KinCore

Ligand: YDJ

Total number of chains: 6

Active chains: 3

Total number of genes: 4

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	3	50.0%	4W9WA
DFGin	BLBplus	2	33.3%	7CQEA
DFGin	None	1	16.7%	5WILA

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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
CAMK	CHEK1	CHK1_HUMAN	2YDJA	O14757	8	269	476.0	YDJ:1270	Type1	Active	DFGin	6.8522	14.043	BLAminus	-131.16, 158.84	66.63, 79.17	-91.38, 22.19	287.3, 85.3	-65.89, -18.2	in-in	in	8.5955	Saltbr-in	3.0781	HRD-in	-81.14, -43.61	73.59, 1.69	in-in-in	SNCiii	in-in	ActLoopNT-in	2.9625	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-127.06, 143.33	APE9-dihe-na	116.46, -165.7	APE8-dihe-in	-122.14, 128.4	APE8-rot-in	305.87	APE67-dihe-in	-59.89, -24.88	-48.54, -44.68	APE12-dist-in	8.904	APE11-dist-in	11.5313	APE10-dist-in	5.9915	APE9-dist-in	3.7031	None	None	CSS57,CSS168	XRAY	1.85	0.231	0.274	A	276.0	254.0	8	30	30	0	[[9, 265]]	1.0	2ydj	CAMK_CHEK1_HUMAN	CAMK	2.2e-71	246.1	2.0	256.0	255.0	147	148	149	151	153	38	55	59	127	129	128	130.0	190	177	172	171	170	169	168	167	166	85	Serine/threonine-protein kinase Chk1
CAMK	CHEK1	CHK1_HUMAN	2YDJB	O14757	9	269	476.0	YDJ:1270	Type1	Active	DFGin	6.8557	13.9526	BLAminus	-128.99, 157.39	65.68, 84.37	-94.19, 20.4	292.81, 85.67	-57.98, -21.82	in-in	in	8.5766	Saltbr-in	2.7274	HRD-in	-82.83, -45.03	78.79, -0.66	in-in-in	SNCiii	in-in	ActLoopNT-in	2.9252	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-126.08, 148.59	APE9-dihe-na	113.79, -160.81	APE8-dihe-in	-130.66, 123.13	APE8-rot-in	312.19	APE67-dihe-in	-61.27, -23.44	-46.66, -47.69	APE12-dist-in	8.7612	APE11-dist-in	11.5037	APE10-dist-in	5.8807	APE9-dist-in	3.486	None	None	CSS57,CSS168	XRAY	1.85	0.231	0.274	B	276.0	253.0	8	30	30	0	[[9, 265]]	1.0	2ydj	CAMK_CHEK1_HUMAN	CAMK	2.2e-71	246.1	2.0	256.0	255.0	147	148	149	151	153	38	55	59	127	129	128	130.0	190	177	172	171	170	169	168	167	166	85	Serine/threonine-protein kinase Chk1
OTHER	BMP2K	BMP2K_HUMAN	4W9WA	Q9NSY1	39	344	1161.0	YDJ:401,YDJ:402	Type1,Allosteric	Active	DFGin	6.3638	13.4047	BLAminus	-139.2, -173.86	58.9, 80.3	-96.98, 16.54	297.28, 103.14	-77.9, -7.86	in-in	in	8.8939	Saltbr-in	2.7208	HRD-in	-69.75, -45.92	72.53, -3.24	in-in-in	SNCiii	in-in	ActLoopNT-in	2.8284	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-108.8, -11.88	APE9-dihe-na	-120.42, 166.14	APE8-dihe-in	-109.12, 119.34	APE8-rot-in	297.36	APE67-dihe-in	-66.84, -19.57	-44.6, -50.25	APE12-dist-in	12.0773	APE11-dist-in	8.3322	APE10-dist-in	4.1838	APE9-dist-in	3.7262	K320A,K321A	None	None	XRAY	1.72	0.168	0.195	A	306.0	306.0	0	36	36	0	[[51, 317]]	1.0	4w9w	OTHER_BMP2K_HUMAN	NEK	3.7e-39	140.8	4.0	252.0	249.0	197	198	199	201	203	79	95	99	177	179	178	180.0	248	233	228	227	226	225	224	223	222	131	BMP-2-inducible protein kinase
