KinCore

Ligand: HV2

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%	5S7IB

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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	6QALA	P28482	11	357	360.0	HV2:405,HV2:406	Allosteric,Allosteric	Inactive	DFGin	6.766	16.545	BLAminus	-128.18, 174.72	64.17, 81.73	-99.37, 22.14	287.42, 72.94	-62.7, -28.45	in-in	in	9.846	Saltbr-in	3.403	HRD-in	-71.58, -48.42	72.8, 2.63	in-in-out	SNCiio	in-out	ActLoopNT-in	2.79	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_iioi	APE10-dihe-na	-53.19, 146.61	APE9-dihe-na	64.69, -178.57	APE8-dihe-in	-92.49, 143.95	APE8-rot-in	292.68	APE67-dihe-in	-64.62, -19.41	-47.49, -52.39	APE12-dist-in	13.434	APE11-dist-in	11.391	APE10-dist-out	8.798	APE9-dist-in	3.13	None	None	CME161	XRAY	1.57	0.18	0.223	A	368	336	3	0	0	0	[[25, 313]]	1.0	6qal	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	5S7IA	Q04771	201	499	509.0	LU8:501,LU8:507,LU8:508,HV2:509,HV2:510,HV2:511	Type1,Allosteric,Allosteric,Allosteric,Allosteric,Allosteric	Inactive	DFGin	8.423	13.414	BLAminus	-121.19, 161.49	77.75, 90.77	-102.55, 26.67	296.81, 175.99	-70.08, -16.54	in-out	in	9.154	Saltbr-out	6.197	HRD-in	-79.1, -52.38	76.17, 1.2	out-in-out	SNCoio	in-out	ActLoopNT-in	2.887	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_nooi	APE10-dihe-na	-123.34, 168.68	APE9-dihe-na	-65.41, 166.87	APE8-dihe-in	-63.35, 124.96	APE8-rot-in	301.24	APE67-dihe-in	-56.97, -30.73	-63.49, -38.5	APE12-dist-none	999.0	APE11-dist-out	6.048	APE10-dist-out	8.899	APE9-dist-in	3.691	Q207D	None	None	XRAY	1.3	0.158	0.176	A	301	284	15	0	0	13	[[207, 497]]	1.0	5s7i	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	5S7IB	Q04771	205	499	509.0	LU8:501,HV2:505,HV2:506,HV2:507,HV2:508,HV2:509,HV2:510,HV2:511,HV2:512,HV2:513	Type1,Allosteric,Allosteric,Allosteric,Allosteric,Allosteric,Allosteric,Allosteric,Allosteric,Allosteric	Inactive	DFGin	7.03	13.347	BLAminus	-124.03, 163.17	76.81, 90.06	-103.28, 20.27	301.31, 176.76	-69.97, -14.64	in-out	in	8.754	Saltbr-out	4.763	HRD-in	-75.19, -55.72	81.55, -2.41	out-in-out	SNCoio	in-out	ActLoopNT-in	2.95	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_iooi	APE10-dihe-na	-121.42, 164.49	APE9-dihe-na	-59.34, 164.13	APE8-dihe-in	-60.56, 130.0	APE8-rot-in	297.57	APE67-dihe-in	-61.93, -26.2	-62.79, -39.84	APE12-dist-in	10.344	APE11-dist-out	6.121	APE10-dist-out	9.023	APE9-dist-in	3.853	Q207D	None	None	XRAY	1.3	0.158	0.176	B	301	294	1	0	0	0	[[207, 497]]	1.0	5s7i	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: HV2

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%	5S7IB

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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	6QALA	P28482	11	357	360.0	HV2:405,HV2:406	Allosteric,Allosteric	Inactive	DFGin	6.766	16.545	BLAminus	-128.18, 174.72	64.17, 81.73	-99.37, 22.14	287.42, 72.94	-62.7, -28.45	in-in	in	9.846	Saltbr-in	3.403	HRD-in	-71.58, -48.42	72.8, 2.63	in-in-out	SNCiio	in-out	ActLoopNT-in	2.79	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_iioi	APE10-dihe-na	-53.19, 146.61	APE9-dihe-na	64.69, -178.57	APE8-dihe-in	-92.49, 143.95	APE8-rot-in	292.68	APE67-dihe-in	-64.62, -19.41	-47.49, -52.39	APE12-dist-in	13.434	APE11-dist-in	11.391	APE10-dist-out	8.798	APE9-dist-in	3.13	None	None	CME161	XRAY	1.57	0.18	0.223	A	368	336	3	0	0	0	[[25, 313]]	1.0	6qal	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	5S7IA	Q04771	201	499	509.0	LU8:501,LU8:507,LU8:508,HV2:509,HV2:510,HV2:511	Type1,Allosteric,Allosteric,Allosteric,Allosteric,Allosteric	Inactive	DFGin	8.423	13.414	BLAminus	-121.19, 161.49	77.75, 90.77	-102.55, 26.67	296.81, 175.99	-70.08, -16.54	in-out	in	9.154	Saltbr-out	6.197	HRD-in	-79.1, -52.38	76.17, 1.2	out-in-out	SNCoio	in-out	ActLoopNT-in	2.887	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_nooi	APE10-dihe-na	-123.34, 168.68	APE9-dihe-na	-65.41, 166.87	APE8-dihe-in	-63.35, 124.96	APE8-rot-in	301.24	APE67-dihe-in	-56.97, -30.73	-63.49, -38.5	APE12-dist-none	999.0	APE11-dist-out	6.048	APE10-dist-out	8.899	APE9-dist-in	3.691	Q207D	None	None	XRAY	1.3	0.158	0.176	A	301	284	15	0	0	13	[[207, 497]]	1.0	5s7i	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	5S7IB	Q04771	205	499	509.0	LU8:501,HV2:505,HV2:506,HV2:507,HV2:508,HV2:509,HV2:510,HV2:511,HV2:512,HV2:513	Type1,Allosteric,Allosteric,Allosteric,Allosteric,Allosteric,Allosteric,Allosteric,Allosteric,Allosteric	Inactive	DFGin	7.03	13.347	BLAminus	-124.03, 163.17	76.81, 90.06	-103.28, 20.27	301.31, 176.76	-69.97, -14.64	in-out	in	8.754	Saltbr-out	4.763	HRD-in	-75.19, -55.72	81.55, -2.41	out-in-out	SNCoio	in-out	ActLoopNT-in	2.95	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_iooi	APE10-dihe-na	-121.42, 164.49	APE9-dihe-na	-59.34, 164.13	APE8-dihe-in	-60.56, 130.0	APE8-rot-in	297.57	APE67-dihe-in	-61.93, -26.2	-62.79, -39.84	APE12-dist-in	10.344	APE11-dist-out	6.121	APE10-dist-out	9.023	APE9-dist-in	3.853	Q207D	None	None	XRAY	1.3	0.158	0.176	B	301	294	1	0	0	0	[[207, 497]]	1.0	5s7i	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: HV2

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