4KUF

Crystal structure of the catalytic domain of botulinum neurotoxin BoNT/A C134 mutant with MTSEA modified Cys-165 causing stretch disorder

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	HOH829
A	HOH894

---

site_id	AC2
Number of Residues	4
Details	BINDING SITE FOR RESIDUE DMS A 502

Chain	Residue
A	HIS39
A	THR109
A	VAL112
A	HOH671

---

site_id	AC3
Number of Residues	3
Details	BINDING SITE FOR RESIDUE DMS A 503

Chain	Residue
A	ASN238
A	TYR285
A	TYR286

---

site_id	AC4
Number of Residues	4
Details	BINDING SITE FOR RESIDUE DMS A 504

Chain	Residue
A	MET411
A	ASN412
A	THR414
A	HOH901

---

site_id	AC5
Number of Residues	3
Details	BINDING SITE FOR RESIDUE DMS A 505

Chain	Residue
A	LEU200
A	LYS340
A	HOH855

---

site_id	AC6
Number of Residues	9
Details	BINDING SITE FOR RESIDUE LMR A 506

Chain	Residue
A	ARG97
A	SER100
A	PHE357
A	LYS359
A	ILE386
A	TYR387
A	HOH831
A	HOH844
A	HOH846

---

site_id	AC7
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GOL A 507

Chain	Residue
A	HIS0
A	TYR99
A	SER100
A	ASP102
A	ARG105

---

site_id	AC8
Number of Residues	3
Details	BINDING SITE FOR RESIDUE EDO A 508

Chain	Residue
A	ASP339
A	EDO511
A	HOH881

---

site_id	AC9
Number of Residues	2
Details	BINDING SITE FOR RESIDUE EDO A 509

Chain	Residue
A	SER110
A	HOH909

---

site_id	BC1
Number of Residues	5
Details	BINDING SITE FOR RESIDUE EDO A 510

Chain	Residue
A	PRO156
A	ILE160
A	PHE188
A	SER189
A	HOH843

---

site_id	BC2
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO A 511

Chain	Residue
A	ASP339
A	ASN400
A	ASN402
A	EDO508

---

site_id	BC3
Number of Residues	1
Details	BINDING SITE FOR RESIDUE EDO A 512

Chain	Residue
A	GLN139

---

site_id	BC4
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO A 513

Chain	Residue
A	0QL165
A	ASN368
A	ASP370
A	PHE423

---

site_id	BC5
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO A 514

Chain	Residue
A	PRO140
A	ASP141
A	EDO515
A	HOH906

---

site_id	BC6
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO A 515

Chain	Residue
A	LEU416
A	EDO514
A	HOH722
A	HOH775

---

site_id	BC7
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO A 516

Chain	Residue
A	THR80
A	ASP81
A	HOH671
A	HOH790

---

site_id	BC8
Number of Residues	6
Details	BINDING SITE FOR RESIDUE NA A 517

Chain	Residue
A	PHE266
A	ASP352
A	VAL355
A	ASN362
A	ARG363
A	HOH696

---

site_id	BC9
Number of Residues	5
Details	BINDING SITE FOR RESIDUE NA A 518

Chain	Residue
A	ASN410
A	PHE413
A	HOH622
A	HOH817
A	HOH883

---

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: {"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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