KinCore

Ligand: AD5

Total number of chains: 3

Active chains: 0

Total number of genes: 2

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	None	2	66.7%	8EX1A
DFGin	ABAminus	1	33.3%	5LJJA

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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
OTHER	TTK	TTK_HUMAN	5LJJA	P33981	519	795	857.0	AD5:60901	Type1	Inactive	DFGin	4.33	14.853	ABAminus	-81.43, -35.19	-129.4, 134.9	-96.53, 6.93	283.88, 13.64	82.2, 19.77	out-out	out	10.061	Saltbr-out	3.967	HRD-in	-54.64, -37.72	72.33, -52.21	out-out-out	SNCooo	out-out	ActLoopNT-out	12.138	ActLoopCT-out	nonTYR	APEdihe_aaoii	APEdist_oooo	APE10-dihe-na	-74.59, 157.14	APE9-dihe-na	-95.35, -179.33	APE8-dihe-out	-73.32, -32.03	APE8-rot-in	319.71	APE67-dihe-in	-53.22, -30.68	-79.48, -20.83	APE12-dist-out	22.536	APE11-dist-out	24.573	APE10-dist-out	19.884	APE9-dist-out	14.072	C604Y	None	None	XRAY	3.0	0.228	0.268	A	313	260	17	0	0	5	[[525, 791]]	1.0	5ljj	OTHER_TTK_HUMAN	CAMK	5.7e-54	189.2	1	256	256	663	664	665	667	669	553	571	575	644	646	645	647	716	693	688	687	686	685	684	683	682	603	Dual specificity protein kinase TTK
TYR	JAK2-1	JAK2_HUMAN	8BAKA	O60674	536	809	1132.0	AD5:906	Type1	Pseudo	DFGin	5.9	13.485	None	-79.74, 176.09	-70.26, 155.83	-67.8, -33.14	338.52, 35.12	82.51, -172.71	out-na	out	11.743	Saltbr-na	999.0	HRD-in	-82.49, -60.1	89.16, -0.66	na-out-out	SNCaoo	out-out	ActLoopNT-out	9.022	ActLoopCT-out	TYR	APEdihe_oooao	APEdist_aaao	APE10-dihe-out	-66.79, -43.24	APE9-dihe-out	-56.17, -32.1	APE8-dihe-out	-84.4, 4.03	APE8-rot-na	284.51	APE67-dihe-out	-100.67, 27.47	-64.95, 137.17	APE12-dist-na	9.883	APE11-dist-na	11.588	APE10-dist-na	16.141	APE9-dist-out	12.616	W777A,F794H	None	None	XRAY	1.65	0.185	0.207	A	289	274	0	0	0	0	[[545, 807], [849, 1125]]	2.0	8bak	TYR_JAK2-1_HUMAN	TYR	6.4e-64	221.7	2	260	259	698	699	700	702	704	581	597	601	670	672	671	673	735	722	717	716	715	714	713	712	711	627	Tyrosine-protein kinase JAK2
TYR	JAK2-1	JAK2_HUMAN	8EX1A	O60674	537	808	1132.0	AD5:901	Type1	Pseudo	DFGin	7.282	13.57	None	-94.73, 174.88	-71.85, 156.73	-78.3, -7.64	23.96, 145.89	75.85, -176.26	in-na	in	9.851	Saltbr-na	999.0	HRD-in	-83.17, -61.66	95.43, -4.68	na-out-out	SNCaoo	out-out	ActLoopNT-out	9.745	ActLoopCT-out	TYR	APEdihe_oooao	APEdist_aaao	APE10-dihe-out	-64.78, -38.61	APE9-dihe-out	-63.17, -26.48	APE8-dihe-out	-86.79, 6.17	APE8-rot-na	291.87	APE67-dihe-out	-106.59, 26.74	-65.58, 134.04	APE12-dist-na	9.851	APE11-dist-na	11.55	APE10-dist-na	16.057	APE9-dist-out	12.773	W659A,W777A,F794H	None	None	XRAY	1.5	0.169	0.191	A	289	272	0	0	0	0	[[545, 807], [849, 1125]]	2.0	8ex1	TYR_JAK2-1_HUMAN	TYR	1.9e-64	223.4	2	260	259	698	699	700	702	704	581	597	601	670	672	671	673	735	722	717	716	715	714	713	712	711	627	Tyrosine-protein kinase JAK2

Ligand: AD5

Total number of chains: 5

Active chains: 0

Total number of genes: 3

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	ABAminus	3	60.0%	2VGOA
DFGin	None	2	40.0%	8EX1A

