KinCore

Ligand: J0P

Total number of chains: 4

Active chains: 1

Total number of genes: 2

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	ABAminus	2	50.0%	6E9WA
DFGin	BLAminus	2	50.0%	6ED6A

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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	ROCK1	ROCK1_HUMAN	6E9WA	Q13464	9	404	1354.0	J0P:501	Type1	Inactive	DFGin	5.94	12.907	ABAminus	-138.73, -20.79	-111.43, 114.1	-109.17, 19.11	307.72, 100.2	-59.06, -19.52	in-in	in	8.74	Saltbr-in	2.804	HRD-in	-69.49, -44.89	71.41, -17.92	in-in-in	SNCiii	in-in	ActLoopNT-in	3.053	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-132.98, 148.51	APE9-dihe-na	125.0, -143.28	APE8-dihe-in	-119.0, 136.17	APE8-rot-in	293.48	APE67-dihe-in	-80.63, -46.93	-50.48, -33.35	APE12-dist-in	11.461	APE11-dist-in	11.324	APE10-dist-in	5.617	APE9-dist-in	4.16	None	None	None	XRAY	2.96	0.197	0.255	A	443	383	5	0	0	0	[[76, 338]]	1.0	6e9w	AGC_ROCK1_HUMAN	AGC	4.2e-94	320.5	1	260	260	215	216	217	219	221	105	124	128	195	197	196	198	260	244	239	238	237	236	235	234	233	154	Rho-associated protein kinase 1
AGC	ROCK1	ROCK1_HUMAN	6E9WB	Q13464	7	401	1354.0	J0P:501	Type1	Inactive	DFGin	6.131	13.232	ABAminus	-138.25, -17.0	-112.71, 103.23	-100.64, 12.5	302.93, 104.22	-62.68, -19.69	in-in	in	8.572	Saltbr-in	2.859	HRD-in	-74.05, -53.13	88.59, -33.91	in-in-out	SNCiio	in-out	ActLoopNT-in	3.03	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_iioo	APE10-dihe-na	-80.59, -50.75	APE9-dihe-na	100.48, -142.0	APE8-dihe-in	-66.64, 110.65	APE8-rot-in	303.29	APE67-dihe-in	-27.98, -53.24	-75.85, -16.15	APE12-dist-in	9.367	APE11-dist-in	11.627	APE10-dist-out	9.912	APE9-dist-out	10.033	None	None	None	XRAY	2.96	0.197	0.255	B	443	380	9	0	0	0	[[76, 338]]	1.0	6e9w	AGC_ROCK1_HUMAN	AGC	4.2e-94	320.5	1	260	260	215	216	217	219	221	105	124	128	195	197	196	198	260	244	239	238	237	236	235	234	233	154	Rho-associated protein kinase 1
AGC	ROCK2	ROCK2_HUMAN	6ED6A	O75116	27	415	1388.0	J0P:501	Type1	Active	DFGin	6.479	13.361	BLAminus	-145.19, 179.01	60.98, 63.29	-87.07, 23.13	303.43, 107.85	-60.41, -48.86	in-in	in	8.532	Saltbr-in	2.744	HRD-in	-56.44, -54.27	71.45, -18.59	in-in-in	SNCiii	in-in	ActLoopNT-in	3.439	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-122.8, 126.02	APE9-dihe-na	153.03, -163.23	APE8-dihe-in	-114.06, 130.07	APE8-rot-in	328.57	APE67-dihe-in	-55.65, -29.13	-25.97, -72.15	APE12-dist-in	10.492	APE11-dist-in	11.382	APE10-dist-in	5.553	APE9-dist-in	3.96	None	None	None	XRAY	2.86	0.206	0.247	A	415	378	4	0	0	0	[[92, 354]]	1.0	6ed6	AGC_ROCK2_HUMAN	AGC	2.6e-93	317.9	1	260	260	231	232	233	235	237	121	140	144	211	213	212	214	276	260	255	254	253	252	251	250	249	170	Rho-associated protein kinase 2
AGC	ROCK2	ROCK2_HUMAN	6ED6B	O75116	28	416	1388.0	J0P:501	Type1.5_Front	Inactive	DFGin	6.399	13.183	BLAminus	-141.53, 178.3	54.07, 109.38	-133.99, 38.6	302.74, 88.83	-73.72, -23.58	in-in	in	8.537	Saltbr-in	2.814	HRD-in	-63.89, -44.38	75.08, -45.12	in-in-out	SNCiio	in-out	ActLoopNT-in	3.574	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_nnno	APE10-dihe-na	999.0, 999.0	APE9-dihe-na	999.0, -112.55	APE8-dihe-in	-56.82, 118.75	APE8-rot-in	295.99	APE67-dihe-in	-40.0, -36.43	-89.99, -12.73	APE12-dist-none	999.0	APE11-dist-none	999.0	APE10-dist-none	999.0	APE9-dist-out	10.059	None	None	None	XRAY	2.86	0.206	0.247	B	415	364	18	0	0	12	[[92, 354]]	1.0	6ed6	AGC_ROCK2_HUMAN	AGC	2.6e-93	317.9	1	260	260	231	232	233	235	237	121	140	144	211	213	212	214	276	260	255	254	253	252	251	250	249	170	Rho-associated protein kinase 2

