KinCore

Ligand: RQL

Total number of chains: 6

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	ABAminus	2	33.3%	8BU4B
DFGin	BLAminus	2	33.3%	8BU1E
DFGin	None	2	33.3%	8BU1B

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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
CMGC	CDK12	CDK12_HUMAN	8BU4B	Q9NYV4	715	1043	1490.0	RQL:61101	Type1	Inactive	DFGin	6.85	15.4476	ABAminus	-129.55, -62.28	-85.09, 103.01	-99.2, 24.51	288.36, 76.72	-66.96, -36.21	in-in	in	8.3567	Saltbr-in	2.9754	HRD-in	-68.4, -61.77	77.35, 4.99	in-in-out	SNCiio	in-out	ActLoopNT-in	2.9924	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_iiii	APE10-dihe-na	-116.64, -39.36	APE9-dihe-na	-92.3, 149.92	APE8-dihe-in	-61.52, 149.36	APE8-rot-out	186.04	APE67-dihe-in	-64.54, -31.54	-56.18, -38.32	APE12-dist-in	13.385	APE11-dist-in	11.5066	APE10-dist-in	6.6111	APE9-dist-in	3.4581	K965R	TPO893	TPO893	XRAY	3.09	0.205	0.223	B	344.0	329.0	0	29	29	0	[[727, 1020]]	1.0	8bu4	CMGC_CDK12_HUMAN	CMGC	5.4e-84	287.9	1.0	301.0	301.0	876	877	878	880	882	756	774	778	856	858	857	859.0	918	905	900	899	898	897	896	895	894	814	Cyclin-dependent kinase 12
CMGC	CDK12	CDK12_HUMAN	8BU4H	Q9NYV4	715	1044	1490.0	RQL:61101	Type1	Inactive	DFGin	7.0469	15.5284	ABAminus	-118.75, -57.9	-97.23, 97.83	-98.97, 29.55	288.47, 78.73	-75.71, -15.5	in-out	in	8.2875	Saltbr-out	3.9063	HRD-in	-79.59, -55.06	74.66, 4.8	out-in-out	SNCoio	in-out	ActLoopNT-in	2.8791	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_iiii	APE10-dihe-na	-121.0, -34.01	APE9-dihe-na	-98.0, 156.31	APE8-dihe-in	-61.54, 149.21	APE8-rot-out	67.45	APE67-dihe-in	-64.95, -40.0	-58.15, -33.89	APE12-dist-in	13.8217	APE11-dist-in	12.0458	APE10-dist-in	7.1648	APE9-dist-in	3.5506	K965R	TPO893	TPO893	XRAY	3.09	0.205	0.223	H	344.0	330.0	0	29	29	0	[[727, 1020]]	1.0	8bu4	CMGC_CDK12_HUMAN	CMGC	5.4e-84	287.9	1.0	301.0	301.0	876	877	878	880	882	756	774	778	856	858	857	859.0	918	905	900	899	898	897	896	895	894	814	Cyclin-dependent kinase 12
CMGC	CDK12	CDK12_HUMAN	8BU1E	Q9NYV4	715	1044	1490.0	RQL:61101	Type1	Inactive	DFGin	7.0678	15.2145	BLAminus	-136.12, -177.54	44.75, 87.14	-99.51, 30.27	285.35, 73.68	-68.31, -25.33	in-in	in	7.7936	Saltbr-in	3.0999	HRD-in	-77.94, -49.77	74.02, -0.64	in-in-out	SNCiio	in-out	ActLoopNT-in	2.6913	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_iiii	APE10-dihe-na	-112.97, -45.94	APE9-dihe-na	-80.52, 149.74	APE8-dihe-in	-60.97, 145.17	APE8-rot-out	178.02	APE67-dihe-in	-66.77, -27.56	-51.22, -43.09	APE12-dist-in	13.0179	APE11-dist-in	12.2266	APE10-dist-in	6.9915	APE9-dist-in	3.5494	K965R	TPO893	TPO893	XRAY	2.98	0.195	0.218	E	344.0	330.0	0	29	29	0	[[727, 1020]]	1.0	8bu1	CMGC_CDK12_HUMAN	CMGC	5.4e-84	287.9	1.0	301.0	301.0	876	877	878	880	882	756	774	778	856	858	857	859.0	918	905	900	899	898	897	896	895	894	814	Cyclin-dependent kinase 12