TYR	JAK2-1	JAK2_HUMAN	5WILA	O60674	536	809	1132.0	YDJ:901	Type1	Pseudo	DFGin	7.5307	13.7171	None	-83.87, 163.34	-72.42, 163.18	-87.02, -3.44	24.44, 145.33	75.07, -167.72	out-na	out	10.4597	Saltbr-na	999.0	HRD-in	-86.92, -55.39	94.23, -3.93	na-out-out	SNCaoo	out-out	ActLoopNT-out	9.6652	ActLoopCT-out	TYR	APEdihe_oooao	APEdist_aaao	APE10-dihe-out	-66.97, -30.77	APE9-dihe-out	-75.41, -19.35	APE8-dihe-out	-84.61, 10.2	APE8-rot-na	287.01	APE67-dihe-out	-99.8, 25.99	-70.86, 137.89	APE12-dist-na	9.547	APE11-dist-na	11.4807	APE10-dist-na	16.0397	APE9-dist-out	12.6921	W659A,W777A,F794H	None	None	XRAY	2.2	0.201	0.231	A	277.0	274.0	0	24	24	0	[[545, 807], [849, 1125]]	2.0	5wil	TYR_JAK2-1_HUMAN	TYR	1.6e-64	223.6	2.0	260.0	259.0	698	699	700	702	704	581	597	601	670	672	671	673.0	735	722	717	716	715	714	713	712	711	627	Tyrosine-protein kinase JAK2
TYR	MERTK	MERTK_HUMAN	7CQEA	Q12866	578	861	999.0	YDJ:906	Type1	Inactive	DFGin	5.6938	12.4568	BLBplus	-152.24, -170.16	49.35, 41.77	-91.57, 97.57	44.58, 57.14	74.0, 999.0	out-out	out	14.2684	Saltbr-out	13.0628	HRD-in	-70.01, -64.83	84.53, -1.87	out-none-none	SNConn	none-none	ActLoopNT-none	999.0	ActLoopCT-none	TYR	APEdihe_nnnai	APEdist_aaan	APE10-dihe-none	999.0, 999.0	APE9-dihe-none	999.0, 999.0	APE8-dihe-none	999.0, 63.73	APE8-rot-na	37.9	APE67-dihe-in	-78.04, -1.46	-58.17, -32.05	APE12-dist-na	999.0	APE11-dist-na	999.0	APE10-dist-na	999.0	APE9-dist-none	999.0	None	None	None	XRAY	2.69	0.203	0.259	A	294.0	253.0	31	30	11	19	[[587, 856]]	1.0	7cqe	TYR_MERTK_HUMAN	TYR	1.1e-92	316.0	2.0	261.0	260.0	740	741	742	744	746	619	637	641	720	722	721	723.0	782	770	765	764	763	762	761	760	759	672	Tyrosine-protein kinase Mer
TYR	MERTK	MERTK_HUMAN	7CQEC	Q12866	578	861	999.0	YDJ:902	Type1	Inactive	DFGin	6.4097	13.0008	BLBplus	-154.28, -172.73	48.8, 38.59	-97.86, 95.79	39.92, 71.43	71.62, 999.0	out-out	out	14.1867	Saltbr-out	17.2937	HRD-in	-71.61, -64.11	82.96, 6.41	out-none-none	SNConn	none-none	ActLoopNT-none	999.0	ActLoopCT-none	TYR	APEdihe_nnnai	APEdist_aaan	APE10-dihe-none	999.0, 999.0	APE9-dihe-none	999.0, 999.0	APE8-dihe-none	999.0, 67.09	APE8-rot-na	37.08	APE67-dihe-in	-77.01, -1.74	-56.95, -30.41	APE12-dist-na	999.0	APE11-dist-na	999.0	APE10-dist-na	999.0	APE9-dist-none	999.0	None	None	None	XRAY	2.69	0.203	0.259	C	294.0	239.0	45	30	11	19	[[587, 856]]	1.0	7cqe	TYR_MERTK_HUMAN	TYR	1.1e-92	316.0	2.0	261.0	260.0	740	741	742	744	746	619	637	641	720	722	721	723.0	782	770	765	764	763	762	761	760	759	672	Tyrosine-protein kinase Mer