Ligand: J0P

Total number of chains: 5

Active chains: 2

Total number of genes: 3

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	3	60.0%	6E9LA
DFGin	ABAminus	2	40.0%	6E9WA

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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	PRKACA	KAPCA_BOVIN	6E9LA	P00517	18	351	351.0	J0P:60401	Type1	Active	DFGin	6.499	14.403	BLAminus	-98.87, -153.44	32.95, 78.78	-89.6, 15.58	275.81, 59.68	-55.89, -23.51	in-in	in	8.873	Saltbr-in	2.766	HRD-in	-69.86, -50.02	57.75, 17.6	in-in-in	SNCiii	in-in	ActLoopNT-in	3.036	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-143.26, 159.36	APE9-dihe-na	132.47, -166.61	APE8-dihe-in	-110.57, 132.03	APE8-rot-in	295.04	APE67-dihe-in	-57.99, -24.14	-37.74, -55.31	APE12-dist-in	7.995	APE11-dist-in	11.766	APE10-dist-in	6.194	APE9-dist-in	4.072	None	TPO198,SEP339	TPO198,SEP339	XRAY	2.8	0.198	0.271	A	351	334	0	0	0	0	[[44, 298]]	1.0	6e9l	Bos taurus	AGC_PRKACA_BOVIN	AGC	1.3e-94	322.2	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	ROCK1	ROCK1_HUMAN	6E9WA	Q13464	9	404	1354.0	J0P:501	Type1	Inactive	DFGin	5.94	12.907	ABAminus	-138.73, -20.79	-111.43, 114.1	-109.17, 19.11	307.72, 100.2	-59.06, -19.52	in-in	in	8.74	Saltbr-in	2.804	HRD-in	-69.49, -44.89	71.41, -17.92	in-in-in	SNCiii	in-in	ActLoopNT-in	3.053	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-132.98, 148.51	APE9-dihe-na	125.0, -143.28	APE8-dihe-in	-119.0, 136.17	APE8-rot-in	293.48	APE67-dihe-in	-80.63, -46.93	-50.48, -33.35	APE12-dist-in	11.461	APE11-dist-in	11.324	APE10-dist-in	5.617	APE9-dist-in	4.16	None	None	None	XRAY	2.96	0.197	0.255	A	443	383	5	0	0	0	[[76, 338]]	1.0	6e9w	Homo sapiens	AGC_ROCK1_HUMAN	AGC	4.2e-94	320.5	1	260	260	215	216	217	219	221	105	124	128	195	197	196	198	260	244	239	238	237	236	235	234	233	154	Rho-associated protein kinase 1
AGC	ROCK1	ROCK1_HUMAN	6E9WB	Q13464	7	401	1354.0	J0P:501	Type1	Inactive	DFGin	6.131	13.232	ABAminus	-138.25, -17.0	-112.71, 103.23	-100.64, 12.5	302.93, 104.22	-62.68, -19.69	in-in	in	8.572	Saltbr-in	2.859	HRD-in	-74.05, -53.13	88.59, -33.91	in-in-out	SNCiio	in-out	ActLoopNT-in	3.03	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_iioo	APE10-dihe-na	-80.59, -50.75	APE9-dihe-na	100.48, -142.0	APE8-dihe-in	-66.64, 110.65	APE8-rot-in	303.29	APE67-dihe-in	-27.98, -53.24	-75.85, -16.15	APE12-dist-in	9.367	APE11-dist-in	11.627	APE10-dist-out	9.912	APE9-dist-out	10.033	None	None	None	XRAY	2.96	0.197	0.255	B	443	380	9	0	0	0	[[76, 338]]	1.0	6e9w	Homo sapiens	AGC_ROCK1_HUMAN	AGC	4.2e-94	320.5	1	260	260	215	216	217	219	221	105	124	128	195	197	196	198	260	244	239	238	237	236	235	234	233	154	Rho-associated protein kinase 1
