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

---

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

Chain	Residue
A	LYS340
A	HOH768

---

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

---

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

---

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

Chain	Residue
A	GLN162
A	NA505
B	CYS196

---

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

---

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

Chain	Residue	Details
A	GLU224

---

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

---

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

---