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Summary Structural details Experimental details Functional details Sequence Neighbor History Downloads

4YWY

Crystal Structure of double mutant Y115E Y117E human Glutaminyl Cyclase in complex with inhibitor PBD-150

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0016603	molecular_function	glutaminyl-peptide cyclotransferase activity
B	0016603	molecular_function	glutaminyl-peptide cyclotransferase activity
C	0016603	molecular_function	glutaminyl-peptide cyclotransferase activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	4
Details	binding site for residue ZN A 401

Chain	Residue
A	ASP159
A	GLU202
A	HIS330
A	PBD402

site_id	AC2
Number of Residues	12
Details	binding site for residue PBD A 402

Chain	Residue
A	TYR299
A	GLN304
A	PHE325
A	TRP329
A	HIS330
A	ZN401
A	HOH685
A	ASP159
A	GLU201
A	GLU202
A	TRP207
A	ASP248

site_id	AC3
Number of Residues	5
Details	binding site for residue EDO A 403

Chain	Residue
A	LEU238
A	HIS239
A	ARG313
A	GLY314
A	VAL315

site_id	AC4
Number of Residues	5
Details	binding site for residue EDO A 404

Chain	Residue
A	LYS144
A	LEU205
A	TRP207
A	HOH571
A	HOH865

site_id	AC5
Number of Residues	10
Details	binding site for residue EDO A 405

Chain	Residue
A	THR126
A	PRO129
A	HIS134
A	GLN194
A	MET223
A	HIS228
A	GLN237
A	HOH522
A	HOH526
A	HOH665

site_id	AC6
Number of Residues	3
Details	binding site for residue EDO A 406

Chain	Residue
A	LEU181
A	ASP190
A	LEU191

site_id	AC7
Number of Residues	2
Details	binding site for residue EDO A 407

Chain	Residue
A	ARG97
C	LYS182

site_id	AC8
Number of Residues	5
Details	binding site for residue EDO A 408

Chain	Residue
A	GLU105
A	ILE124
A	LEU219
A	LYS222
A	GLN237

site_id	AC9
Number of Residues	7
Details	binding site for residue EDO A 409

Chain	Residue
A	ASN259
A	PHE260
A	PHE261
A	PRO262
A	SER298
A	HOH510
A	HOH745

site_id	AD1
Number of Residues	9
Details	binding site for residue SO4 A 410

Chain	Residue
A	ARG217
A	ARG312
A	HOH535
A	HOH550
A	HOH559
A	HOH597
A	HOH664
B	ARG312
B	ARG313

site_id	AD2
Number of Residues	3
Details	binding site for residue CL A 411

Chain	Residue
A	SER323
A	PRO324
A	HOH910

site_id	AD3
Number of Residues	4
Details	binding site for residue ZN B 401

Chain	Residue
B	ASP159
B	GLU202
B	HIS330
B	PBD402

site_id	AD4
Number of Residues	12
Details	binding site for residue PBD B 402

Chain	Residue
B	ASP159
B	GLU201
B	GLU202
B	TRP207
B	ASP248
B	TYR299
B	GLN304
B	PHE325
B	TRP329
B	HIS330
B	ZN401
B	HOH559

site_id	AD5
Number of Residues	9
Details	binding site for residue EDO B 403

Chain	Residue
B	THR126
B	PRO129
B	HIS134
B	GLN194
B	HIS228
B	GLN237
B	HOH509
B	HOH526
B	HOH681

site_id	AD6
Number of Residues	4
Details	binding site for residue EDO B 404

Chain	Residue
B	GLN44
B	HOH515
B	HOH516
B	HOH617

site_id	AD7
Number of Residues	5
Details	binding site for residue EDO B 405

Chain	Residue
B	TRP207
B	TRP329
B	HIS330
B	EDO409
B	HOH564

site_id	AD8
Number of Residues	8
Details	binding site for residue EDO B 406

Chain	Residue
B	GLU76
B	TYR78
B	PHE146
B	HIS148
B	HOH520
B	HOH544
B	HOH587
B	HOH820

