3C8B

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

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

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site_id	AC2
Number of Residues	2
Details	BINDING SITE FOR RESIDUE SO4 A 451

Chain	Residue
A	LYS340
A	HOH584

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

Chain	Residue
A	ASN394
A	HOH484
A	HOH598
A	HOH675
A	ASN174
A	LEU175
A	THR176

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site_id	AC4
Number of Residues	5
Details	BINDING SITE FOR RESIDUE SO4 A 453

Chain	Residue
A	ARG231
A	HOH514
A	HOH552
A	HOH788
B	ARG500

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site_id	AC5
Number of Residues	24
Details	BINDING SITE FOR CHAIN B OF INHIBITOR PEPTIDE RRGI

Chain	Residue
A	VAL70
A	ILE161
A	PHE163
A	GLU164
A	PHE194
A	HIS223
A	GLU224
A	HIS227
A	TYR251
A	LEU256
A	GLU262
A	ARG363
A	TYR366
A	ASN368
A	PHE369
A	ASP370
A	PHE423
A	ZN450
A	SO4453
A	HOH471
A	HOH537
A	HOH637
A	HOH823
B	HOH105

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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	ACT_SITE: ACT_SITE => ECO:0000255|PROSITE-ProRule:PRU10095

Chain	Residue	Details
A	GLU224

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site_id	SWS_FT_FI2
Number of Residues	2
Details	BINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU10095, ECO:0000269|PubMed:17173035, ECO:0000305|PubMed:9783750, ECO:0007744|PDB:2NYY, ECO:0007744|PDB:2NZ9, ECO:0007744|PDB:3BTA, ECO:0007744|PDB:3QIX, ECO:0007744|PDB:3QIY, ECO:0007744|PDB:3QIZ, ECO:0007744|PDB:3QJ0

Chain	Residue	Details
A	HIS223
A	HIS227

---

site_id	SWS_FT_FI3
Number of Residues	1
Details	BINDING: BINDING => ECO:0000255|PROSITE-ProRule:PRU10095, ECO:0000269|PubMed:17173035, ECO:0007744|PDB:2NYY, ECO:0007744|PDB:2NZ9, ECO:0007744|PDB:3BTA, ECO:0007744|PDB:3QIX, ECO:0007744|PDB:3QIY, ECO:0007744|PDB:3QIZ, ECO:0007744|PDB:3QJ0

Chain	Residue	Details
A	GLU262

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site_id	SWS_FT_FI4
Number of Residues	2
Details	SITE: Transition state stabilizer => ECO:0000305|PubMed:11827515

Chain	Residue	Details
A	ARG363
A	TYR366

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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

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