KinCore

Ligand: A1APQ

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%	9BJ1B

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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
STE	MAP4K1	M4K1_HUMAN	9BJ1B	Q92918	5	293	833.0	A1APQ:60307	Type1.5_Back	Inactive	DFGin	7.0373	13.8096	BLAminus	-140.55, 172.82	64.02, 87.63	-97.29, 21.1	289.69, 88.26	-60.45, -45.75	in-in	in	8.8724	Saltbr-in	2.7315	HRD-in	-88.62, -54.15	69.86, 7.97	in-out-out	SNCioo	out-out	ActLoopNT-out	6.1001	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_oooo	APE10-dihe-na	-85.03, -20.64	APE9-dihe-na	69.49, -145.44	APE8-dihe-in	-88.44, 115.74	APE8-rot-out	46.21	APE67-dihe-in	-65.1, -22.62	-98.35, 16.87	APE12-dist-out	19.3072	APE11-dist-out	20.3333	APE10-dist-out	21.7686	APE9-dist-out	28.1531	None	None	None	XRAY	2.18	0.176	0.228	B	311.0	289.0	0	28	28	0	[[17, 274]]	1.0	9bj1	STE_MAP4K1_HUMAN	STE	5e-92	313.8	1.0	256.0	256.0	154	155	156	158	160	46	62	66	134	136	135	137.0	197	182	177	176	175	174	173	172	171	92	Mitogen-activated protein kinase kinase kinase kinase 1

Ligand: A1APQ

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%	9BJ1B

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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
STE	MAP4K1	M4K1_HUMAN	9BJ1B	Q92918	5	293	833.0	A1APQ:60307	Type1.5_Back	Inactive	DFGin	7.0373	13.8096	BLAminus	-140.55, 172.82	64.02, 87.63	-97.29, 21.1	289.69, 88.26	-60.45, -45.75	in-in	in	8.8724	Saltbr-in	2.7315	HRD-in	-88.62, -54.15	69.86, 7.97	in-out-out	SNCioo	out-out	ActLoopNT-out	6.1001	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_oooo	APE10-dihe-na	-85.03, -20.64	APE9-dihe-na	69.49, -145.44	APE8-dihe-in	-88.44, 115.74	APE8-rot-out	46.21	APE67-dihe-in	-65.1, -22.62	-98.35, 16.87	APE12-dist-out	19.3072	APE11-dist-out	20.3333	APE10-dist-out	21.7686	APE9-dist-out	28.1531	None	None	None	XRAY	2.18	0.176	0.228	B	311.0	289.0	0	28	28	0	[[17, 274]]	1.0	9bj1	Homo sapiens	STE_MAP4K1_HUMAN	STE	5e-92	313.8	1.0	256.0	256.0	154	155	156	158	160	46	62	66	134	136	135	137.0	197	182	177	176	175	174	173	172	171	92	Mitogen-activated protein kinase kinase kinase kinase 1

Ligand: A1APQ

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