2W2D

Crystal Structure of a Catalytically Active, Non-toxic Endopeptidase Derivative of Clostridium botulinum Toxin A

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0004222	molecular_function	metalloendopeptidase activity
A	0006508	biological_process	proteolysis
A	0008270	molecular_function	zinc ion binding
B	0008320	molecular_function	protein transmembrane transporter activity
C	0004222	molecular_function	metalloendopeptidase activity
C	0006508	biological_process	proteolysis
C	0008270	molecular_function	zinc ion binding
D	0008320	molecular_function	protein transmembrane transporter activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 A 1433

Chain	Residue
A	LEU173
A	ASN174
A	ASN178
A	LYS289

---

site_id	AC2
Number of Residues	5
Details	BINDING SITE FOR RESIDUE ZN A 1434

Chain	Residue
A	HIS223
A	HIS227
A	GLU262
A	HOH2108
A	HOH2109

---

site_id	AC3
Number of Residues	2
Details	BINDING SITE FOR RESIDUE CL A 1435

Chain	Residue
A	GLU-3
A	ILE386

---

site_id	AC4
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GOL A 1436

Chain	Residue
A	PRO13
A	VAL14
A	TYR21
A	LYS34
A	HOH2110

---

site_id	AC5
Number of Residues	7
Details	BINDING SITE FOR RESIDUE GOL A 1437

Chain	Residue
A	LYS23
A	ASN136
A	GLY142
A	TYR144
B	SER522
B	GLN609
B	TYR612

---

site_id	AC6
Number of Residues	3
Details	BINDING SITE FOR RESIDUE GOL A 1438

Chain	Residue
A	ASN15
C	TYR21
C	PRO32

---

site_id	AC7
Number of Residues	1
Details	BINDING SITE FOR RESIDUE CL A 1439

Chain	Residue
A	ASN377

---

site_id	AC8
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 B 1872

Chain	Residue
B	ILE831
B	GLN833
B	VAL834
B	ASP835
D	TYR824
D	ARG827

---

site_id	AC9
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GOL B 1873

Chain	Residue
A	LEU277
B	THR472
B	ASN473
B	ASP474
B	GLU708

---

site_id	BC1
Number of Residues	3
Details	BINDING SITE FOR RESIDUE GOL B 1874

Chain	Residue
B	ASN519
B	THR615
B	ASP616

---

site_id	BC2
Number of Residues	3
Details	BINDING SITE FOR RESIDUE ACT C 1435

Chain	Residue
C	LEU322
C	HOH2117
D	THR505

---

site_id	BC3
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 C 1436

Chain	Residue
A	ASN394
C	TYR99
C	ARG105
D	PHE508

---

site_id	BC4
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 C 1437

Chain	Residue
C	LEU173
C	ASN174
C	ASN178
C	LYS289

---

site_id	BC5
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ZN C 1438

Chain	Residue
C	HIS223
C	HIS227
C	GLU262
C	HOH2118

---

site_id	BC6
Number of Residues	2
Details	BINDING SITE FOR RESIDUE CL D 1872

Chain	Residue
D	GLY832
D	HOH2027

---

Functional Information from PROSITE/UniProt

site_id	PS00142
Number of Residues	10
Details	ZINC_PROTEASE Neutral zinc metallopeptidases, zinc-binding region signature. TLAHELIHAG

Chain	Residue	Details
A	THR220-GLY229

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	2
Details	Active site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU10095","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	4
Details	Binding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU10095","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"17173035","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"9783750","evidenceCode":"ECO:0000305"},{"source":"PDB","id":"2NYY","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2NZ9","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3BTA","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3QIX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3QIY","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3QIZ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3QJ0","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	2
Details	Binding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU10095","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"17173035","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"2NYY","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2NZ9","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3BTA","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3QIX","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3QIY","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3QIZ","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3QJ0","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	60
Details	Transmembrane: {"description":"Helical","evidences":[{"evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI5
Number of Residues	423
Details	Region: {"description":"Translocation domain (TD)","evidences":[{"source":"PubMed","id":"17173035","evidenceCode":"ECO:0000305"},{"source":"PubMed","id":"9783750","evidenceCode":"ECO:0000305"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI6
Number of Residues	106
Details	Region: {"description":"Belt","evidences":[{"source":"UniProtKB","id":"P0DPI0","evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

---

Catalytic Information from CSA

site_id	CSA1
Number of Residues	3
Details	Annotated By Reference To The Literature 1i1e

Chain	Residue	Details
A	GLU262
A	TYR366
A	ARG363

---

site_id	CSA2
Number of Residues	3
Details	Annotated By Reference To The Literature 1i1e

Chain	Residue	Details
C	GLU262
C	TYR366
C	ARG363

---