3QW8

Crystal structure of the protease domain of Botulinum Neurotoxin Serotype A with a peptide inhibitor CRGC

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 501

Chain	Residue
A	HIS223
A	HIS227
A	GLU262
B	CYS196

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site_id	AC2
Number of Residues	2
Details	BINDING SITE FOR RESIDUE SO4 A 502

Chain	Residue
A	LYS340
A	HOH768

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site_id	AC3
Number of Residues	8
Details	BINDING SITE FOR RESIDUE SO4 A 503

Chain	Residue
A	THR176
A	ASN394
A	HOH640
A	HOH735
A	HOH821
A	GLY169
A	ASN174
A	LEU175

---

site_id	AC4
Number of Residues	2
Details	BINDING SITE FOR RESIDUE SO4 A 504

Chain	Residue
A	ASN40
A	TYR312

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site_id	AC5
Number of Residues	5
Details	BINDING SITE FOR RESIDUE NA A 505

Chain	Residue
A	GLN162
A	PHE163
A	GLU164
A	EDO506
B	CYS196

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site_id	AC6
Number of Residues	3
Details	BINDING SITE FOR RESIDUE EDO A 506

Chain	Residue
A	GLN162
A	NA505
B	CYS196

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site_id	AC7
Number of Residues	22
Details	BINDING SITE FOR CHAIN B OF INHIBITORY PEPTIDE CRGC

Chain	Residue
A	PHE163
A	GLU164
A	PHE194
A	HIS223
A	GLU224
A	HIS227
A	GLU262
A	ARG363
A	TYR366
A	ASN368
A	PHE369
A	ASP370
A	ZN501
A	NA505
A	EDO506
A	HOH619
A	HOH641
A	HOH648
A	HOH686
B	HOH301
B	HOH302
B	HOH303

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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

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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

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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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