KinCore

Ligand: 2NK

Total number of chains: 1

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGout	None	1	100.0%	4NUSA

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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
AGC	RPS6KA3-1	KS6A3_HUMAN	4NUSA	P51812	53	359	740.0	2NK:1001	Type1	Inactive	DFGout	13.0454	7.3419	None	-78.78, 166.95	-80.65, -18.82	-46.42, -28.2	293.03, 106.08	-107.82, 1.09	in-out	in	9.4471	Saltbr-out	3.9126	HRD-out	-114.59, 104.74	-76.23, -8.33	out-out-out	SNCooo	out-out	ActLoopNT-out	5.2091	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_iooi	APE10-dihe-na	-117.74, 153.82	APE9-dihe-na	111.28, -177.73	APE8-dihe-in	-92.12, 117.05	APE8-rot-in	306.83	APE67-dihe-in	-54.85, -26.24	-45.49, -49.89	APE12-dist-in	13.4311	APE11-dist-out	16.1632	APE10-dist-out	10.5903	APE9-dist-in	4.0831	None	None	None	XRAY	2.39	0.191	0.231	A	323.0	301.0	0	28	28	0	[[68, 327], [422, 679]]	2.0	4nus	AGC_RPS6KA3-1_HUMAN	AGC	2.6e-97	330.9	1.0	260.0	260.0	210	211	212	214	216	100	118	122	190	192	191	193.0	250	238	233	232	231	230	229	228	227	148	Ribosomal protein S6 kinase alpha-3

Ligand: 2NK

Total number of chains: 1

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGout	None	1	100.0%	4NUSA

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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
AGC	RPS6KA3-1	KS6A3_HUMAN	4NUSA	P51812	53	359	740.0	2NK:1001	Type1	Inactive	DFGout	13.0454	7.3419	None	-78.78, 166.95	-80.65, -18.82	-46.42, -28.2	293.03, 106.08	-107.82, 1.09	in-out	in	9.4471	Saltbr-out	3.9126	HRD-out	-114.59, 104.74	-76.23, -8.33	out-out-out	SNCooo	out-out	ActLoopNT-out	5.2091	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_iooi	APE10-dihe-na	-117.74, 153.82	APE9-dihe-na	111.28, -177.73	APE8-dihe-in	-92.12, 117.05	APE8-rot-in	306.83	APE67-dihe-in	-54.85, -26.24	-45.49, -49.89	APE12-dist-in	13.4311	APE11-dist-out	16.1632	APE10-dist-out	10.5903	APE9-dist-in	4.0831	None	None	None	XRAY	2.39	0.191	0.231	A	323.0	301.0	0	28	28	0	[[68, 327], [422, 679]]	2.0	4nus	Homo sapiens	AGC_RPS6KA3-1_HUMAN	AGC	2.6e-97	330.9	1.0	260.0	260.0	210	211	212	214	216	100	118	122	190	192	191	193.0	250	238	233	232	231	230	229	228	227	148	Ribosomal protein S6 kinase alpha-3

Ligand: 2NK

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