KinCore

Ligand: I5S

Total number of chains: 1

Active chains: 1

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	1	100.0%	2JDOA

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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	AKT2	AKT2_HUMAN	2JDOA	P31751	146	477	481.0	I5S:61480	Type1	Active	DFGin	6.491	13.275	BLAminus	-127.4, 177.55	60.46, 72.21	-91.22, 6.75	299.11, 106.21	-60.04, -25.16	in-in	in	8.833	Saltbr-in	2.507	HRD-in	-79.9, -47.34	72.69, -4.25	in-in-in	SNCiii	in-in	ActLoopNT-in	2.917	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-158.18, 166.21	APE9-dihe-na	136.64, -140.86	APE8-dihe-in	-130.22, 129.82	APE8-rot-in	295.69	APE67-dihe-in	-66.14, -22.16	-45.88, -48.65	APE12-dist-in	8.136	APE11-dist-in	11.57	APE10-dist-in	6.03	APE9-dist-in	3.771	None	TPO309	TPO309	XRAY	1.8	0.177	0.21	A	342	312	0	0	0	0	[[152, 409]]	1.0	2jdo	AGC_AKT2_HUMAN	AGC	1.8e-99	338.0	1	260	260	292	293	294	296	298	181	200	204	272	274	273	275	332	320	315	314	313	312	311	310	309	230	RAC-beta serine/threonine-protein kinase

Ligand: I5S

Total number of chains: 3

Active chains: 3

Total number of genes: 2

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	3	100.0%	2JDOA

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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	PRKACA	KAPCA_BOVIN	2C1AA	P00517	15	351	351.0	I5S:61351	Type1	Active	DFGin	6.298	14.627	BLAminus	-124.46, -169.61	66.48, 66.45	-85.13, 21.14	273.21, 64.57	-65.03, -22.49	in-in	in	9.003	Saltbr-in	2.612	HRD-in	-90.18, -53.0	74.43, 14.23	in-in-in	SNCiii	in-in	ActLoopNT-in	2.97	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-156.63, 158.7	APE9-dihe-na	138.5, -149.83	APE8-dihe-in	-130.06, 134.27	APE8-rot-in	299.96	APE67-dihe-in	-59.41, -28.42	-45.36, -49.19	APE12-dist-in	7.848	APE11-dist-in	11.246	APE10-dist-in	5.74	APE9-dist-in	3.561	None	TPO198,SEP339	TPO198,SEP339	XRAY	1.95	0.176	0.23	A	351	337	0	0	0	0	[[44, 298]]	1.0	2c1a	Bos taurus	AGC_PRKACA_BOVIN	AGC	1.3e-94	322.2	1	260	260	184	185	186	188	190	73	92	96	164	166	165	167	221	209	204	203	202	201	200	199	198	122	cAMP-dependent protein kinase catalytic subunit alpha
AGC	PRKACA	KAPCA_BOVIN	2JDTA	P00517	16	351	351.0	I5S:61351	Type1	Active	DFGin	6.248	14.454	BLAminus	-118.34, -171.87	56.8, 75.79	-95.64, 21.06	274.55, 57.92	-54.25, -28.4	in-in	in	8.841	Saltbr-in	2.727	HRD-in	-87.26, -55.39	77.73, 12.38	in-in-in	SNCiii	in-in	ActLoopNT-in	2.999	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-153.35, 160.37	APE9-dihe-na	136.22, -156.91	APE8-dihe-in	-125.95, 134.07	APE8-rot-in	299.88	APE67-dihe-in	-54.81, -22.83	-45.72, -53.17	APE12-dist-in	7.96	APE11-dist-in	11.376	APE10-dist-in	5.79	APE9-dist-in	3.546	V105T,V124A,L174M,Q182K	TPO198,SEP339	TPO198,SEP339	XRAY	2.15	0.203	0.259	A	351	336	0	0	0	0	[[44, 298]]	1.0	2jdt	Bos taurus	AGC_PRKACA_BOVIN	AGC	4.5e-94	320.4	1	260	260	184	185	186	188	190	73	92	96	164	166	165	167	221	209	204	203	202	201	200	199	198	122	cAMP-dependent protein kinase catalytic subunit alpha
AGC	AKT2	AKT2_HUMAN	2JDOA	P31751	146	477	481.0	I5S:61480	Type1	Active	DFGin	6.491	13.275	BLAminus	-127.4, 177.55	60.46, 72.21	-91.22, 6.75	299.11, 106.21	-60.04, -25.16	in-in	in	8.833	Saltbr-in	2.507	HRD-in	-79.9, -47.34	72.69, -4.25	in-in-in	SNCiii	in-in	ActLoopNT-in	2.917	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-158.18, 166.21	APE9-dihe-na	136.64, -140.86	APE8-dihe-in	-130.22, 129.82	APE8-rot-in	295.69	APE67-dihe-in	-66.14, -22.16	-45.88, -48.65	APE12-dist-in	8.136	APE11-dist-in	11.57	APE10-dist-in	6.03	APE9-dist-in	3.771	None	TPO309	TPO309	XRAY	1.8	0.177	0.21	A	342	312	0	0	0	0	[[152, 409]]	1.0	2jdo	Homo sapiens	AGC_AKT2_HUMAN	AGC	1.8e-99	338.0	1	260	260	292	293	294	296	298	181	200	204	272	274	273	275	332	320	315	314	313	312	311	310	309	230	RAC-beta serine/threonine-protein kinase

