KinCore

Ligand: A1A1A

Total number of chains: 4

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	4	100.0%	9D00A

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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	9D00A	Q92918	6	293	833.0	A1A1A:901	Type1	Inactive	DFGin	6.336	14.447	BLAminus	-140.17, 169.69	66.05, 82.16	-90.41, 19.67	289.69, 94.63	-57.9, -45.24	in-in	in	9.147	Saltbr-in	2.544	HRD-in	-69.4, -52.71	68.37, -0.38	in-out-out	SNCioo	out-out	ActLoopNT-out	6.239	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_oooo	APE10-dihe-na	-115.73, -16.53	APE9-dihe-na	70.33, -148.11	APE8-dihe-in	-67.12, 125.31	APE8-rot-out	58.95	APE67-dihe-in	-62.24, -23.42	-101.84, 10.31	APE12-dist-out	19.399	APE11-dist-out	20.636	APE10-dist-out	21.399	APE9-dist-out	28.194	None	None	None	XRAY	1.951	0.247	0.279	A	309	284	4	0	0	0	[[17, 274]]	1.0	9d00	STE_MAP4K1_HUMAN	STE	4.9e-92	313.8	1	256	256	154	155	156	158	160	46	62	66	134	136	135	137	197	182	177	176	175	174	173	172	171	92	Mitogen-activated protein kinase kinase kinase kinase 1
STE	MAP4K1	M4K1_HUMAN	9D00B	Q92918	4	292	833.0	A1A1A:401	Type1	Inactive	DFGin	6.336	14.317	BLAminus	-139.86, 169.35	66.73, 83.9	-91.21, 18.67	290.65, 95.0	-58.22, -46.78	in-in	in	9.18	Saltbr-in	2.544	HRD-in	-69.48, -53.11	69.59, -1.41	in-out-out	SNCioo	out-out	ActLoopNT-out	6.19	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_oooo	APE10-dihe-na	-71.7, -18.52	APE9-dihe-na	69.55, -149.8	APE8-dihe-in	-76.21, 127.76	APE8-rot-out	54.96	APE67-dihe-in	-61.76, -27.13	-102.55, 9.59	APE12-dist-out	19.308	APE11-dist-out	20.505	APE10-dist-out	21.513	APE9-dist-out	28.174	None	None	None	XRAY	1.951	0.247	0.279	B	309	284	5	0	0	0	[[17, 274]]	1.0	9d00	STE_MAP4K1_HUMAN	STE	4.9e-92	313.8	1	256	256	154	155	156	158	160	46	62	66	134	136	135	137	197	182	177	176	175	174	173	172	171	92	Mitogen-activated protein kinase kinase kinase kinase 1
STE	MAP4K1	M4K1_HUMAN	9D00C	Q92918	4	293	833.0	A1A1A:401	Type1	Inactive	DFGin	6.242	14.447	BLAminus	-140.24, 170.38	65.3, 82.76	-91.49, 20.02	291.46, 93.21	-59.78, -44.19	in-in	in	9.119	Saltbr-in	2.57	HRD-in	-70.48, -52.81	68.16, -0.69	in-out-out	SNCioo	out-out	ActLoopNT-out	6.199	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_oooo	APE10-dihe-na	-95.51, -17.94	APE9-dihe-na	66.33, -149.39	APE8-dihe-in	-68.18, 126.44	APE8-rot-out	60.28	APE67-dihe-in	-61.75, -26.6	-102.65, 9.42	APE12-dist-out	19.711	APE11-dist-out	20.098	APE10-dist-out	21.274	APE9-dist-out	28.024	None	None	None	XRAY	1.951	0.247	0.279	C	309	284	6	0	0	0	[[17, 274]]	1.0	9d00	STE_MAP4K1_HUMAN	STE	4.9e-92	313.8	1	256	256	154	155	156	158	160	46	62	66	134	136	135	137	197	182	177	176	175	174	173	172	171	92	Mitogen-activated protein kinase kinase kinase kinase 1
STE	MAP4K1	M4K1_HUMAN	9D00D	Q92918	4	292	833.0	A1A1A:401	Type1	Inactive	DFGin	6.342	14.371	BLAminus	-139.3, 170.77	65.41, 83.56	-92.51, 20.91	290.0, 94.21	-58.73, -44.95	in-in	in	9.15	Saltbr-in	2.682	HRD-in	-70.53, -51.9	66.76, -0.27	in-out-out	SNCioo	out-out	ActLoopNT-out	6.168	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_oooo	APE10-dihe-na	-82.51, -20.77	APE9-dihe-na	70.59, -152.77	APE8-dihe-in	-74.62, 128.96	APE8-rot-out	53.71	APE67-dihe-in	-61.19, -25.01	-101.63, 7.98	APE12-dist-out	19.416	APE11-dist-out	20.746	APE10-dist-out	21.537	APE9-dist-out	28.314	None	None	None	XRAY	1.951	0.247	0.279	D	309	285	4	0	0	0	[[17, 274]]	1.0	9d00	STE_MAP4K1_HUMAN	STE	4.9e-92	313.8	1	256	256	154	155	156	158	160	46	62	66	134	136	135	137	197	182	177	176	175	174	173	172	171	92	Mitogen-activated protein kinase kinase kinase kinase 1

