KinCore

Ligand: A1AAC

Total number of chains: 1

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
None	None	1	100.0%	8VB5A

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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	ERBB2	ERBB2_HUMAN	8VB5A	P04626	706	990	1255.0	A1AAC:61101	Type1	Inactive	None	999.0	13.127	None	-138.51, 178.96	59.5, 31.82	-81.44, 146.92	46.7, 89.0	57.03, 36.14	out-out	out	13.5823	Saltbr-out	11.2898	HRD-in	-68.6, -58.45	82.76, -10.58	out-out-out	SNCooo	out-out	ActLoopNT-out	9.6563	ActLoopCT-out	TYR	APEdihe_iiiai	APEdist_aaao	APE10-dihe-in	-78.45, 136.82	APE9-dihe-in	-65.23, 128.82	APE8-dihe-in	-78.23, 60.2	APE8-rot-na	33.2	APE67-dihe-in	-78.8, -4.76	-48.22, -40.86	APE12-dist-na	12.4386	APE11-dist-na	13.1039	APE10-dist-na	15.3619	APE9-dist-out	9.0113	None	None	None	XRAY	1.48	0.147	0.187	A	342.0	285.0	0	30	30	0	[[720, 978]]	1.0	8vb5	TYR_ERBB2_HUMAN	TYR	8.4e-84	286.9	2.0	260.0	259.0	862	863	864	866	868	753	770	-9999	842	844	843	845.0	904	892	887	886	885	884	883	882	881	799	Receptor tyrosine-protein kinase erbB-2

Ligand: A1AAC

Total number of chains: 1

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
None	None	1	100.0%	8VB5A

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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	ERBB2	ERBB2_HUMAN	8VB5A	P04626	706	990	1255.0	A1AAC:61101	Type1	Inactive	None	999.0	13.127	None	-138.51, 178.96	59.5, 31.82	-81.44, 146.92	46.7, 89.0	57.03, 36.14	out-out	out	13.5823	Saltbr-out	11.2898	HRD-in	-68.6, -58.45	82.76, -10.58	out-out-out	SNCooo	out-out	ActLoopNT-out	9.6563	ActLoopCT-out	TYR	APEdihe_iiiai	APEdist_aaao	APE10-dihe-in	-78.45, 136.82	APE9-dihe-in	-65.23, 128.82	APE8-dihe-in	-78.23, 60.2	APE8-rot-na	33.2	APE67-dihe-in	-78.8, -4.76	-48.22, -40.86	APE12-dist-na	12.4386	APE11-dist-na	13.1039	APE10-dist-na	15.3619	APE9-dist-out	9.0113	None	None	None	XRAY	1.48	0.147	0.187	A	342.0	285.0	0	30	30	0	[[720, 978]]	1.0	8vb5	Homo sapiens	TYR_ERBB2_HUMAN	TYR	8.4e-84	286.9	2.0	260.0	259.0	862	863	864	866	868	753	770	-9999	842	844	843	845.0	904	892	887	886	885	884	883	882	881	799	Receptor tyrosine-protein kinase erbB-2

Ligand: A1AAC

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