CMGC	CDK12	CDK12_HUMAN	8BU4E	Q9NYV4	715	1039	1490.0	RQL:61101	Type1	Inactive	DFGin	7.468	15.54	BLAminus	-141.1, 177.81	60.96, 67.17	-93.67, 20.14	286.75, 91.51	-68.13, -33.02	in-out	in	8.589	Saltbr-out	5.3781	HRD-in	-65.76, -60.59	77.41, 5.82	out-in-out	SNCoio	in-out	ActLoopNT-in	3.0295	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_iiii	APE10-dihe-na	-92.44, -31.45	APE9-dihe-na	-85.2, 150.66	APE8-dihe-in	-60.73, 147.65	APE8-rot-out	173.82	APE67-dihe-in	-63.61, -27.41	-58.33, -41.33	APE12-dist-in	13.0819	APE11-dist-in	12.5962	APE10-dist-in	6.8982	APE9-dist-in	3.368	K965R	TPO893	TPO893	XRAY	3.09	0.205	0.223	E	344.0	325.0	0	29	29	0	[[727, 1020]]	1.0	8bu4	CMGC_CDK12_HUMAN	CMGC	5.4e-84	287.9	1.0	301.0	301.0	876	877	878	880	882	756	774	778	856	858	857	859.0	918	905	900	899	898	897	896	895	894	814	Cyclin-dependent kinase 12
CMGC	CDK12	CDK12_HUMAN	8BU1B	Q9NYV4	715	1044	1490.0	RQL:61101	Type1	Inactive	DFGin	6.8884	15.2984	None	-128.47, -62.59	-80.73, 98.22	-97.65, 30.1	286.08, 74.34	-69.36, -27.39	in-in	in	7.8207	Saltbr-in	3.2637	HRD-in	-79.79, -51.42	72.8, -1.21	in-in-out	SNCiio	in-out	ActLoopNT-in	2.7133	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_iiii	APE10-dihe-na	-112.4, -55.58	APE9-dihe-na	-85.22, 150.62	APE8-dihe-in	-62.26, 144.21	APE8-rot-out	179.44	APE67-dihe-in	-65.72, -30.15	-51.5, -38.4	APE12-dist-in	13.2818	APE11-dist-in	11.6162	APE10-dist-in	6.9008	APE9-dist-in	3.7142	K965R	TPO893	TPO893	XRAY	2.98	0.195	0.218	B	344.0	330.0	0	29	29	0	[[727, 1020]]	1.0	8bu1	CMGC_CDK12_HUMAN	CMGC	5.4e-84	287.9	1.0	301.0	301.0	876	877	878	880	882	756	774	778	856	858	857	859.0	918	905	900	899	898	897	896	895	894	814	Cyclin-dependent kinase 12
CMGC	CDK12	CDK12_HUMAN	8BU1H	Q9NYV4	715	1044	1490.0	RQL:61101	Type1	Inactive	DFGin	6.9866	15.4035	None	-124.14, -66.45	-82.78, 98.54	-96.09, 28.76	284.79, 71.99	-70.28, -26.46	in-in	in	7.8662	Saltbr-in	3.166	HRD-in	-79.63, -53.16	73.52, -1.03	in-in-out	SNCiio	in-out	ActLoopNT-in	2.7593	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_iiii	APE10-dihe-na	-109.57, -50.83	APE9-dihe-na	-86.52, 154.66	APE8-dihe-in	-59.58, 143.86	APE8-rot-out	8.75	APE67-dihe-in	-65.52, -30.46	-51.58, -39.94	APE12-dist-in	13.8095	APE11-dist-in	12.2137	APE10-dist-in	7.2362	APE9-dist-in	3.5954	K965R	TPO893	TPO893	XRAY	2.98	0.195	0.218	H	344.0	330.0	0	29	29	0	[[727, 1020]]	1.0	8bu1	CMGC_CDK12_HUMAN	CMGC	5.4e-84	287.9	1.0	301.0	301.0	876	877	878	880	882	756	774	778	856	858	857	859.0	918	905	900	899	898	897	896	895	894	814	Cyclin-dependent kinase 12

