KinCore

Ligand: IYZ

Total number of chains: 4

Active chains: 3

Total number of genes: 4

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	4	100.0%	9I17A

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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
CAMK	PIM1	PIM1_HUMAN	2C3IB	P11309	37	305	313.0	IYZ:1306	Type1	Active	DFGin	6.3264	14.7526	BLAminus	-127.31, 169.9	65.35, 81.96	-93.82, 15.98	286.0, 76.19	-64.86, -18.96	in-in	in	8.5925	Saltbr-in	2.708	HRD-naA	-73.6, -47.48	67.75, 10.67	in-in-in	SNCiii	in-in	ActLoopNT-in	2.9203	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-126.67, 24.77	APE9-dihe-na	-79.26, -156.38	APE8-dihe-in	-92.5, 121.61	APE8-rot-in	301.77	APE67-dihe-in	-67.73, -10.57	-57.93, -41.83	APE12-dist-in	9.5195	APE11-dist-in	8.5652	APE10-dist-in	5.3265	APE9-dist-in	3.7771	R250G	None	None	XRAY	1.9	0.187	0.219	B	313.0	266.0	3	26	26	0	[[38, 290]]	1.0	2c3i	CAMK_PIM1_HUMAN	CAMK	1.5e-64	223.7	1.0	256.0	256.0	185	186	187	189	191	67	89	93	164	166	165	167.0	224	211	206	205	204	203	202	201	200	121	Serine/threonine-protein kinase pim-1
CMGC	CLK1	CLK1_HUMAN	6YTAA	P49759	148	483	484.0	IYZ:60702	Type1	Active	DFGin	6.9349	13.7248	BLAminus	-125.39, 175.02	66.16, 92.34	-102.15, 17.18	301.41, 98.15	-60.08, -20.3	in-in	in	8.3168	Saltbr-in	2.6989	HRD-in	-68.08, -57.05	83.09, -18.57	in-in-in	SNCiii	in-in	ActLoopNT-in	2.8997	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-141.65, 155.94	APE9-dihe-na	83.67, 157.83	APE8-dihe-in	-84.55, 129.06	APE8-rot-in	292.9	APE67-dihe-in	-62.02, -24.22	-28.74, -53.35	APE12-dist-in	13.2113	APE11-dist-in	11.6634	APE10-dist-in	7.3747	APE9-dist-in	3.1591	None	None	None	XRAY	2.3	0.194	0.275	A	339.0	336.0	0	25	25	0	[[161, 477]]	1.0	6yta	CMGC_CLK1_HUMAN	CMGC	2.5e-93	318.5	1.0	301.0	301.0	324	325	326	328	330	191	206	210	285	287	286	288.0	361	349	344	343	342	341	340	339	338	242	Dual specificity protein kinase CLK1
CMGC	CSNK2A1	CSK21_HUMAN	9I17A	P68400	3	330	391.0	A1IYZ:403	Type1	Active	DFGin	7.4519	16.3475	BLAminus	-117.72, 179.15	59.1, 67.33	-83.54, 18.0	297.1, 81.44	-70.78, -18.84	in-in	in	9.4061	Saltbr-in	2.7019	HRD-in	-76.7, -47.42	68.51, 11.23	in-in-in	SNCiii	in-in	ActLoopNT-in	2.8751	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-131.9, 170.73	APE9-dihe-na	61.8, 158.57	APE8-dihe-in	-80.55, 152.4	APE8-rot-in	293.54	APE67-dihe-in	-68.86, -13.66	-46.04, -51.2	APE12-dist-in	12.5396	APE11-dist-in	10.2493	APE10-dist-in	6.0863	APE9-dist-in	3.2625	None	None	None	XRAY	1.55	0.165	0.192	A	328.0	328.0	0	27	27	0	[[39, 324]]	1.0	9i17	CMGC_CSNK2A1_HUMAN	CMGC	1.2e-69	240.7	1.0	301.0	301.0	174	175	176	178	180	68	81	85	153	155	154	156.0	214	201	196	195	194	193	192	191	190	114	Casein kinase II subunit alpha
TKL	ACVR1	ACVR1_HUMAN	4DYMA	Q04771	207	499	509.0	IYZ:503	Type1	Inactive	DFGin	7.3501	12.9943	BLAminus	-95.12, 171.56	68.54, 94.25	-112.58, 21.32	293.39, 167.99	-72.08, -14.94	in-out	in	8.8858	Saltbr-out	4.5631	HRD-in	-84.9, -47.48	69.85, 4.05	out-in-out	SNCoio	in-out	ActLoopNT-in	2.9644	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_iooi	APE10-dihe-na	-117.83, 177.0	APE9-dihe-na	-52.44, -173.58	APE8-dihe-in	-89.42, 123.68	APE8-rot-in	308.16	APE67-dihe-in	-62.72, -31.35	-61.06, -26.38	APE12-dist-in	10.7433	APE11-dist-out	6.8412	APE10-dist-out	9.1241	APE9-dist-in	3.9104	R206H	None	None	XRAY	2.42	0.271	0.279	A	301.0	293.0	0	32	32	0	[[207, 497]]	1.0	4dym	TKL_ACVR1_HUMAN	TKL	1.8e-85	292.7	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: IYZ

