KinCore

Ligand: XKS

Total number of chains: 1

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	1	100.0%	5S88B

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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	5S88B	Q04771	205	499	509.0	LU8:501,XKS:505	Type1,Allosteric	Inactive	DFGin	6.9732	13.376	BLAminus	-122.04, 163.88	74.1, 88.2	-100.76, 18.77	302.29, 178.38	-66.87, -16.44	in-out	in	8.8711	Saltbr-out	4.7216	HRD-in	-80.9, -52.59	78.53, -3.8	out-in-out	SNCoio	in-out	ActLoopNT-in	2.94	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_iooi	APE10-dihe-na	-121.43, 164.81	APE9-dihe-na	-62.32, 166.78	APE8-dihe-in	-60.75, 128.44	APE8-rot-in	298.57	APE67-dihe-in	-57.52, -28.98	-62.58, -40.65	APE12-dist-in	10.3296	APE11-dist-out	6.1488	APE10-dist-out	9.0268	APE9-dist-in	3.7076	Q207D	None	None	XRAY	1.31	0.16	0.179	B	301.0	292.0	3	32	32	0	[[207, 497]]	1.0	5s88	TKL_ACVR1_HUMAN	TKL	1.9e-85	292.5	2.0	267.0	266.0	353	354	355	357	359	235	248	252	333	335	334	336.0	403	385	380	379	378	377	376	375	374	284	Activin receptor type-1

Ligand: XKS

Total number of chains: 1

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	1	100.0%	5S88B

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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	5S88B	Q04771	205	499	509.0	LU8:501,XKS:505	Type1,Allosteric	Inactive	DFGin	6.9732	13.376	BLAminus	-122.04, 163.88	74.1, 88.2	-100.76, 18.77	302.29, 178.38	-66.87, -16.44	in-out	in	8.8711	Saltbr-out	4.7216	HRD-in	-80.9, -52.59	78.53, -3.8	out-in-out	SNCoio	in-out	ActLoopNT-in	2.94	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_iooi	APE10-dihe-na	-121.43, 164.81	APE9-dihe-na	-62.32, 166.78	APE8-dihe-in	-60.75, 128.44	APE8-rot-in	298.57	APE67-dihe-in	-57.52, -28.98	-62.58, -40.65	APE12-dist-in	10.3296	APE11-dist-out	6.1488	APE10-dist-out	9.0268	APE9-dist-in	3.7076	Q207D	None	None	XRAY	1.31	0.16	0.179	B	301.0	292.0	3	32	32	0	[[207, 497]]	1.0	5s88	Homo sapiens	TKL_ACVR1_HUMAN	TKL	1.9e-85	292.5	2.0	267.0	266.0	353	354	355	357	359	235	248	252	333	335	334	336.0	403	385	380	379	378	377	376	375	374	284	Activin receptor type-1

Ligand: XKS

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