AGC	ROCK2	ROCK2_HUMAN	6ED6A	O75116	27	415	1388.0	J0P:501	Type1	Active	DFGin	6.479	13.361	BLAminus	-145.19, 179.01	60.98, 63.29	-87.07, 23.13	303.43, 107.85	-60.41, -48.86	in-in	in	8.532	Saltbr-in	2.744	HRD-in	-56.44, -54.27	71.45, -18.59	in-in-in	SNCiii	in-in	ActLoopNT-in	3.439	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-122.8, 126.02	APE9-dihe-na	153.03, -163.23	APE8-dihe-in	-114.06, 130.07	APE8-rot-in	328.57	APE67-dihe-in	-55.65, -29.13	-25.97, -72.15	APE12-dist-in	10.492	APE11-dist-in	11.382	APE10-dist-in	5.553	APE9-dist-in	3.96	None	None	None	XRAY	2.86	0.206	0.247	A	415	378	4	0	0	0	[[92, 354]]	1.0	6ed6	Homo sapiens	AGC_ROCK2_HUMAN	AGC	2.6e-93	317.9	1	260	260	231	232	233	235	237	121	140	144	211	213	212	214	276	260	255	254	253	252	251	250	249	170	Rho-associated protein kinase 2
AGC	ROCK2	ROCK2_HUMAN	6ED6B	O75116	28	416	1388.0	J0P:501	Type1.5_Front	Inactive	DFGin	6.399	13.183	BLAminus	-141.53, 178.3	54.07, 109.38	-133.99, 38.6	302.74, 88.83	-73.72, -23.58	in-in	in	8.537	Saltbr-in	2.814	HRD-in	-63.89, -44.38	75.08, -45.12	in-in-out	SNCiio	in-out	ActLoopNT-in	3.574	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_nnno	APE10-dihe-na	999.0, 999.0	APE9-dihe-na	999.0, -112.55	APE8-dihe-in	-56.82, 118.75	APE8-rot-in	295.99	APE67-dihe-in	-40.0, -36.43	-89.99, -12.73	APE12-dist-none	999.0	APE11-dist-none	999.0	APE10-dist-none	999.0	APE9-dist-out	10.059	None	None	None	XRAY	2.86	0.206	0.247	B	415	364	18	0	0	12	[[92, 354]]	1.0	6ed6	Homo sapiens	AGC_ROCK2_HUMAN	AGC	2.6e-93	317.9	1	260	260	231	232	233	235	237	121	140	144	211	213	212	214	276	260	255	254	253	252	251	250	249	170	Rho-associated protein kinase 2

Ligand: J0P

Total number of chains: 1

Active chains: 1

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	1	100.0%	6E9LA

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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	PRKACA	KAPCA_BOVIN	6E9LA	P00517	18	351	351.0	J0P:60401	Type1	Active	DFGin	6.499	14.403	BLAminus	-98.87, -153.44	32.95, 78.78	-89.6, 15.58	275.81, 59.68	-55.89, -23.51	in-in	in	8.873	Saltbr-in	2.766	HRD-in	-69.86, -50.02	57.75, 17.6	in-in-in	SNCiii	in-in	ActLoopNT-in	3.036	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-143.26, 159.36	APE9-dihe-na	132.47, -166.61	APE8-dihe-in	-110.57, 132.03	APE8-rot-in	295.04	APE67-dihe-in	-57.99, -24.14	-37.74, -55.31	APE12-dist-in	7.995	APE11-dist-in	11.766	APE10-dist-in	6.194	APE9-dist-in	4.072	None	TPO198,SEP339	TPO198,SEP339	XRAY	2.8	0.198	0.271	A	351	334	0	0	0	0	[[44, 298]]	1.0	6e9l	Bos taurus	AGC_PRKACA_BOVIN	AGC	1.3e-94	322.2	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