KinCore

Ligand: A1IUI

Total number of chains: 1

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	ABAminus	1	100.0%	9HFPA

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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
AGC	ROCK2	ROCK2_HUMAN	9HFPA	O75116	23	417	1388.0	A1IUI:501	Type1	Inactive	DFGin	6.3249	13.4859	ABAminus	-116.81, -23.83	-103.61, 131.6	-131.15, 17.95	300.42, 103.4	-50.91, -44.1	in-in	in	8.775	Saltbr-in	2.9731	HRD-in	-60.74, -61.14	76.47, -4.94	in-in-in	SNCiii	in-in	ActLoopNT-in	3.0445	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-130.76, 160.47	APE9-dihe-na	106.89, -168.78	APE8-dihe-in	-100.64, 133.74	APE8-rot-in	307.74	APE67-dihe-in	-64.45, -23.8	-40.67, -47.85	APE12-dist-in	10.2329	APE11-dist-in	11.3544	APE10-dist-in	5.4907	APE9-dist-in	3.677	None	None	None	XRAY	2.92	0.206	0.22	A	396.0	391.0	0	29	29	0	[[92, 354]]	1.0	9hfp	AGC_ROCK2_HUMAN	AGC	2.3e-93	318.0	1.0	260.0	260.0	231	232	233	235	237	121	140	144	211	213	212	214.0	276	260	255	254	253	252	251	250	249	170	Rho-associated protein kinase 2

Ligand: A1IUI

Total number of chains: 1

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	ABAminus	1	100.0%	9HFPA

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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
AGC	ROCK2	ROCK2_HUMAN	9HFPA	O75116	23	417	1388.0	A1IUI:501	Type1	Inactive	DFGin	6.3249	13.4859	ABAminus	-116.81, -23.83	-103.61, 131.6	-131.15, 17.95	300.42, 103.4	-50.91, -44.1	in-in	in	8.775	Saltbr-in	2.9731	HRD-in	-60.74, -61.14	76.47, -4.94	in-in-in	SNCiii	in-in	ActLoopNT-in	3.0445	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-130.76, 160.47	APE9-dihe-na	106.89, -168.78	APE8-dihe-in	-100.64, 133.74	APE8-rot-in	307.74	APE67-dihe-in	-64.45, -23.8	-40.67, -47.85	APE12-dist-in	10.2329	APE11-dist-in	11.3544	APE10-dist-in	5.4907	APE9-dist-in	3.677	None	None	None	XRAY	2.92	0.206	0.22	A	396.0	391.0	0	29	29	0	[[92, 354]]	1.0	9hfp	Homo sapiens	AGC_ROCK2_HUMAN	AGC	2.3e-93	318.0	1.0	260.0	260.0	231	232	233	235	237	121	140	144	211	213	212	214.0	276	260	255	254	253	252	251	250	249	170	Rho-associated protein kinase 2

Ligand: A1IUI

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