Ligand: RQL

Total number of chains: 6

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	ABAminus	2	33.3%	8BU4B
DFGin	BLAminus	2	33.3%	8BU1E
DFGin	None	2	33.3%	8BU1B

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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
CMGC	CDK12	CDK12_HUMAN	8BU4B	Q9NYV4	715	1043	1490.0	RQL:61101	Type1	Inactive	DFGin	6.85	15.4476	ABAminus	-129.55, -62.28	-85.09, 103.01	-99.2, 24.51	288.36, 76.72	-66.96, -36.21	in-in	in	8.3567	Saltbr-in	2.9754	HRD-in	-68.4, -61.77	77.35, 4.99	in-in-out	SNCiio	in-out	ActLoopNT-in	2.9924	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_iiii	APE10-dihe-na	-116.64, -39.36	APE9-dihe-na	-92.3, 149.92	APE8-dihe-in	-61.52, 149.36	APE8-rot-out	186.04	APE67-dihe-in	-64.54, -31.54	-56.18, -38.32	APE12-dist-in	13.385	APE11-dist-in	11.5066	APE10-dist-in	6.6111	APE9-dist-in	3.4581	K965R	TPO893	TPO893	XRAY	3.09	0.205	0.223	B	344.0	329.0	0	29	29	0	[[727, 1020]]	1.0	8bu4	Homo sapiens	CMGC_CDK12_HUMAN	CMGC	5.4e-84	287.9	1.0	301.0	301.0	876	877	878	880	882	756	774	778	856	858	857	859.0	918	905	900	899	898	897	896	895	894	814	Cyclin-dependent kinase 12
CMGC	CDK12	CDK12_HUMAN	8BU4H	Q9NYV4	715	1044	1490.0	RQL:61101	Type1	Inactive	DFGin	7.0469	15.5284	ABAminus	-118.75, -57.9	-97.23, 97.83	-98.97, 29.55	288.47, 78.73	-75.71, -15.5	in-out	in	8.2875	Saltbr-out	3.9063	HRD-in	-79.59, -55.06	74.66, 4.8	out-in-out	SNCoio	in-out	ActLoopNT-in	2.8791	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_iiii	APE10-dihe-na	-121.0, -34.01	APE9-dihe-na	-98.0, 156.31	APE8-dihe-in	-61.54, 149.21	APE8-rot-out	67.45	APE67-dihe-in	-64.95, -40.0	-58.15, -33.89	APE12-dist-in	13.8217	APE11-dist-in	12.0458	APE10-dist-in	7.1648	APE9-dist-in	3.5506	K965R	TPO893	TPO893	XRAY	3.09	0.205	0.223	H	344.0	330.0	0	29	29	0	[[727, 1020]]	1.0	8bu4	Homo sapiens	CMGC_CDK12_HUMAN	CMGC	5.4e-84	287.9	1.0	301.0	301.0	876	877	878	880	882	756	774	778	856	858	857	859.0	918	905	900	899	898	897	896	895	894	814	Cyclin-dependent kinase 12
CMGC	CDK12	CDK12_HUMAN	8BU1E	Q9NYV4	715	1044	1490.0	RQL:61101	Type1	Inactive	DFGin	7.0678	15.2145	BLAminus	-136.12, -177.54	44.75, 87.14	-99.51, 30.27	285.35, 73.68	-68.31, -25.33	in-in	in	7.7936	Saltbr-in	3.0999	HRD-in	-77.94, -49.77	74.02, -0.64	in-in-out	SNCiio	in-out	ActLoopNT-in	2.6913	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_iiii	APE10-dihe-na	-112.97, -45.94	APE9-dihe-na	-80.52, 149.74	APE8-dihe-in	-60.97, 145.17	APE8-rot-out	178.02	APE67-dihe-in	-66.77, -27.56	-51.22, -43.09	APE12-dist-in	13.0179	APE11-dist-in	12.2266	APE10-dist-in	6.9915	APE9-dist-in	3.5494	K965R	TPO893	TPO893	XRAY	2.98	0.195	0.218	E	344.0	330.0	0	29	29	0	[[727, 1020]]	1.0	8bu1	Homo sapiens	CMGC_CDK12_HUMAN	CMGC	5.4e-84	287.9	1.0	301.0	301.0	876	877	878	880	882	756	774	778	856	858	857	859.0	918	905	900	899	898	897	896	895	894	814	Cyclin-dependent kinase 12