Ligand: YDJ

Total number of chains: 6

Active chains: 3

Total number of genes: 4

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	3	50.0%	4W9WA
DFGin	BLBplus	2	33.3%	7CQEA
DFGin	None	1	16.7%	5WILA

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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
CAMK	CHEK1	CHK1_HUMAN	2YDJA	O14757	8	269	476.0	YDJ:1270	Type1	Active	DFGin	6.8522	14.043	BLAminus	-131.16, 158.84	66.63, 79.17	-91.38, 22.19	287.3, 85.3	-65.89, -18.2	in-in	in	8.5955	Saltbr-in	3.0781	HRD-in	-81.14, -43.61	73.59, 1.69	in-in-in	SNCiii	in-in	ActLoopNT-in	2.9625	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-127.06, 143.33	APE9-dihe-na	116.46, -165.7	APE8-dihe-in	-122.14, 128.4	APE8-rot-in	305.87	APE67-dihe-in	-59.89, -24.88	-48.54, -44.68	APE12-dist-in	8.904	APE11-dist-in	11.5313	APE10-dist-in	5.9915	APE9-dist-in	3.7031	None	None	CSS57,CSS168	XRAY	1.85	0.231	0.274	A	276.0	254.0	8	30	30	0	[[9, 265]]	1.0	2ydj	Homo sapiens	CAMK_CHEK1_HUMAN	CAMK	2.2e-71	246.1	2.0	256.0	255.0	147	148	149	151	153	38	55	59	127	129	128	130.0	190	177	172	171	170	169	168	167	166	85	Serine/threonine-protein kinase Chk1
CAMK	CHEK1	CHK1_HUMAN	2YDJB	O14757	9	269	476.0	YDJ:1270	Type1	Active	DFGin	6.8557	13.9526	BLAminus	-128.99, 157.39	65.68, 84.37	-94.19, 20.4	292.81, 85.67	-57.98, -21.82	in-in	in	8.5766	Saltbr-in	2.7274	HRD-in	-82.83, -45.03	78.79, -0.66	in-in-in	SNCiii	in-in	ActLoopNT-in	2.9252	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-126.08, 148.59	APE9-dihe-na	113.79, -160.81	APE8-dihe-in	-130.66, 123.13	APE8-rot-in	312.19	APE67-dihe-in	-61.27, -23.44	-46.66, -47.69	APE12-dist-in	8.7612	APE11-dist-in	11.5037	APE10-dist-in	5.8807	APE9-dist-in	3.486	None	None	CSS57,CSS168	XRAY	1.85	0.231	0.274	B	276.0	253.0	8	30	30	0	[[9, 265]]	1.0	2ydj	Homo sapiens	CAMK_CHEK1_HUMAN	CAMK	2.2e-71	246.1	2.0	256.0	255.0	147	148	149	151	153	38	55	59	127	129	128	130.0	190	177	172	171	170	169	168	167	166	85	Serine/threonine-protein kinase Chk1
OTHER	BMP2K	BMP2K_HUMAN	4W9WA	Q9NSY1	39	344	1161.0	YDJ:401,YDJ:402	Type1,Allosteric	Active	DFGin	6.3638	13.4047	BLAminus	-139.2, -173.86	58.9, 80.3	-96.98, 16.54	297.28, 103.14	-77.9, -7.86	in-in	in	8.8939	Saltbr-in	2.7208	HRD-in	-69.75, -45.92	72.53, -3.24	in-in-in	SNCiii	in-in	ActLoopNT-in	2.8284	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-108.8, -11.88	APE9-dihe-na	-120.42, 166.14	APE8-dihe-in	-109.12, 119.34	APE8-rot-in	297.36	APE67-dihe-in	-66.84, -19.57	-44.6, -50.25	APE12-dist-in	12.0773	APE11-dist-in	8.3322	APE10-dist-in	4.1838	APE9-dist-in	3.7262	K320A,K321A	None	None	XRAY	1.72	0.168	0.195	A	306.0	306.0	0	36	36	0	[[51, 317]]	1.0	4w9w	Homo sapiens	OTHER_BMP2K_HUMAN	NEK	3.7e-39	140.8	4.0	252.0	249.0	197	198	199	201	203	79	95	99	177	179	178	180.0	248	233	228	227	226	225	224	223	222	131	BMP-2-inducible protein kinase
