRD-in	-65.22, -40.15	57.71, 1.3	out-in-in	SNCoii	in-in	ActLoopNT-in	3.015	ActLoopCT-in	TYR	APEdihe_iiiai	APEdist_aaai	APE10-dihe-in	-54.02, 133.84	APE9-dihe-in	-142.1, 144.15	APE8-dihe-in	-78.28, 106.03	APE8-rot-na	33.32	APE67-dihe-in	-72.11, 0.73	-63.71, -37.22	APE12-dist-na	12.476	APE11-dist-na	10.833	APE10-dist-na	10.644	APE9-dist-in	6.454	None	None	None	XRAY	2.88	0.191	0.256	A	327	301	0	0	0	0	[[712, 970]]	1.0	2itw	TYR_EGFR_HUMAN	TYR	1e-87	299.8	3	259	257	854	855	856	858	860	745	762	766	834	836	835	837	896	884	879	878	877	876	875	874	873	791	Epidermal growth factor receptor
TYR	EGFR	EGFR_HUMAN	2ITQA	P00533	697	1018	1210.0	ITQ:2019	Type1	Active	DFGin	6.078	15.164	BLAminus	-134.28, -154.87	40.05, 86.95	-97.26, 14.78	286.7, 93.76	-49.66, -18.35	in-in	in	8.212	Saltbr-in	2.496	HRD-in	-68.58, -43.07	56.84, -0.76	in-in-in	SNCiii	in-in	ActLoopNT-in	2.985	ActLoopCT-in	TYR	APEdihe_iiiai	APEdist_aaai	APE10-dihe-in	-55.75, 129.22	APE9-dihe-in	-146.28, 133.97	APE8-dihe-in	-72.77, 108.98	APE8-rot-na	28.27	APE67-dihe-in	-74.85, -6.78	-74.35, -36.29	APE12-dist-na	12.367	APE11-dist-na	10.751	APE10-dist-na	10.745	APE9-dist-in	6.881	G719S	None	None	XRAY	2.68	0.2	0.263	A	327	300	0	0	0	0	[[712, 970]]	1.0	2itq	TYR_EGFR_HUMAN	TYR	9.6e-87	296.6	3	259	257	854	855	856	858	860	745	762	766	834	836	835	837	896	884	879	878	877	876	875	874	873	791	Epidermal growth factor receptor
TYR	EGFR	EGFR_HUMAN	2ITUA	P00533	696	1019	1210.0	ITQ:2020	Type1	Inactive	DFGin	6.271	15.627	BLAminus	-134.44, -171.23	59.25, 91.54	-108.34, 5.63	292.29, 91.0	-53.91, 9.05	in-out	in	9.044	Saltbr-out	3.774	HRD-in	-68.49, -42.0	55.69, 2.63	out-in-none	SNCoin	in-none	ActLoopNT-in	2.893	ActLoopCT-none	TYR	APEdihe_nniai	APEdist_aaai	APE10-dihe-none	999.0, 999.0	APE9-dihe-none	999.0, 124.97	APE8-dihe-in	-92.92, 81.72	APE8-rot-na	21.85	APE67-dihe-in	-65.11, -0.4	-64.03, -44.58	APE12-dist-na	999.0	APE11-dist-na	999.0	APE10-dist-na	999.0	APE9-dist-in	7.666	L858R	None	None	XRAY	2.8	0.201	0.258	A	327	304	10	0	0	10	[[712, 970]]	1.0	2itu	TYR_EGFR_HUMAN	TYR	1.1e-86	296.4	3	259	257	854	855	856	858	860	745	762	766	834	836	835	837	896	884	879	878	877	876	875	874	873	791	Epidermal growth factor receptor

