KinCore

Ligand: QYB

Total number of chains: 2

Active chains: 1

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	2	100.0%	7A52A

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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	DYRK1A	DYR1A_HUMAN	7A52A	Q13627	148	479	763.0	QYB:60501	Type1	Inactive	DFGin	7.317	14.879	BLAminus	-123.16, 170.09	65.81, 84.07	-98.75, 23.74	289.83, 75.25	-64.25, -28.4	in-in	in	8.518	Saltbr-in	2.706	HRD-in	-61.91, -47.73	72.05, 4.02	in-in-out	SNCiio	in-out	ActLoopNT-in	2.84	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_iiii	APE10-dihe-na	-134.5, 160.85	APE9-dihe-na	74.97, 147.38	APE8-dihe-in	-70.98, 136.41	APE8-rot-out	187.37	APE67-dihe-in	-56.3, -29.72	-45.33, -55.66	APE12-dist-in	12.302	APE11-dist-in	10.999	APE10-dist-in	7.285	APE9-dist-in	3.099	None	PTR321	PTR321	XRAY	2.1	0.167	0.206	A	355	329	3	0	0	0	[[159, 479]]	1.0	7a52	CMGC_DYRK1A_HUMAN	CMGC	7.9e-91	310.3	1	301	301	306	307	308	310	312	188	203	207	284	286	285	287	343	331	326	325	324	323	322	321	320	239	Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CMGC	DYRK1A	DYR1A_HUMAN	7A52B	Q13627	148	479	763.0	QYB:60501	Type1	Active	DFGin	7.429	14.685	BLAminus	-117.36, 166.99	75.18, 78.44	-92.53, 26.04	294.13, 77.59	-62.87, -25.68	in-in	in	8.756	Saltbr-in	2.849	HRD-in	-65.57, -49.16	78.32, 2.35	in-in-in	SNCiii	in-in	ActLoopNT-in	2.843	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-156.88, 160.75	APE9-dihe-na	80.13, 142.69	APE8-dihe-in	-66.42, 140.08	APE8-rot-in	292.67	APE67-dihe-in	-65.51, -22.87	-52.45, -45.87	APE12-dist-in	12.973	APE11-dist-in	11.27	APE10-dist-in	7.231	APE9-dist-in	3.214	None	PTR321	PTR321	XRAY	2.1	0.167	0.206	B	355	326	6	0	0	0	[[159, 479]]	1.0	7a52	CMGC_DYRK1A_HUMAN	CMGC	7.9e-91	310.3	1	301	301	306	307	308	310	312	188	203	207	284	286	285	287	343	331	326	325	324	323	322	321	320	239	Dual specificity tyrosine-phosphorylation-regulated kinase 1A

Ligand: QYB

Total number of chains: 2

Active chains: 1

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	2	100.0%	7A52A

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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	DYRK1A	DYR1A_HUMAN	7A52A	Q13627	148	479	763.0	QYB:60501	Type1	Inactive	DFGin	7.317	14.879	BLAminus	-123.16, 170.09	65.81, 84.07	-98.75, 23.74	289.83, 75.25	-64.25, -28.4	in-in	in	8.518	Saltbr-in	2.706	HRD-in	-61.91, -47.73	72.05, 4.02	in-in-out	SNCiio	in-out	ActLoopNT-in	2.84	ActLoopCT-out	nonTYR	APEdihe_aaioi	APEdist_iiii	APE10-dihe-na	-134.5, 160.85	APE9-dihe-na	74.97, 147.38	APE8-dihe-in	-70.98, 136.41	APE8-rot-out	187.37	APE67-dihe-in	-56.3, -29.72	-45.33, -55.66	APE12-dist-in	12.302	APE11-dist-in	10.999	APE10-dist-in	7.285	APE9-dist-in	3.099	None	PTR321	PTR321	XRAY	2.1	0.167	0.206	A	355	329	3	0	0	0	[[159, 479]]	1.0	7a52	Homo sapiens	CMGC_DYRK1A_HUMAN	CMGC	7.9e-91	310.3	1	301	301	306	307	308	310	312	188	203	207	284	286	285	287	343	331	326	325	324	323	322	321	320	239	Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CMGC	DYRK1A	DYR1A_HUMAN	7A52B	Q13627	148	479	763.0	QYB:60501	Type1	Active	DFGin	7.429	14.685	BLAminus	-117.36, 166.99	75.18, 78.44	-92.53, 26.04	294.13, 77.59	-62.87, -25.68	in-in	in	8.756	Saltbr-in	2.849	HRD-in	-65.57, -49.16	78.32, 2.35	in-in-in	SNCiii	in-in	ActLoopNT-in	2.843	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-156.88, 160.75	APE9-dihe-na	80.13, 142.69	APE8-dihe-in	-66.42, 140.08	APE8-rot-in	292.67	APE67-dihe-in	-65.51, -22.87	-52.45, -45.87	APE12-dist-in	12.973	APE11-dist-in	11.27	APE10-dist-in	7.231	APE9-dist-in	3.214	None	PTR321	PTR321	XRAY	2.1	0.167	0.206	B	355	326	6	0	0	0	[[159, 479]]	1.0	7a52	Homo sapiens	CMGC_DYRK1A_HUMAN	CMGC	7.9e-91	310.3	1	301	301	306	307	308	310	312	188	203	207	284	286	285	287	343	331	326	325	324	323	322	321	320	239	Dual specificity tyrosine-phosphorylation-regulated kinase 1A

Ligand: QYB

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