Total number of chains: 4

Active chains: 3

Total number of genes: 4

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	4	100.0%	9I17A

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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
CAMK	PIM1	PIM1_HUMAN	2C3IB	P11309	37	305	313.0	IYZ:1306	Type1	Active	DFGin	6.3264	14.7526	BLAminus	-127.31, 169.9	65.35, 81.96	-93.82, 15.98	286.0, 76.19	-64.86, -18.96	in-in	in	8.5925	Saltbr-in	2.708	HRD-naA	-73.6, -47.48	67.75, 10.67	in-in-in	SNCiii	in-in	ActLoopNT-in	2.9203	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-126.67, 24.77	APE9-dihe-na	-79.26, -156.38	APE8-dihe-in	-92.5, 121.61	APE8-rot-in	301.77	APE67-dihe-in	-67.73, -10.57	-57.93, -41.83	APE12-dist-in	9.5195	APE11-dist-in	8.5652	APE10-dist-in	5.3265	APE9-dist-in	3.7771	R250G	None	None	XRAY	1.9	0.187	0.219	B	313.0	266.0	3	26	26	0	[[38, 290]]	1.0	2c3i	Homo sapiens	CAMK_PIM1_HUMAN	CAMK	1.5e-64	223.7	1.0	256.0	256.0	185	186	187	189	191	67	89	93	164	166	165	167.0	224	211	206	205	204	203	202	201	200	121	Serine/threonine-protein kinase pim-1
CMGC	CLK1	CLK1_HUMAN	6YTAA	P49759	148	483	484.0	IYZ:60702	Type1	Active	DFGin	6.9349	13.7248	BLAminus	-125.39, 175.02	66.16, 92.34	-102.15, 17.18	301.41, 98.15	-60.08, -20.3	in-in	in	8.3168	Saltbr-in	2.6989	HRD-in	-68.08, -57.05	83.09, -18.57	in-in-in	SNCiii	in-in	ActLoopNT-in	2.8997	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-141.65, 155.94	APE9-dihe-na	83.67, 157.83	APE8-dihe-in	-84.55, 129.06	APE8-rot-in	292.9	APE67-dihe-in	-62.02, -24.22	-28.74, -53.35	APE12-dist-in	13.2113	APE11-dist-in	11.6634	APE10-dist-in	7.3747	APE9-dist-in	3.1591	None	None	None	XRAY	2.3	0.194	0.275	A	339.0	336.0	0	25	25	0	[[161, 477]]	1.0	6yta	Homo sapiens	CMGC_CLK1_HUMAN	CMGC	2.5e-93	318.5	1.0	301.0	301.0	324	325	326	328	330	191	206	210	285	287	286	288.0	361	349	344	343	342	341	340	339	338	242	Dual specificity protein kinase CLK1
CMGC	CSNK2A1	CSK21_HUMAN	9I17A	P68400	3	330	391.0	A1IYZ:403	Type1	Active	DFGin	7.4519	16.3475	BLAminus	-117.72, 179.15	59.1, 67.33	-83.54, 18.0	297.1, 81.44	-70.78, -18.84	in-in	in	9.4061	Saltbr-in	2.7019	HRD-in	-76.7, -47.42	68.51, 11.23	in-in-in	SNCiii	in-in	ActLoopNT-in	2.8751	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-131.9, 170.73	APE9-dihe-na	61.8, 158.57	APE8-dihe-in	-80.55, 152.4	APE8-rot-in	293.54	APE67-dihe-in	-68.86, -13.66	-46.04, -51.2	APE12-dist-in	12.5396	APE11-dist-in	10.2493	APE10-dist-in	6.0863	APE9-dist-in	3.2625	None	None	None	XRAY	1.55	0.165	0.192	A	328.0	328.0	0	27	27	0	[[39, 324]]	1.0	9i17	Homo sapiens	CMGC_CSNK2A1_HUMAN	CMGC	1.2e-69	240.7	1.0	301.0	301.0	174	175	176	178	180	68	81	85	153	155	154	156.0	214	201	196	195	194	193	192	191	190	114	Casein kinase II subunit alpha
TKL	ACVR1	ACVR1_HUMAN	4DYMA	Q04771	207	499	509.0	IYZ:503	Type1	Inactive	DFGin	7.3501	12.9943	BLAminus	-95.12, 171.56	68.54, 94.25	-112.58, 21.32	293.39, 167.99	-72.08, -14.94	in-out	in	8.8858	Saltbr-out	4.5631	HRD-in	-84.9, -47.48	69.85, 4.05	out-in-out	SNCoio	in-out	ActLoopNT-in	2.9644	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_iooi	APE10-dihe-na	-117.83, 177.0	APE9-dihe-na	-52.44, -173.58	APE8-dihe-in	-89.42, 123.68	APE8-rot-in	308.16	APE67-dihe-in	-62.72, -31.35	-61.06, -26.38	APE12-dist-in	10.7433	APE11-dist-out	6.8412	APE10-dist-out	9.1241	APE9-dist-in	3.9104	R206H	None	None	XRAY	2.42	0.271	0.279	A	301.0	293.0	0	32	32	0	[[207, 497]]	1.0	4dym	Homo sapiens	TKL_ACVR1_HUMAN	TKL	1.8e-85	292.7	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: IYZ

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