KinCore

Ligand: 2AI

Total number of chains: 3

Active chains: 0

Total number of genes: 2

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	3	100.0%	6Q7KA

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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
CMGC	MAPK1	MK01_HUMAN	6Q7KA	P28482	8	357	360.0	2AI:402	Type1	Inactive	DFGin	6.632	16.33	BLAminus	-133.8, 178.83	63.78, 79.31	-92.04, 27.48	287.22, 82.56	-61.45, -34.33	out-out	out	10.196	Saltbr-out	6.12	HRD-in	-75.78, -49.45	68.06, 4.85	out-in-in	SNCoii	in-in	ActLoopNT-in	2.758	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-100.75, -11.98	APE9-dihe-na	-70.17, 165.14	APE8-dihe-in	-64.85, 129.41	APE8-rot-in	320.27	APE67-dihe-in	-61.77, -17.43	-50.8, -55.55	APE12-dist-in	13.735	APE11-dist-in	10.523	APE10-dist-in	7.495	APE9-dist-in	4.475	None	None	CME161	XRAY	1.84	0.214	0.263	A	368	346	0	0	0	0	[[25, 313]]	1.0	6q7k	CMGC_MAPK1_HUMAN	CMGC	9.9e-86	293.6	1	301	301	166	167	168	170	172	54	71	75	146	148	147	149	210	197	192	191	190	189	188	187	186	106	Mitogen-activated protein kinase 1
TKL	ACVR1	ACVR1_HUMAN	5S7NB	Q04771	207	499	509.0	LU8:501,2AI:505	Type1,Allosteric	Inactive	DFGin	7.005	13.42	BLAminus	-126.13, 161.61	77.78, 88.49	-101.78, 20.71	303.39, 175.45	-67.06, -19.53	in-out	in	8.86	Saltbr-out	4.716	HRD-in	-78.53, -54.27	81.6, -6.08	out-in-out	SNCoio	in-out	ActLoopNT-in	2.957	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_iooi	APE10-dihe-na	-119.2, 164.62	APE9-dihe-na	-57.6, 161.75	APE8-dihe-in	-58.85, 126.75	APE8-rot-in	300.18	APE67-dihe-in	-61.19, -26.66	-59.93, -40.36	APE12-dist-in	10.27	APE11-dist-out	6.151	APE10-dist-out	9.007	APE9-dist-in	3.756	Q207D	None	None	XRAY	1.3	0.163	0.186	B	301	290	3	0	0	0	[[207, 497]]	1.0	5s7n	TKL_ACVR1_HUMAN	TKL	1.9e-85	292.5	2	267	266	353	354	355	357	359	235	248	252	333	335	334	336	403	385	380	379	378	377	376	375	374	284	Activin receptor type-1
TKL	ACVR1	ACVR1_HUMAN	5S7NA	Q04771	201	499	509.0	LU8:501,LU8:507,LU8:508,2AI:509	Type1,Allosteric,Allosteric,Allosteric	Inactive	DFGin	8.369	13.327	BLAminus	-120.76, 160.23	77.83, 89.81	-101.82, 25.77	300.77, 176.65	-67.07, -19.31	in-out	in	9.191	Saltbr-out	6.199	HRD-in	-78.31, -53.54	78.72, -0.87	out-in-out	SNCoio	in-out	ActLoopNT-in	2.927	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_nooi	APE10-dihe-na	-111.12, 164.18	APE9-dihe-na	-67.39, 173.07	APE8-dihe-in	-61.91, 122.38	APE8-rot-in	303.15	APE67-dihe-in	-57.78, -31.63	-60.2, -38.53	APE12-dist-none	999.0	APE11-dist-out	7.866	APE10-dist-out	9.173	APE9-dist-in	3.645	Q207D	None	None	XRAY	1.3	0.163	0.186	A	301	286	13	0	0	13	[[207, 497]]	1.0	5s7n	TKL_ACVR1_HUMAN	TKL	1.9e-85	292.5	2	267	266	353	354	355	357	359	235	248	252	333	335	334	336	403	385	380	379	378	377	376	375	374	284	Activin receptor type-1

