KinCore

Ligand: A1H6P

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%	9EPUA

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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	CDKL5	CDKL5_HUMAN	9EPUA	O76039	12	303	960.0	A1H6P:401	Type1	Inactive	DFGin	6.7915	14.7538	BLAminus	-145.59, -178.24	70.11, 68.41	-89.79, 22.48	281.26, 77.32	-69.9, -12.8	in-in	in	7.8063	Saltbr-in	2.3644	HRD-in	-75.09, -46.11	75.78, -3.55	in-in-out	SNCiio	in-out	ActLoopNT-in	2.8712	ActLoopCT-out	nonTYR	APEdihe_aaoii	APEdist_iioo	APE10-dihe-na	-71.81, -54.69	APE9-dihe-na	-49.44, -27.45	APE8-dihe-out	-83.91, -3.03	APE8-rot-in	296.16	APE67-dihe-in	-66.25, -21.36	-97.29, -8.32	APE12-dist-in	8.4021	APE11-dist-in	12.9418	APE10-dist-out	16.8877	APE9-dist-out	10.9848	None	None	None	XRAY	2.6	0.228	0.27	A	304.0	276.0	16	29	26	3	[[13, 297]]	1.0	9epu	CMGC_CDKL5_HUMAN	CMGC	2.1e-84	289.2	1.0	300.0	300.0	152	153	154	156	158	42	60	64	132	134	133	135.0	193	181	176	175	174	173	172	171	170	90	Cyclin-dependent kinase-like 5

Ligand: A1H6P

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%	9EPUA

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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	CDKL5	CDKL5_HUMAN	9EPUA	O76039	12	303	960.0	A1H6P:401	Type1	Inactive	DFGin	6.7915	14.7538	BLAminus	-145.59, -178.24	70.11, 68.41	-89.79, 22.48	281.26, 77.32	-69.9, -12.8	in-in	in	7.8063	Saltbr-in	2.3644	HRD-in	-75.09, -46.11	75.78, -3.55	in-in-out	SNCiio	in-out	ActLoopNT-in	2.8712	ActLoopCT-out	nonTYR	APEdihe_aaoii	APEdist_iioo	APE10-dihe-na	-71.81, -54.69	APE9-dihe-na	-49.44, -27.45	APE8-dihe-out	-83.91, -3.03	APE8-rot-in	296.16	APE67-dihe-in	-66.25, -21.36	-97.29, -8.32	APE12-dist-in	8.4021	APE11-dist-in	12.9418	APE10-dist-out	16.8877	APE9-dist-out	10.9848	None	None	None	XRAY	2.6	0.228	0.27	A	304.0	276.0	16	29	26	3	[[13, 297]]	1.0	9epu	Homo sapiens	CMGC_CDKL5_HUMAN	CMGC	2.1e-84	289.2	1.0	300.0	300.0	152	153	154	156	158	42	60	64	132	134	133	135.0	193	181	176	175	174	173	172	171	170	90	Cyclin-dependent kinase-like 5

Ligand: A1H6P

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