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	Active site: {"description":"Proton acceptor","evidences":[{"source":"PubMed","id":"18072935","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	9
Details	Binding site: {"evidences":[{"source":"PubMed","id":"16135565","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"18072935","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"21288892","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"21671571","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"2AFM","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2AFO","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2AFS","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2AFU","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2AFW","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2AFX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2AFZ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2ZED","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2ZEE","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2ZEF","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2ZEG","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2ZEH","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2ZEL","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2ZEM","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2ZEN","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2ZEO","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2ZEP","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3PBB","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3PBE","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3SI0","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4YU9","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"4YWY","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	3
Details	Glycosylation: {"description":"N-linked (GlcNAc...) asparagine","evidences":[{"source":"PubMed","id":"21671571","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	3
Details	Glycosylation: {"description":"N-linked (GlcNAc...) asparagine","evidences":[{"evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---