KinCore

Ligand: 9TO

Total number of chains: 2

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	2	100.0%	6ACRA

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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
TKL	ACVR1	ACVR1_HUMAN	6ACRA	Q04771	203	498	509.0	9TO:501	Type1	Inactive	DFGin	7.153	13.11	BLAminus	-124.89, 170.02	71.35, 87.97	-99.79, 21.94	299.39, 166.61	-70.31, -13.55	in-out	in	8.337	Saltbr-out	4.013	HRD-in	-84.47, -53.43	78.41, -0.38	out-in-out	SNCoio	in-out	ActLoopNT-in	2.899	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_iooi	APE10-dihe-na	-116.18, 166.2	APE9-dihe-na	-63.37, 165.5	APE8-dihe-in	-62.27, 124.69	APE8-rot-in	304.34	APE67-dihe-in	-61.96, -28.37	-60.94, -34.65	APE12-dist-in	10.548	APE11-dist-out	6.525	APE10-dist-out	9.133	APE9-dist-in	3.985	R206H	None	None	XRAY	2.01	0.215	0.257	A	301	294	2	0	0	0	[[207, 497]]	1.0	6acr	TKL_ACVR1_HUMAN	TKL	1.8e-85	292.7	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	6ACRB	Q04771	203	498	509.0	9TO:501	Type1	Inactive	DFGin	7.378	13.12	BLAminus	-127.75, 173.06	71.61, 79.74	-95.63, 20.34	301.12, 177.54	-68.09, -20.68	in-out	in	8.546	Saltbr-out	4.317	HRD-in	-78.48, -57.97	79.82, 2.93	out-in-out	SNCoio	in-out	ActLoopNT-in	2.791	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_iooi	APE10-dihe-na	-124.88, 159.1	APE9-dihe-na	-64.17, 165.67	APE8-dihe-in	-58.46, 129.98	APE8-rot-in	315.31	APE67-dihe-in	-57.05, -29.95	-67.86, -34.69	APE12-dist-in	10.53	APE11-dist-out	6.373	APE10-dist-out	8.876	APE9-dist-in	4.015	R206H	None	None	XRAY	2.01	0.215	0.257	B	301	293	3	0	0	0	[[207, 497]]	1.0	6acr	TKL_ACVR1_HUMAN	TKL	1.8e-85	292.7	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: 9TO

Total number of chains: 2

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	2	100.0%	6ACRA

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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
TKL	ACVR1	ACVR1_HUMAN	6ACRA	Q04771	203	498	509.0	9TO:501	Type1	Inactive	DFGin	7.153	13.11	BLAminus	-124.89, 170.02	71.35, 87.97	-99.79, 21.94	299.39, 166.61	-70.31, -13.55	in-out	in	8.337	Saltbr-out	4.013	HRD-in	-84.47, -53.43	78.41, -0.38	out-in-out	SNCoio	in-out	ActLoopNT-in	2.899	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_iooi	APE10-dihe-na	-116.18, 166.2	APE9-dihe-na	-63.37, 165.5	APE8-dihe-in	-62.27, 124.69	APE8-rot-in	304.34	APE67-dihe-in	-61.96, -28.37	-60.94, -34.65	APE12-dist-in	10.548	APE11-dist-out	6.525	APE10-dist-out	9.133	APE9-dist-in	3.985	R206H	None	None	XRAY	2.01	0.215	0.257	A	301	294	2	0	0	0	[[207, 497]]	1.0	6acr	Homo sapiens	TKL_ACVR1_HUMAN	TKL	1.8e-85	292.7	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	6ACRB	Q04771	203	498	509.0	9TO:501	Type1	Inactive	DFGin	7.378	13.12	BLAminus	-127.75, 173.06	71.61, 79.74	-95.63, 20.34	301.12, 177.54	-68.09, -20.68	in-out	in	8.546	Saltbr-out	4.317	HRD-in	-78.48, -57.97	79.82, 2.93	out-in-out	SNCoio	in-out	ActLoopNT-in	2.791	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_iooi	APE10-dihe-na	-124.88, 159.1	APE9-dihe-na	-64.17, 165.67	APE8-dihe-in	-58.46, 129.98	APE8-rot-in	315.31	APE67-dihe-in	-57.05, -29.95	-67.86, -34.69	APE12-dist-in	10.53	APE11-dist-out	6.373	APE10-dist-out	8.876	APE9-dist-in	4.015	R206H	None	None	XRAY	2.01	0.215	0.257	B	301	293	3	0	0	0	[[207, 497]]	1.0	6acr	Homo sapiens	TKL_ACVR1_HUMAN	TKL	1.8e-85	292.7	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: 9TO

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