KinCore

Ligand: QYZ

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%	7A53A

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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	7A53A	Q13627	148	481	763.0	QYZ:60501	Type1	Active	DFGin	6.956	14.876	BLAminus	-124.21, 176.82	60.68, 75.14	-93.92, 34.06	288.73, 77.63	-73.67, -23.0	in-in	in	8.892	Saltbr-in	2.46	HRD-in	-59.2, -53.12	79.89, -5.25	in-in-in	SNCiii	in-in	ActLoopNT-in	2.931	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-140.62, 170.93	APE9-dihe-na	78.31, 140.71	APE8-dihe-in	-58.15, 138.28	APE8-rot-in	298.09	APE67-dihe-in	-53.16, -31.74	-53.07, -51.87	APE12-dist-in	12.976	APE11-dist-in	10.873	APE10-dist-in	6.772	APE9-dist-in	3.148	None	PTR321	PTR321	XRAY	2.2	0.221	0.277	A	359	329	5	0	0	0	[[159, 479]]	1.0	7a53	CMGC_DYRK1A_HUMAN	CMGC	8.2e-91	310.2	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	7A53B	Q13627	148	481	763.0	QYZ:60501	Type1	Active	DFGin	6.959	14.912	BLAminus	-126.16, 176.02	60.73, 71.28	-92.14, 32.04	282.75, 96.35	-75.78, -25.86	in-in	in	8.559	Saltbr-in	2.618	HRD-in	-58.54, -51.47	78.72, -0.57	in-in-in	SNCiii	in-in	ActLoopNT-in	2.966	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-138.26, 164.66	APE9-dihe-na	73.43, 144.67	APE8-dihe-in	-58.03, 137.93	APE8-rot-in	308.72	APE67-dihe-in	-53.34, -33.44	-52.19, -50.33	APE12-dist-in	13.334	APE11-dist-in	11.167	APE10-dist-in	7.421	APE9-dist-in	2.938	None	PTR321	PTR321	XRAY	2.2	0.221	0.277	B	359	328	6	0	0	0	[[159, 479]]	1.0	7a53	CMGC_DYRK1A_HUMAN	CMGC	8.2e-91	310.2	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: QYZ

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%	7A53A

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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	7A53A	Q13627	148	481	763.0	QYZ:60501	Type1	Active	DFGin	6.956	14.876	BLAminus	-124.21, 176.82	60.68, 75.14	-93.92, 34.06	288.73, 77.63	-73.67, -23.0	in-in	in	8.892	Saltbr-in	2.46	HRD-in	-59.2, -53.12	79.89, -5.25	in-in-in	SNCiii	in-in	ActLoopNT-in	2.931	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-140.62, 170.93	APE9-dihe-na	78.31, 140.71	APE8-dihe-in	-58.15, 138.28	APE8-rot-in	298.09	APE67-dihe-in	-53.16, -31.74	-53.07, -51.87	APE12-dist-in	12.976	APE11-dist-in	10.873	APE10-dist-in	6.772	APE9-dist-in	3.148	None	PTR321	PTR321	XRAY	2.2	0.221	0.277	A	359	329	5	0	0	0	[[159, 479]]	1.0	7a53	Homo sapiens	CMGC_DYRK1A_HUMAN	CMGC	8.2e-91	310.2	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	7A53B	Q13627	148	481	763.0	QYZ:60501	Type1	Active	DFGin	6.959	14.912	BLAminus	-126.16, 176.02	60.73, 71.28	-92.14, 32.04	282.75, 96.35	-75.78, -25.86	in-in	in	8.559	Saltbr-in	2.618	HRD-in	-58.54, -51.47	78.72, -0.57	in-in-in	SNCiii	in-in	ActLoopNT-in	2.966	ActLoopCT-in	nonTYR	APEdihe_aaiii	APEdist_iiii	APE10-dihe-na	-138.26, 164.66	APE9-dihe-na	73.43, 144.67	APE8-dihe-in	-58.03, 137.93	APE8-rot-in	308.72	APE67-dihe-in	-53.34, -33.44	-52.19, -50.33	APE12-dist-in	13.334	APE11-dist-in	11.167	APE10-dist-in	7.421	APE9-dist-in	2.938	None	PTR321	PTR321	XRAY	2.2	0.221	0.277	B	359	328	6	0	0	0	[[159, 479]]	1.0	7a53	Homo sapiens	CMGC_DYRK1A_HUMAN	CMGC	8.2e-91	310.2	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: QYZ

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