site_id	AD9
Number of Residues	5
Details	binding site for residue EDO B 407

Chain	Residue
B	ASN41
B	ARG266
B	HOH630
B	HOH635
B	HOH769

site_id	AE1
Number of Residues	3
Details	binding site for residue EDO B 408

Chain	Residue
B	LEU181
B	ASP190
B	LEU191

site_id	AE2
Number of Residues	4
Details	binding site for residue EDO B 409

Chain	Residue
B	LYS144
B	LEU205
B	TRP207
B	EDO405

site_id	AE3
Number of Residues	10
Details	binding site for residue SO4 B 410

Chain	Residue
A	ARG312
A	ARG313
A	HOH535
B	ARG217
B	ARG312
B	HOH555
B	HOH578
B	HOH586
B	HOH604
B	HOH737

site_id	AE4
Number of Residues	5
Details	binding site for residue SO4 B 411

Chain	Residue
B	LEU238
B	HIS239
B	ARG313
B	GLY314
B	VAL315

site_id	AE5
Number of Residues	4
Details	binding site for residue ZN C 401

Chain	Residue
C	ASP159
C	GLU202
C	HIS330
C	PBD402

site_id	AE6
Number of Residues	11
Details	binding site for residue PBD C 402

Chain	Residue
C	ASP159
C	GLU201
C	GLU202
C	TRP207
C	ASP248
C	TYR299
C	GLN304
C	PHE325
C	HIS330
C	ZN401
C	HOH704

site_id	AE7
Number of Residues	9
Details	binding site for residue EDO C 403

Chain	Residue
C	THR126
C	PRO129
C	HIS134
C	GLN194
C	HIS228
C	GLN237
C	HOH592
C	HOH615
C	HOH640

site_id	AE8
Number of Residues	5
Details	binding site for residue EDO C 404

Chain	Residue
B	HOH609
C	ASN41
C	ASN263
C	ARG266
C	HOH608

site_id	AE9
Number of Residues	3
Details	binding site for residue EDO C 405

Chain	Residue
C	LEU181
C	ASP190
C	LEU191

site_id	AF1
Number of Residues	5
Details	binding site for residue EDO C 406

Chain	Residue
C	ALA52
C	GLN55
C	ILE56
C	LYS177
C	LEU361

site_id	AF2
Number of Residues	5
Details	binding site for residue EDO C 407

Chain	Residue
C	LEU238
C	HIS239
C	ARG313
C	GLY314
C	VAL315

site_id	AF3
Number of Residues	10
Details	binding site for residue EDO C 408

Chain	Residue
C	TYR78
C	PRO79
C	ASP142
C	SER143
C	LYS144
C	TYR145
C	GLU202
C	ALA203
C	PHE204
C	HOH584

site_id	AF4
Number of Residues	9
Details	binding site for residue SO4 C 409

Chain	Residue
C	ARG217
C	ARG312
C	ARG312
C	ARG313
C	HOH516
C	HOH553
C	HOH566
C	HOH642
C	HOH756

site_id	AF5
Number of Residues	6
Details	binding site for residue SO4 C 410

Chain	Residue
C	HIS206
C	TRP207
C	HOH505
C	HOH507
C	HOH622
C	HOH760

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	6
Details	ACT_SITE: Proton acceptor => ECO:0000269\|PubMed:18072935

Chain	Residue	Details
A	GLU201
A	ASP248
B	GLU201
B	ASP248
C	GLU201
C	ASP248

site_id	SWS_FT_FI2
Number of Residues	9
Details	BINDING: BINDING => ECO:0000269\|PubMed:16135565, ECO:0000269\|PubMed:18072935, ECO:0000269\|PubMed:21288892, ECO:0000269\|PubMed:21671571, ECO:0007744\|PDB:2AFM, ECO:0007744\|PDB:2AFO, ECO:0007744\|PDB:2AFS, ECO:0007744\|PDB:2AFU, ECO:0007744\|PDB:2AFW, ECO:0007744\|PDB:2AFX, ECO:0007744\|PDB:2AFZ, ECO:0007744\|PDB:2ZED, ECO:0007744\|PDB:2ZEE, ECO:0007744\|PDB:2ZEF, ECO:0007744\|PDB:2ZEG, ECO:0007744\|PDB:2ZEH, ECO:0007744\|PDB:2ZEL, ECO:0007744\|PDB:2ZEM, ECO:0007744\|PDB:2ZEN, ECO:0007744\|PDB:2ZEO, ECO:0007744\|PDB:2ZEP, ECO:0007744\|PDB:3PBB, ECO:0007744\|PDB:3PBE, ECO:0007744\|PDB:3SI0, ECO:0007744\|PDB:4YU9, ECO:0007744\|PDB:4YWY

Chain	Residue	Details
A	ASP159
A	GLU202
A	HIS330
B	ASP159
B	GLU202
B	HIS330
C	ASP159
C	GLU202
C	HIS330

site_id	SWS_FT_FI3
Number of Residues	3
Details	CARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000269\|PubMed:21671571

Chain	Residue	Details
A	ASN49
B	ASN49
C	ASN49

site_id	SWS_FT_FI4
Number of Residues	3
Details	CARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000255

Chain	Residue	Details
A	ASN296
B	ASN296
C	ASN296

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PDB entries from 2024-07-10

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