3C8A

Crystal structure of the catalytic domain of botulinum neurotoxin serotype A with inhibitory peptide RRGL

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	4
Details	BINDING SITE FOR RESIDUE ZN A 450

Chain	Residue
A	HIS223
A	HIS227
A	GLU262
B	ARG500

---

site_id	AC2
Number of Residues	3
Details	BINDING SITE FOR RESIDUE SO4 A 451

Chain	Residue
A	LYS340
A	HOH585
A	HOH701

---

site_id	AC3
Number of Residues	7
Details	BINDING SITE FOR RESIDUE SO4 A 452

Chain	Residue
A	THR176
A	ASN394
A	HOH484
A	HOH599
A	HOH702
A	ASN174
A	LEU175

---

site_id	AC4
Number of Residues	4
Details	BINDING SITE FOR RESIDUE SO4 A 453

Chain	Residue
A	ARG231
A	HOH522
A	HOH564
B	ARG500

---

site_id	AC5
Number of Residues	22
Details	BINDING SITE FOR CHAIN B OF INHIBITOR PEPTIDE RRGL

Chain	Residue
A	PHE163
A	GLU164
A	PHE194
A	THR215
A	HIS223
A	GLU224
A	HIS227
A	LEU256
A	GLU262
A	ARG363
A	TYR366
A	ASN368
A	PHE369
A	ASP370
A	PHE423
A	ZN450
A	SO4453
A	HOH463
A	HOH568
A	HOH624
A	HOH841
B	HOH115

---

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

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Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	1
Details	Active site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU10095","evidenceCode":"ECO:0000255"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	2
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	1
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

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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

---