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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
OTHER	TTK	TTK_HUMAN	5LJJA	P33981	519	795	857.0	AD5:60901	Type1	Inactive	DFGin	4.33	14.853	ABAminus	-81.43, -35.19	-129.4, 134.9	-96.53, 6.93	283.88, 13.64	82.2, 19.77	out-out	out	10.061	Saltbr-out	3.967	HRD-in	-54.64, -37.72	72.33, -52.21	out-out-out	SNCooo	out-out	ActLoopNT-out	12.138	ActLoopCT-out	nonTYR	APEdihe_aaoii	APEdist_oooo	APE10-dihe-na	-74.59, 157.14	APE9-dihe-na	-95.35, -179.33	APE8-dihe-out	-73.32, -32.03	APE8-rot-in	319.71	APE67-dihe-in	-53.22, -30.68	-79.48, -20.83	APE12-dist-out	22.536	APE11-dist-out	24.573	APE10-dist-out	19.884	APE9-dist-out	14.072	C604Y	None	None	XRAY	3.0	0.228	0.268	A	313	260	17	0	0	5	[[525, 791]]	1.0	5ljj	Homo sapiens	OTHER_TTK_HUMAN	CAMK	5.7e-54	189.2	1	256	256	663	664	665	667	669	553	571	575	644	646	645	647	716	693	688	687	686	685	684	683	682	603	Dual specificity protein kinase TTK
TYR	JAK2-1	JAK2_HUMAN	8BAKA	O60674	536	809	1132.0	AD5:906	Type1	Pseudo	DFGin	5.9	13.485	None	-79.74, 176.09	-70.26, 155.83	-67.8, -33.14	338.52, 35.12	82.51, -172.71	out-na	out	11.743	Saltbr-na	999.0	HRD-in	-82.49, -60.1	89.16, -0.66	na-out-out	SNCaoo	out-out	ActLoopNT-out	9.022	ActLoopCT-out	TYR	APEdihe_oooao	APEdist_aaao	APE10-dihe-out	-66.79, -43.24	APE9-dihe-out	-56.17, -32.1	APE8-dihe-out	-84.4, 4.03	APE8-rot-na	284.51	APE67-dihe-out	-100.67, 27.47	-64.95, 137.17	APE12-dist-na	9.883	APE11-dist-na	11.588	APE10-dist-na	16.141	APE9-dist-out	12.616	W777A,F794H	None	None	XRAY	1.65	0.185	0.207	A	289	274	0	0	0	0	[[545, 807], [849, 1125]]	2.0	8bak	Homo sapiens	TYR_JAK2-1_HUMAN	TYR	6.4e-64	221.7	2	260	259	698	699	700	702	704	581	597	601	670	672	671	673	735	722	717	716	715	714	713	712	711	627	Tyrosine-protein kinase JAK2
TYR	JAK2-1	JAK2_HUMAN	8EX1A	O60674	537	808	1132.0	AD5:901	Type1	Pseudo	DFGin	7.282	13.57	None	-94.73, 174.88	-71.85, 156.73	-78.3, -7.64	23.96, 145.89	75.85, -176.26	in-na	in	9.851	Saltbr-na	999.0	HRD-in	-83.17, -61.66	95.43, -4.68	na-out-out	SNCaoo	out-out	ActLoopNT-out	9.745	ActLoopCT-out	TYR	APEdihe_oooao	APEdist_aaao	APE10-dihe-out	-64.78, -38.61	APE9-dihe-out	-63.17, -26.48	APE8-dihe-out	-86.79, 6.17	APE8-rot-na	291.87	APE67-dihe-out	-106.59, 26.74	-65.58, 134.04	APE12-dist-na	9.851	APE11-dist-na	11.55	APE10-dist-na	16.057	APE9-dist-out	12.773	W659A,W777A,F794H	None	None	XRAY	1.5	0.169	0.191	A	289	272	0	0	0	0	[[545, 807], [849, 1125]]	2.0	8ex1	Homo sapiens	TYR_JAK2-1_HUMAN	TYR	1.9e-64	223.4	2	260	259	698	699	700	702	704	581	597	601	670	672	671	673	735	722	717	716	715	714	713	712	711	627	Tyrosine-protein kinase JAK2
CAMK	AURKBA	AUKBA_XENLA	2VGOA	Q6DE08	87	355	361.0	AD5:1357	Type1	Inactive	DFGin	5.479	15.718	ABAminus	-110.64, -24.62	-124.76, 141.65	-131.15, 31.33	282.63, 81.87	-58.37, -34.49	out-out	out	10.606	Saltbr-out	5.911	HRD-in	-78.19, -53.38	72.25, 5.89	out-in-in	SNCoii	in-in	ActLoopNT-in	2.942	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-156.76, 168.21	APE9-dihe-na	111.78, -137.46	APE8-dihe-in	-139.08, 132.11	APE8-rot-in	300.75	APE67-dihe-in	-68.65, -14.37	-34.13, -60.06	APE12-dist-in	8.213	APE11-dist-in	10.918	APE10-dist-in	5.335	APE9-dist-in	3.48	None	TPO248	TPO248	XRAY	1.7	0.199	0.229	A	284	269	0	0	0	0	[[93, 343]]	1.0	2vgo	Xenopus laevis	CAMK_AURKBA_XENLA	CAMK	2.5e-77	265.6	1	256	256	233	234	235	237	239	122	141	145	213	215	214	216	271	259	254	253	252	251	250	249	248	171	Aurora kinase B-A
CAMK	AURKBA	AUKBA_XENLA	2VGOB	Q6DE08	78	357	361.0	AD5:1359	Type1	Inactive	DFGin	5.716	15.87	ABAminus	-116.0, -24.11	-123.94, 124.0	-116.54, 29.26	283.63, 82.09	-65.8, -19.18	out-out	out	10.9	Saltbr-out	4.048	HRD-in	-76.91, -53.59	76.76, 0.28	out-in-in	SNCoii	in-in	ActLoopNT-in	2.967	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-154.18, 164.95	APE9-dihe-na	125.46, -147.72	APE8-dihe-in	-139.32, 137.17	APE8-rot-in	306.13	APE67-dihe-in	-63.38, -20.56	-43.93, -56.51	APE12-dist-in	7.861	APE11-dist-in	10.791	APE10-dist-in	5.234	APE9-dist-in	3.475	None	TPO248	TPO248	XRAY	1.7	0.199	0.229	B	284	278	2	0	0	0	[[93, 343]]	1.0	2vgo	Xenopus laevis	CAMK_AURKBA_XENLA	CAMK	2.5e-77	265.6	1	256	256	233	234	235	237	239	122	141	145	213	215	214	216	271	259	254	253	252	251	250	249	248	171	Aurora kinase B-A

