KinCore

Ligand: XOE

Total number of chains: 1

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	1	100.0%	8UVLA

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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	ERN1	ERN1_HUMAN	8UVLA	O75460	562	964	977.0	XOE:1009	Type1.5_Front	Inactive	DFGin	4.4993	14.81	BLAminus	-137.56, -175.69	71.07, 82.79	-97.11, 15.73	276.96, 54.31	-66.64, -22.13	out-out	out	12.0688	Saltbr-out	11.2688	HRD-in	-84.52, -50.1	80.24, 0.69	out-in-out	SNCoio	in-out	ActLoopNT-in	2.7989	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_iooi	APE10-dihe-na	-65.36, -16.47	APE9-dihe-na	124.74, -153.73	APE8-dihe-in	-111.02, 130.63	APE8-rot-in	288.72	APE67-dihe-inflip	102.08, -11.75	-58.44, 133.55	APE12-dist-in	7.7205	APE11-dist-out	7.1414	APE10-dist-out	10.0972	APE9-dist-in	3.8992	None	None	None	XRAY	2.43	0.184	0.251	A	448.0	403.0	0	31	31	0	[[571, 832]]	1.0	8uvl	OTHER_ERN1_HUMAN	CAMK	3.3e-34	124.6	5.0	256.0	252.0	710	711	712	714	716	599	612	616	685	687	686	688.0	756	741	736	735	734	733	732	731	730	643	Serine/threonine-protein kinase/endoribonuclease IRE1

Ligand: XOE

Total number of chains: 1

Active chains: 0

Total number of genes: 1

Spatial label	Dihedral label	Number of Chains	Percent	Representative
DFGin	BLAminus	1	100.0%	8UVLA

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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	ERN1	ERN1_HUMAN	8UVLA	O75460	562	964	977.0	XOE:1009	Type1.5_Front	Inactive	DFGin	4.4993	14.81	BLAminus	-137.56, -175.69	71.07, 82.79	-97.11, 15.73	276.96, 54.31	-66.64, -22.13	out-out	out	12.0688	Saltbr-out	11.2688	HRD-in	-84.52, -50.1	80.24, 0.69	out-in-out	SNCoio	in-out	ActLoopNT-in	2.7989	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_iooi	APE10-dihe-na	-65.36, -16.47	APE9-dihe-na	124.74, -153.73	APE8-dihe-in	-111.02, 130.63	APE8-rot-in	288.72	APE67-dihe-inflip	102.08, -11.75	-58.44, 133.55	APE12-dist-in	7.7205	APE11-dist-out	7.1414	APE10-dist-out	10.0972	APE9-dist-in	3.8992	None	None	None	XRAY	2.43	0.184	0.251	A	448.0	403.0	0	31	31	0	[[571, 832]]	1.0	8uvl	Homo sapiens	OTHER_ERN1_HUMAN	CAMK	3.3e-34	124.6	5.0	256.0	252.0	710	711	712	714	716	599	612	616	685	687	686	688.0	756	741	736	735	734	733	732	731	730	643	Serine/threonine-protein kinase/endoribonuclease IRE1

Ligand: XOE

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