TYR	JAK2-1	JAK2_HUMAN	5WILA	O60674	536	809	1132.0	YDJ:901	Type1	Pseudo	DFGin	7.5307	13.7171	None	-83.87, 163.34	-72.42, 163.18	-87.02, -3.44	24.44, 145.33	75.07, -167.72	out-na	out	10.4597	Saltbr-na	999.0	HRD-in	-86.92, -55.39	94.23, -3.93	na-out-out	SNCaoo	out-out	ActLoopNT-out	9.6652	ActLoopCT-out	TYR	APEdihe_oooao	APEdist_aaao	APE10-dihe-out	-66.97, -30.77	APE9-dihe-out	-75.41, -19.35	APE8-dihe-out	-84.61, 10.2	APE8-rot-na	287.01	APE67-dihe-out	-99.8, 25.99	-70.86, 137.89	APE12-dist-na	9.547	APE11-dist-na	11.4807	APE10-dist-na	16.0397	APE9-dist-out	12.6921	W659A,W777A,F794H	None	None	XRAY	2.2	0.201	0.231	A	277.0	274.0	0	24	24	0	[[545, 807], [849, 1125]]	2.0	5wil	Homo sapiens	TYR_JAK2-1_HUMAN	TYR	1.6e-64	223.6	2.0	260.0	259.0	698	699	700	702	704	581	597	601	670	672	671	673.0	735	722	717	716	715	714	713	712	711	627	Tyrosine-protein kinase JAK2
TYR	MERTK	MERTK_HUMAN	7CQEA	Q12866	578	861	999.0	YDJ:906	Type1	Inactive	DFGin	5.6938	12.4568	BLBplus	-152.24, -170.16	49.35, 41.77	-91.57, 97.57	44.58, 57.14	74.0, 999.0	out-out	out	14.2684	Saltbr-out	13.0628	HRD-in	-70.01, -64.83	84.53, -1.87	out-none-none	SNConn	none-none	ActLoopNT-none	999.0	ActLoopCT-none	TYR	APEdihe_nnnai	APEdist_aaan	APE10-dihe-none	999.0, 999.0	APE9-dihe-none	999.0, 999.0	APE8-dihe-none	999.0, 63.73	APE8-rot-na	37.9	APE67-dihe-in	-78.04, -1.46	-58.17, -32.05	APE12-dist-na	999.0	APE11-dist-na	999.0	APE10-dist-na	999.0	APE9-dist-none	999.0	None	None	None	XRAY	2.69	0.203	0.259	A	294.0	253.0	31	30	11	19	[[587, 856]]	1.0	7cqe	Homo sapiens	TYR_MERTK_HUMAN	TYR	1.1e-92	316.0	2.0	261.0	260.0	740	741	742	744	746	619	637	641	720	722	721	723.0	782	770	765	764	763	762	761	760	759	672	Tyrosine-protein kinase Mer
TYR	MERTK	MERTK_HUMAN	7CQEC	Q12866	578	861	999.0	YDJ:902	Type1	Inactive	DFGin	6.4097	13.0008	BLBplus	-154.28, -172.73	48.8, 38.59	-97.86, 95.79	39.92, 71.43	71.62, 999.0	out-out	out	14.1867	Saltbr-out	17.2937	HRD-in	-71.61, -64.11	82.96, 6.41	out-none-none	SNConn	none-none	ActLoopNT-none	999.0	ActLoopCT-none	TYR	APEdihe_nnnai	APEdist_aaan	APE10-dihe-none	999.0, 999.0	APE9-dihe-none	999.0, 999.0	APE8-dihe-none	999.0, 67.09	APE8-rot-na	37.08	APE67-dihe-in	-77.01, -1.74	-56.95, -30.41	APE12-dist-na	999.0	APE11-dist-na	999.0	APE10-dist-na	999.0	APE9-dist-none	999.0	None	None	None	XRAY	2.69	0.203	0.259	C	294.0	239.0	45	30	11	19	[[587, 856]]	1.0	7cqe	Homo sapiens	TYR_MERTK_HUMAN	TYR	1.1e-92	316.0	2.0	261.0	260.0	740	741	742	744	746	619	637	641	720	722	721	723.0	782	770	765	764	763	762	761	760	759	672	Tyrosine-protein kinase Mer

Ligand: YDJ

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