Ligand: I5S

Total number of chains: 2

Active chains: 2

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	2	100.0%	2C1AA

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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	PRKACA	KAPCA_BOVIN	2C1AA	P00517	15	351	351.0	I5S:61351	Type1	Active	DFGin	6.298	14.627	BLAminus	-124.46, -169.61	66.48, 66.45	-85.13, 21.14	273.21, 64.57	-65.03, -22.49	in-in	in	9.003	Saltbr-in	2.612	HRD-in	-90.18, -53.0	74.43, 14.23	in-in-in	SNCiii	in-in	ActLoopNT-in	2.97	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-156.63, 158.7	APE9-dihe-na	138.5, -149.83	APE8-dihe-in	-130.06, 134.27	APE8-rot-in	299.96	APE67-dihe-in	-59.41, -28.42	-45.36, -49.19	APE12-dist-in	7.848	APE11-dist-in	11.246	APE10-dist-in	5.74	APE9-dist-in	3.561	None	TPO198,SEP339	TPO198,SEP339	XRAY	1.95	0.176	0.23	A	351	337	0	0	0	0	[[44, 298]]	1.0	2c1a	Bos taurus	AGC_PRKACA_BOVIN	AGC	1.3e-94	322.2	1	260	260	184	185	186	188	190	73	92	96	164	166	165	167	221	209	204	203	202	201	200	199	198	122	cAMP-dependent protein kinase catalytic subunit alpha
AGC	PRKACA	KAPCA_BOVIN	2JDTA	P00517	16	351	351.0	I5S:61351	Type1	Active	DFGin	6.248	14.454	BLAminus	-118.34, -171.87	56.8, 75.79	-95.64, 21.06	274.55, 57.92	-54.25, -28.4	in-in	in	8.841	Saltbr-in	2.727	HRD-in	-87.26, -55.39	77.73, 12.38	in-in-in	SNCiii	in-in	ActLoopNT-in	2.999	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-153.35, 160.37	APE9-dihe-na	136.22, -156.91	APE8-dihe-in	-125.95, 134.07	APE8-rot-in	299.88	APE67-dihe-in	-54.81, -22.83	-45.72, -53.17	APE12-dist-in	7.96	APE11-dist-in	11.376	APE10-dist-in	5.79	APE9-dist-in	3.546	V105T,V124A,L174M,Q182K	TPO198,SEP339	TPO198,SEP339	XRAY	2.15	0.203	0.259	A	351	336	0	0	0	0	[[44, 298]]	1.0	2jdt	Bos taurus	AGC_PRKACA_BOVIN	AGC	4.5e-94	320.4	1	260	260	184	185	186	188	190	73	92	96	164	166	165	167	221	209	204	203	202	201	200	199	198	122	cAMP-dependent protein kinase catalytic subunit alpha