Ligand: AD5

Total number of chains: 2

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	ABAminus	2	100.0%	2VGOA

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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	AURKBA	AUKBA_XENLA	2VGOA	Q6DE08	87	355	361.0	AD5:1357	Type1	Inactive	DFGin	5.479	15.718	ABAminus	-110.64, -24.62	-124.76, 141.65	-131.15, 31.33	282.63, 81.87	-58.37, -34.49	out-out	out	10.606	Saltbr-out	5.911	HRD-in	-78.19, -53.38	72.25, 5.89	out-in-in	SNCoii	in-in	ActLoopNT-in	2.942	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-156.76, 168.21	APE9-dihe-na	111.78, -137.46	APE8-dihe-in	-139.08, 132.11	APE8-rot-in	300.75	APE67-dihe-in	-68.65, -14.37	-34.13, -60.06	APE12-dist-in	8.213	APE11-dist-in	10.918	APE10-dist-in	5.335	APE9-dist-in	3.48	None	TPO248	TPO248	XRAY	1.7	0.199	0.229	A	284	269	0	0	0	0	[[93, 343]]	1.0	2vgo	Xenopus laevis	CAMK_AURKBA_XENLA	CAMK	2.5e-77	265.6	1	256	256	233	234	235	237	239	122	141	145	213	215	214	216	271	259	254	253	252	251	250	249	248	171	Aurora kinase B-A
CAMK	AURKBA	AUKBA_XENLA	2VGOB	Q6DE08	78	357	361.0	AD5:1359	Type1	Inactive	DFGin	5.716	15.87	ABAminus	-116.0, -24.11	-123.94, 124.0	-116.54, 29.26	283.63, 82.09	-65.8, -19.18	out-out	out	10.9	Saltbr-out	4.048	HRD-in	-76.91, -53.59	76.76, 0.28	out-in-in	SNCoii	in-in	ActLoopNT-in	2.967	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-154.18, 164.95	APE9-dihe-na	125.46, -147.72	APE8-dihe-in	-139.32, 137.17	APE8-rot-in	306.13	APE67-dihe-in	-63.38, -20.56	-43.93, -56.51	APE12-dist-in	7.861	APE11-dist-in	10.791	APE10-dist-in	5.234	APE9-dist-in	3.475	None	TPO248	TPO248	XRAY	1.7	0.199	0.229	B	284	278	2	0	0	0	[[93, 343]]	1.0	2vgo	Xenopus laevis	CAMK_AURKBA_XENLA	CAMK	2.5e-77	265.6	1	256	256	233	234	235	237	239	122	141	145	213	215	214	216	271	259	254	253	252	251	250	249	248	171	Aurora kinase B-A