Ligand: ITQ

Total number of chains: 3

Active chains: 1

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	3	100.0%	2ITQA

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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	EGFR	EGFR_HUMAN	2ITWA	P00533	696	1018	1210.0	ITQ:2018	Type1	Inactive	DFGin	5.853	15.473	BLAminus	-142.09, -169.34	57.7, 89.5	-104.27, 29.57	295.26, 97.45	-82.52, 26.8	in-out	in	9.115	Saltbr-out	3.924	HRD-in	-65.22, -40.15	57.71, 1.3	out-in-in	SNCoii	in-in	ActLoopNT-in	3.015	ActLoopCT-in	TYR	APEdihe_iiiai	APEdist_aaai	APE10-dihe-in	-54.02, 133.84	APE9-dihe-in	-142.1, 144.15	APE8-dihe-in	-78.28, 106.03	APE8-rot-na	33.32	APE67-dihe-in	-72.11, 0.73	-63.71, -37.22	APE12-dist-na	12.476	APE11-dist-na	10.833	APE10-dist-na	10.644	APE9-dist-in	6.454	None	None	None	XRAY	2.88	0.191	0.256	A	327	301	0	0	0	0	[[712, 970]]	1.0	2itw	Homo sapiens	TYR_EGFR_HUMAN	TYR	1e-87	299.8	3	259	257	854	855	856	858	860	745	762	766	834	836	835	837	896	884	879	878	877	876	875	874	873	791	Epidermal growth factor receptor
TYR	EGFR	EGFR_HUMAN	2ITQA	P00533	697	1018	1210.0	ITQ:2019	Type1	Active	DFGin	6.078	15.164	BLAminus	-134.28, -154.87	40.05, 86.95	-97.26, 14.78	286.7, 93.76	-49.66, -18.35	in-in	in	8.212	Saltbr-in	2.496	HRD-in	-68.58, -43.07	56.84, -0.76	in-in-in	SNCiii	in-in	ActLoopNT-in	2.985	ActLoopCT-in	TYR	APEdihe_iiiai	APEdist_aaai	APE10-dihe-in	-55.75, 129.22	APE9-dihe-in	-146.28, 133.97	APE8-dihe-in	-72.77, 108.98	APE8-rot-na	28.27	APE67-dihe-in	-74.85, -6.78	-74.35, -36.29	APE12-dist-na	12.367	APE11-dist-na	10.751	APE10-dist-na	10.745	APE9-dist-in	6.881	G719S	None	None	XRAY	2.68	0.2	0.263	A	327	300	0	0	0	0	[[712, 970]]	1.0	2itq	Homo sapiens	TYR_EGFR_HUMAN	TYR	9.6e-87	296.6	3	259	257	854	855	856	858	860	745	762	766	834	836	835	837	896	884	879	878	877	876	875	874	873	791	Epidermal growth factor receptor
TYR	EGFR	EGFR_HUMAN	2ITUA	P00533	696	1019	1210.0	ITQ:2020	Type1	Inactive	DFGin	6.271	15.627	BLAminus	-134.44, -171.23	59.25, 91.54	-108.34, 5.63	292.29, 91.0	-53.91, 9.05	in-out	in	9.044	Saltbr-out	3.774	HRD-in	-68.49, -42.0	55.69, 2.63	out-in-none	SNCoin	in-none	ActLoopNT-in	2.893	ActLoopCT-none	TYR	APEdihe_nniai	APEdist_aaai	APE10-dihe-none	999.0, 999.0	APE9-dihe-none	999.0, 124.97	APE8-dihe-in	-92.92, 81.72	APE8-rot-na	21.85	APE67-dihe-in	-65.11, -0.4	-64.03, -44.58	APE12-dist-na	999.0	APE11-dist-na	999.0	APE10-dist-na	999.0	APE9-dist-in	7.666	L858R	None	None	XRAY	2.8	0.201	0.258	A	327	304	10	0	0	10	[[712, 970]]	1.0	2itu	Homo sapiens	TYR_EGFR_HUMAN	TYR	1.1e-86	296.4	3	259	257	854	855	856	858	860	745	762	766	834	836	835	837	896	884	879	878	877	876	875	874	873	791	Epidermal growth factor receptor

Ligand: ITQ

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	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