CMGC	CDK12	CDK12_HUMAN	8BU4E	Q9NYV4	715	1039	1490.0	RQL:61101	Type1	Inactive	DFGin	7.468	15.54	BLAminus	-141.1, 177.81	60.96, 67.17	-93.67, 20.14	286.75, 91.51	-68.13, -33.02	in-out	in	8.589	Saltbr-out	5.3781	HRD-in	-65.76, -60.59	77.41, 5.82	out-in-out	SNCoio	in-out	ActLoopNT-in	3.0295	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_iiii	APE10-dihe-na	-92.44, -31.45	APE9-dihe-na	-85.2, 150.66	APE8-dihe-in	-60.73, 147.65	APE8-rot-out	173.82	APE67-dihe-in	-63.61, -27.41	-58.33, -41.33	APE12-dist-in	13.0819	APE11-dist-in	12.5962	APE10-dist-in	6.8982	APE9-dist-in	3.368	K965R	TPO893	TPO893	XRAY	3.09	0.205	0.223	E	344.0	325.0	0	29	29	0	[[727, 1020]]	1.0	8bu4	Homo sapiens	CMGC_CDK12_HUMAN	CMGC	5.4e-84	287.9	1.0	301.0	301.0	876	877	878	880	882	756	774	778	856	858	857	859.0	918	905	900	899	898	897	896	895	894	814	Cyclin-dependent kinase 12
CMGC	CDK12	CDK12_HUMAN	8BU1B	Q9NYV4	715	1044	1490.0	RQL:61101	Type1	Inactive	DFGin	6.8884	15.2984	None	-128.47, -62.59	-80.73, 98.22	-97.65, 30.1	286.08, 74.34	-69.36, -27.39	in-in	in	7.8207	Saltbr-in	3.2637	HRD-in	-79.79, -51.42	72.8, -1.21	in-in-out	SNCiio	in-out	ActLoopNT-in	2.7133	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_iiii	APE10-dihe-na	-112.4, -55.58	APE9-dihe-na	-85.22, 150.62	APE8-dihe-in	-62.26, 144.21	APE8-rot-out	179.44	APE67-dihe-in	-65.72, -30.15	-51.5, -38.4	APE12-dist-in	13.2818	APE11-dist-in	11.6162	APE10-dist-in	6.9008	APE9-dist-in	3.7142	K965R	TPO893	TPO893	XRAY	2.98	0.195	0.218	B	344.0	330.0	0	29	29	0	[[727, 1020]]	1.0	8bu1	Homo sapiens	CMGC_CDK12_HUMAN	CMGC	5.4e-84	287.9	1.0	301.0	301.0	876	877	878	880	882	756	774	778	856	858	857	859.0	918	905	900	899	898	897	896	895	894	814	Cyclin-dependent kinase 12
CMGC	CDK12	CDK12_HUMAN	8BU1H	Q9NYV4	715	1044	1490.0	RQL:61101	Type1	Inactive	DFGin	6.9866	15.4035	None	-124.14, -66.45	-82.78, 98.54	-96.09, 28.76	284.79, 71.99	-70.28, -26.46	in-in	in	7.8662	Saltbr-in	3.166	HRD-in	-79.63, -53.16	73.52, -1.03	in-in-out	SNCiio	in-out	ActLoopNT-in	2.7593	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_iiii	APE10-dihe-na	-109.57, -50.83	APE9-dihe-na	-86.52, 154.66	APE8-dihe-in	-59.58, 143.86	APE8-rot-out	8.75	APE67-dihe-in	-65.52, -30.46	-51.58, -39.94	APE12-dist-in	13.8095	APE11-dist-in	12.2137	APE10-dist-in	7.2362	APE9-dist-in	3.5954	K965R	TPO893	TPO893	XRAY	2.98	0.195	0.218	H	344.0	330.0	0	29	29	0	[[727, 1020]]	1.0	8bu1	Homo sapiens	CMGC_CDK12_HUMAN	CMGC	5.4e-84	287.9	1.0	301.0	301.0	876	877	878	880	882	756	774	778	856	858	857	859.0	918	905	900	899	898	897	896	895	894	814	Cyclin-dependent kinase 12

Ligand: RQL

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