Ligand: A1A1A

Total number of chains: 4

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	4	100.0%	9D00A

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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	9D00A	Q92918	6	293	833.0	A1A1A:901	Type1	Inactive	DFGin	6.336	14.447	BLAminus	-140.17, 169.69	66.05, 82.16	-90.41, 19.67	289.69, 94.63	-57.9, -45.24	in-in	in	9.147	Saltbr-in	2.544	HRD-in	-69.4, -52.71	68.37, -0.38	in-out-out	SNCioo	out-out	ActLoopNT-out	6.239	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_oooo	APE10-dihe-na	-115.73, -16.53	APE9-dihe-na	70.33, -148.11	APE8-dihe-in	-67.12, 125.31	APE8-rot-out	58.95	APE67-dihe-in	-62.24, -23.42	-101.84, 10.31	APE12-dist-out	19.399	APE11-dist-out	20.636	APE10-dist-out	21.399	APE9-dist-out	28.194	None	None	None	XRAY	1.951	0.247	0.279	A	309	284	4	0	0	0	[[17, 274]]	1.0	9d00	Homo sapiens	STE_MAP4K1_HUMAN	STE	4.9e-92	313.8	1	256	256	154	155	156	158	160	46	62	66	134	136	135	137	197	182	177	176	175	174	173	172	171	92	Mitogen-activated protein kinase kinase kinase kinase 1
STE	MAP4K1	M4K1_HUMAN	9D00B	Q92918	4	292	833.0	A1A1A:401	Type1	Inactive	DFGin	6.336	14.317	BLAminus	-139.86, 169.35	66.73, 83.9	-91.21, 18.67	290.65, 95.0	-58.22, -46.78	in-in	in	9.18	Saltbr-in	2.544	HRD-in	-69.48, -53.11	69.59, -1.41	in-out-out	SNCioo	out-out	ActLoopNT-out	6.19	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_oooo	APE10-dihe-na	-71.7, -18.52	APE9-dihe-na	69.55, -149.8	APE8-dihe-in	-76.21, 127.76	APE8-rot-out	54.96	APE67-dihe-in	-61.76, -27.13	-102.55, 9.59	APE12-dist-out	19.308	APE11-dist-out	20.505	APE10-dist-out	21.513	APE9-dist-out	28.174	None	None	None	XRAY	1.951	0.247	0.279	B	309	284	5	0	0	0	[[17, 274]]	1.0	9d00	Homo sapiens	STE_MAP4K1_HUMAN	STE	4.9e-92	313.8	1	256	256	154	155	156	158	160	46	62	66	134	136	135	137	197	182	177	176	175	174	173	172	171	92	Mitogen-activated protein kinase kinase kinase kinase 1
STE	MAP4K1	M4K1_HUMAN	9D00C	Q92918	4	293	833.0	A1A1A:401	Type1	Inactive	DFGin	6.242	14.447	BLAminus	-140.24, 170.38	65.3, 82.76	-91.49, 20.02	291.46, 93.21	-59.78, -44.19	in-in	in	9.119	Saltbr-in	2.57	HRD-in	-70.48, -52.81	68.16, -0.69	in-out-out	SNCioo	out-out	ActLoopNT-out	6.199	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_oooo	APE10-dihe-na	-95.51, -17.94	APE9-dihe-na	66.33, -149.39	APE8-dihe-in	-68.18, 126.44	APE8-rot-out	60.28	APE67-dihe-in	-61.75, -26.6	-102.65, 9.42	APE12-dist-out	19.711	APE11-dist-out	20.098	APE10-dist-out	21.274	APE9-dist-out	28.024	None	None	None	XRAY	1.951	0.247	0.279	C	309	284	6	0	0	0	[[17, 274]]	1.0	9d00	Homo sapiens	STE_MAP4K1_HUMAN	STE	4.9e-92	313.8	1	256	256	154	155	156	158	160	46	62	66	134	136	135	137	197	182	177	176	175	174	173	172	171	92	Mitogen-activated protein kinase kinase kinase kinase 1
STE	MAP4K1	M4K1_HUMAN	9D00D	Q92918	4	292	833.0	A1A1A:401	Type1	Inactive	DFGin	6.342	14.371	BLAminus	-139.3, 170.77	65.41, 83.56	-92.51, 20.91	290.0, 94.21	-58.73, -44.95	in-in	in	9.15	Saltbr-in	2.682	HRD-in	-70.53, -51.9	66.76, -0.27	in-out-out	SNCioo	out-out	ActLoopNT-out	6.168	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_oooo	APE10-dihe-na	-82.51, -20.77	APE9-dihe-na	70.59, -152.77	APE8-dihe-in	-74.62, 128.96	APE8-rot-out	53.71	APE67-dihe-in	-61.19, -25.01	-101.63, 7.98	APE12-dist-out	19.416	APE11-dist-out	20.746	APE10-dist-out	21.537	APE9-dist-out	28.314	None	None	None	XRAY	1.951	0.247	0.279	D	309	285	4	0	0	0	[[17, 274]]	1.0	9d00	Homo sapiens	STE_MAP4K1_HUMAN	STE	4.9e-92	313.8	1	256	256	154	155	156	158	160	46	62	66	134	136	135	137	197	182	177	176	175	174	173	172	171	92	Mitogen-activated protein kinase kinase kinase kinase 1

Ligand: A1A1A

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