4ZJX

Crystal structure of the catalytic domain of botulinum neurotoxin serotype A with a Novel Cyclic Peptide Inhibitor

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

Functional Information from PDB Data

site_id	AC1
Number of Residues	5
Details	binding site for residue ZN A 501

Chain	Residue
A	HIS223
A	HIS227
A	GLU262
B	DAB197
B	ARG198

---

site_id	AC2
Number of Residues	2
Details	binding site for residue SO4 A 502

Chain	Residue
A	LYS340
A	HOH618

---

site_id	AC3
Number of Residues	6
Details	binding site for residue SO4 A 503

Chain	Residue
A	THR176
A	ASN394
A	HOH650
A	HOH704
A	ASN174
A	LEU175

---

site_id	AC4
Number of Residues	5
Details	binding site for residue SO4 A 504

Chain	Residue
A	ASN40
A	LYS41
A	TYR312
A	HOH624
A	HOH684

---

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	1
Details	Active site: {"description":"Proton acceptor","evidences":[{"source":"PROSITE-ProRule","id":"PRU10095","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"10694409","evidenceCode":"ECO:0000305"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	1
Details	Binding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU10095","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"15592454","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19351593","evidenceCode":"ECO:0000269"},{"source":"PDB","id":"1XTF","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1XTG","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2W2D","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3V0A","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3V0B","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	1
Details	Binding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU10095","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"15592454","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19351593","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"7578132","evidenceCode":"ECO:0000305"},{"source":"PDB","id":"1XTF","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1XTG","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2W2D","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3V0A","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3V0B","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	1
Details	Binding site: {"evidences":[{"source":"PubMed","id":"15592454","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"19351593","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"11700044","evidenceCode":"ECO:0000305"},{"source":"PDB","id":"1XTF","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"1XTG","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"2W2D","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3V0A","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"3V0B","evidenceCode":"ECO:0007744"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI5
Number of Residues	2
Details	Site: {"description":"Transition state stabilizer","evidences":[{"source":"PubMed","id":"11827515","evidenceCode":"ECO:0000305"}]}

Chain

Residue

Details

---