KinCore

Ligand: 6G2

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%	5J5TA

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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	MAP4K3	M4K3_HUMAN	5J5TA	Q8IVH8	13	314	894.0	6G2:60901	Type1	Inactive	DFGin	5.4947	14.4062	BLAminus	-133.74, -174.95	58.65, 76.08	-85.06, 24.09	282.49, 138.47	-72.44, -40.9	in-in	in	8.894	Saltbr-in	2.8847	HRD-in	-85.23, -48.27	63.88, 9.52	in-out-out	SNCioo	out-out	ActLoopNT-out	6.1691	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_oooo	APE10-dihe-na	-96.97, 101.49	APE9-dihe-na	94.22, -173.9	APE8-dihe-in	-104.6, 125.99	APE8-rot-in	324.59	APE67-dihe-in	-65.49, -27.15	-52.11, -46.45	APE12-dist-out	21.3856	APE11-dist-out	23.7405	APE10-dist-out	23.7438	APE9-dist-out	27.7918	S170A	TPO145	TPO145	XRAY	2.85	0.177	0.206	A	370.0	297.0	3	28	25	3	[[16, 273]]	1.0	5j5t	STE_MAP4K3_HUMAN	STE	3.6e-99	337.3	1.0	257.0	257.0	153	154	155	157	159	45	61	65	133	135	134	136.0	196	181	176	175	174	173	172	171	170	91	Mitogen-activated protein kinase kinase kinase kinase 3

Ligand: 6G2

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%	5J5TA

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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	MAP4K3	M4K3_HUMAN	5J5TA	Q8IVH8	13	314	894.0	6G2:60901	Type1	Inactive	DFGin	5.4947	14.4062	BLAminus	-133.74, -174.95	58.65, 76.08	-85.06, 24.09	282.49, 138.47	-72.44, -40.9	in-in	in	8.894	Saltbr-in	2.8847	HRD-in	-85.23, -48.27	63.88, 9.52	in-out-out	SNCioo	out-out	ActLoopNT-out	6.1691	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_oooo	APE10-dihe-na	-96.97, 101.49	APE9-dihe-na	94.22, -173.9	APE8-dihe-in	-104.6, 125.99	APE8-rot-in	324.59	APE67-dihe-in	-65.49, -27.15	-52.11, -46.45	APE12-dist-out	21.3856	APE11-dist-out	23.7405	APE10-dist-out	23.7438	APE9-dist-out	27.7918	S170A	TPO145	TPO145	XRAY	2.85	0.177	0.206	A	370.0	297.0	3	28	25	3	[[16, 273]]	1.0	5j5t	Homo sapiens	STE_MAP4K3_HUMAN	STE	3.6e-99	337.3	1.0	257.0	257.0	153	154	155	157	159	45	61	65	133	135	134	136.0	196	181	176	175	174	173	172	171	170	91	Mitogen-activated protein kinase kinase kinase kinase 3

Ligand: 6G2

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