4EJ5

Crystal structure of the catalytic domain of botulinum neurotoxin BoNT/A wild-type

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
A	HOH935
A	HOH944

---

site_id	AC2
Number of Residues	5
Details	BINDING SITE FOR RESIDUE EDO A 502

Chain	Residue
A	TYR286
A	ASN238
A	ARG241
A	PHE282
A	TYR285

---

site_id	AC3
Number of Residues	7
Details	BINDING SITE FOR RESIDUE EDO A 503

Chain	Residue
A	ASN174
A	LEU175
A	THR176
A	ARG177
A	ASN394
A	HOH617
A	HOH978

---

site_id	AC4
Number of Residues	5
Details	BINDING SITE FOR RESIDUE EDO A 504

Chain	Residue
A	LYS375
A	ASN412
A	PHE413
A	THR414
A	HOH778

---

site_id	AC5
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 A 505

Chain	Residue
A	GLU198
A	SER199
A	LEU200
A	HOH708
A	HOH757
A	HOH758

---

site_id	AC6
Number of Residues	5
Details	BINDING SITE FOR RESIDUE IMD A 506

Chain	Residue
A	ALA210
A	LYS415
A	ASN418
A	HOH693
A	HOH860

---

site_id	AC7
Number of Residues	7
Details	BINDING SITE FOR RESIDUE CO3 A 507

Chain	Residue
A	ARG363
A	ASP370
A	HOH834
A	HOH923
A	HOH934
A	HOH940
A	HOH941

---

site_id	AC8
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GOL A 508

Chain	Residue
A	ALA65
A	LYS66
A	GLN67
A	HOH956
A	HOH957

---

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

---