KinCore

Ligand: 3E4

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%	4U6RA

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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	4U6RA	O75460	561	963	977.0	3E4:1001	Type1.5_Back	Inactive	DFGin	7.0472	14.4094	BLAminus	-137.98, -174.58	66.91, 71.23	-95.79, 12.94	302.54, 101.22	-59.26, -23.05	out-out	out	10.6736	Saltbr-out	5.9737	HRD-in	-69.95, -43.6	74.35, -6.96	out-in-out	SNCoio	in-out	ActLoopNT-in	2.9933	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_iioi	APE10-dihe-na	-85.62, 70.84	APE9-dihe-na	123.49, -154.22	APE8-dihe-in	-117.41, 132.07	APE8-rot-in	301.36	APE67-dihe-inflip	102.11, -11.56	-49.68, 126.85	APE12-dist-in	11.0112	APE11-dist-in	10.2731	APE10-dist-out	8.4302	APE9-dist-in	3.4361	None	None	None	XRAY	2.5	0.204	0.246	A	455.0	403.0	0	31	31	0	[[571, 832]]	1.0	4u6r	OTHER_ERN1_HUMAN	CAMK	3.9e-35	127.7	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: 3E4

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%	4U6RA

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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	4U6RA	O75460	561	963	977.0	3E4:1001	Type1.5_Back	Inactive	DFGin	7.0472	14.4094	BLAminus	-137.98, -174.58	66.91, 71.23	-95.79, 12.94	302.54, 101.22	-59.26, -23.05	out-out	out	10.6736	Saltbr-out	5.9737	HRD-in	-69.95, -43.6	74.35, -6.96	out-in-out	SNCoio	in-out	ActLoopNT-in	2.9933	ActLoopCT-out	nonTYR	APEdihe_aaiii	APEdist_iioi	APE10-dihe-na	-85.62, 70.84	APE9-dihe-na	123.49, -154.22	APE8-dihe-in	-117.41, 132.07	APE8-rot-in	301.36	APE67-dihe-inflip	102.11, -11.56	-49.68, 126.85	APE12-dist-in	11.0112	APE11-dist-in	10.2731	APE10-dist-out	8.4302	APE9-dist-in	3.4361	None	None	None	XRAY	2.5	0.204	0.246	A	455.0	403.0	0	31	31	0	[[571, 832]]	1.0	4u6r	Homo sapiens	OTHER_ERN1_HUMAN	CAMK	3.9e-35	127.7	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: 3E4

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