KinCore

Ligand: JTQ

Total number of chains: 2

Active chains: 2

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	2	100.0%	7OA0AAA

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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	CLK1	CLK1_HUMAN	6R6EA	P49759	153	481	484.0	JTQ:901	Type1	Active	DFGin	7.288	14.296	BLAminus	-128.0, 174.1	72.24, 79.12	-104.06, 19.03	290.47, 84.52	-68.66, -15.84	in-in	in	8.409	Saltbr-in	2.745	HRD-in	-60.82, -42.83	67.21, -15.33	in-in-in	SNCiii	in-in	ActLoopNT-in	2.75	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-127.15, 166.85	APE9-dihe-na	79.69, 155.93	APE8-dihe-in	-74.39, 146.66	APE8-rot-in	301.47	APE67-dihe-in	-66.87, -19.64	-52.56, -47.56	APE12-dist-in	13.177	APE11-dist-in	11.708	APE10-dist-in	7.616	APE9-dist-in	3.091	None	None	None	XRAY	2.25	0.209	0.258	A	337	327	2	0	0	0	[[161, 477]]	1.0	6r6e	CMGC_CLK1_HUMAN	CMGC	1.9e-93	318.9	1	301	301	324	325	326	328	330	191	206	210	285	287	286	288	361	349	344	343	342	341	340	339	338	242	Dual specificity protein kinase CLK1
CMGC	CLK1	CLK1_HUMAN	7OA0AAA	P49759	152	481	484.0	JTQ:501	Type1	Active	DFGin	7.208	13.869	BLAminus	-123.62, 171.83	70.68, 87.81	-105.24, 18.66	295.8, 102.89	-75.22, -10.65	in-in	in	8.248	Saltbr-in	2.75	HRD-in	-68.11, -52.1	81.61, -13.16	in-in-in	SNCiii	in-in	ActLoopNT-in	2.859	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-124.31, 171.34	APE9-dihe-na	77.29, 158.23	APE8-dihe-in	-81.59, 143.88	APE8-rot-in	304.32	APE67-dihe-in	-62.82, -8.69	-51.01, -53.79	APE12-dist-in	13.049	APE11-dist-in	11.57	APE10-dist-in	7.474	APE9-dist-in	3.03	None	None	None	XRAY	1.81	0.195	0.242	AAA	337	330	0	0	0	0	[[161, 477]]	1.0	7oa0	CMGC_CLK1_HUMAN	CMGC	1.9e-93	318.9	1	301	301	324	325	326	328	330	191	206	210	285	287	286	288	361	349	344	343	342	341	340	339	338	242	Dual specificity protein kinase CLK1

Ligand: JTQ

Total number of chains: 2

Active chains: 2

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	2	100.0%	7OA0AAA

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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	CLK1	CLK1_HUMAN	6R6EA	P49759	153	481	484.0	JTQ:901	Type1	Active	DFGin	7.288	14.296	BLAminus	-128.0, 174.1	72.24, 79.12	-104.06, 19.03	290.47, 84.52	-68.66, -15.84	in-in	in	8.409	Saltbr-in	2.745	HRD-in	-60.82, -42.83	67.21, -15.33	in-in-in	SNCiii	in-in	ActLoopNT-in	2.75	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-127.15, 166.85	APE9-dihe-na	79.69, 155.93	APE8-dihe-in	-74.39, 146.66	APE8-rot-in	301.47	APE67-dihe-in	-66.87, -19.64	-52.56, -47.56	APE12-dist-in	13.177	APE11-dist-in	11.708	APE10-dist-in	7.616	APE9-dist-in	3.091	None	None	None	XRAY	2.25	0.209	0.258	A	337	327	2	0	0	0	[[161, 477]]	1.0	6r6e	Homo sapiens	CMGC_CLK1_HUMAN	CMGC	1.9e-93	318.9	1	301	301	324	325	326	328	330	191	206	210	285	287	286	288	361	349	344	343	342	341	340	339	338	242	Dual specificity protein kinase CLK1
CMGC	CLK1	CLK1_HUMAN	7OA0AAA	P49759	152	481	484.0	JTQ:501	Type1	Active	DFGin	7.208	13.869	BLAminus	-123.62, 171.83	70.68, 87.81	-105.24, 18.66	295.8, 102.89	-75.22, -10.65	in-in	in	8.248	Saltbr-in	2.75	HRD-in	-68.11, -52.1	81.61, -13.16	in-in-in	SNCiii	in-in	ActLoopNT-in	2.859	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-124.31, 171.34	APE9-dihe-na	77.29, 158.23	APE8-dihe-in	-81.59, 143.88	APE8-rot-in	304.32	APE67-dihe-in	-62.82, -8.69	-51.01, -53.79	APE12-dist-in	13.049	APE11-dist-in	11.57	APE10-dist-in	7.474	APE9-dist-in	3.03	None	None	None	XRAY	1.81	0.195	0.242	AAA	337	330	0	0	0	0	[[161, 477]]	1.0	7oa0	Homo sapiens	CMGC_CLK1_HUMAN	CMGC	1.9e-93	318.9	1	301	301	324	325	326	328	330	191	206	210	285	287	286	288	361	349	344	343	342	341	340	339	338	242	Dual specificity protein kinase CLK1

Ligand: JTQ

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