Ligand: 2AI

Total number of chains: 3

Active chains: 0

Total number of genes: 2

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	3	100.0%	6Q7KA

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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
CMGC	MAPK1	MK01_HUMAN	6Q7KA	P28482	8	357	360.0	2AI:402	Type1	Inactive	DFGin	6.632	16.33	BLAminus	-133.8, 178.83	63.78, 79.31	-92.04, 27.48	287.22, 82.56	-61.45, -34.33	out-out	out	10.196	Saltbr-out	6.12	HRD-in	-75.78, -49.45	68.06, 4.85	out-in-in	SNCoii	in-in	ActLoopNT-in	2.758	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-100.75, -11.98	APE9-dihe-na	-70.17, 165.14	APE8-dihe-in	-64.85, 129.41	APE8-rot-in	320.27	APE67-dihe-in	-61.77, -17.43	-50.8, -55.55	APE12-dist-in	13.735	APE11-dist-in	10.523	APE10-dist-in	7.495	APE9-dist-in	4.475	None	None	CME161	XRAY	1.84	0.214	0.263	A	368	346	0	0	0	0	[[25, 313]]	1.0	6q7k	Homo sapiens	CMGC_MAPK1_HUMAN	CMGC	9.9e-86	293.6	1	301	301	166	167	168	170	172	54	71	75	146	148	147	149	210	197	192	191	190	189	188	187	186	106	Mitogen-activated protein kinase 1
TKL	ACVR1	ACVR1_HUMAN	5S7NB	Q04771	207	499	509.0	LU8:501,2AI:505	Type1,Allosteric	Inactive	DFGin	7.005	13.42	BLAminus	-126.13, 161.61	77.78, 88.49	-101.78, 20.71	303.39, 175.45	-67.06, -19.53	in-out	in	8.86	Saltbr-out	4.716	HRD-in	-78.53, -54.27	81.6, -6.08	out-in-out	SNCoio	in-out	ActLoopNT-in	2.957	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_iooi	APE10-dihe-na	-119.2, 164.62	APE9-dihe-na	-57.6, 161.75	APE8-dihe-in	-58.85, 126.75	APE8-rot-in	300.18	APE67-dihe-in	-61.19, -26.66	-59.93, -40.36	APE12-dist-in	10.27	APE11-dist-out	6.151	APE10-dist-out	9.007	APE9-dist-in	3.756	Q207D	None	None	XRAY	1.3	0.163	0.186	B	301	290	3	0	0	0	[[207, 497]]	1.0	5s7n	Homo sapiens	TKL_ACVR1_HUMAN	TKL	1.9e-85	292.5	2	267	266	353	354	355	357	359	235	248	252	333	335	334	336	403	385	380	379	378	377	376	375	374	284	Activin receptor type-1
TKL	ACVR1	ACVR1_HUMAN	5S7NA	Q04771	201	499	509.0	LU8:501,LU8:507,LU8:508,2AI:509	Type1,Allosteric,Allosteric,Allosteric	Inactive	DFGin	8.369	13.327	BLAminus	-120.76, 160.23	77.83, 89.81	-101.82, 25.77	300.77, 176.65	-67.07, -19.31	in-out	in	9.191	Saltbr-out	6.199	HRD-in	-78.31, -53.54	78.72, -0.87	out-in-out	SNCoio	in-out	ActLoopNT-in	2.927	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_nooi	APE10-dihe-na	-111.12, 164.18	APE9-dihe-na	-67.39, 173.07	APE8-dihe-in	-61.91, 122.38	APE8-rot-in	303.15	APE67-dihe-in	-57.78, -31.63	-60.2, -38.53	APE12-dist-none	999.0	APE11-dist-out	7.866	APE10-dist-out	9.173	APE9-dist-in	3.645	Q207D	None	None	XRAY	1.3	0.163	0.186	A	301	286	13	0	0	13	[[207, 497]]	1.0	5s7n	Homo sapiens	TKL_ACVR1_HUMAN	TKL	1.9e-85	292.5	2	267	266	353	354	355	357	359	235	248	252	333	335	334	336	403	385	380	379	378	377	376	375	374	284	Activin receptor type-1

Ligand: 2AI

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