4ELC

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

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
A	LMR504

---

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

Chain	Residue
A	PHE194
A	ARG363
A	ASP370
A	LMR504
A	HOH752

---

site_id	AC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE IMD A 503

Chain	Residue
A	ARG363
A	TYR366
A	ASN368
A	ASP370
A	LMR504

---

site_id	AC4
Number of Residues	12
Details	BINDING SITE FOR RESIDUE LMR A 504

Chain	Residue
A	PHE163
A	0QL165
A	HIS223
A	GLU224
A	HIS227
A	GLU262
A	ARG363
A	TYR366
A	ZN501
A	IMD502
A	IMD503
A	HOH709

---

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

Chain	Residue
A	SER167
A	HIS170
A	ASN174
A	LEU175
A	THR176
A	ARG177

---

site_id	AC6
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 A 506

Chain	Residue
A	GLU198
A	SER199
A	LEU200
A	LYS340
A	HOH736
A	HOH1011

---

site_id	AC7
Number of Residues	10
Details	BINDING SITE FOR RESIDUE SO4 A 507

Chain	Residue
A	ASN40
A	LYS41
A	THR80
A	ASP81
A	ASN82
A	TYR312
A	HOH608
A	HOH648
A	HOH661
A	HOH1054

---

site_id	AC8
Number of Residues	4
Details	BINDING SITE FOR RESIDUE MPD A 508

Chain	Residue
A	LYS272
A	LYS415
A	ASN418
A	HOH1084

---

site_id	AC9
Number of Residues	6
Details	BINDING SITE FOR RESIDUE MPD A 509

Chain	Residue
A	ALA399
A	ASN400
A	PHE401
A	HOH690
A	HOH778
A	HOH827

---

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

Chain	Residue
A	LYS375
A	MET411
A	ASN412
A	PHE413
A	THR414

---

site_id	BC2
Number of Residues	5
Details	BINDING SITE FOR RESIDUE DMS A 511

Chain	Residue
A	ASN238
A	PHE282
A	TYR285
A	TYR286
A	HOH859

---

site_id	BC3
Number of Residues	5
Details	BINDING SITE FOR RESIDUE LI A 512

Chain	Residue
A	ASN410
A	PHE413
A	HOH805
A	HOH872
A	HOH985

---

site_id	BC4
Number of Residues	6
Details	BINDING SITE FOR RESIDUE LI A 513

Chain	Residue
A	ASP74
A	THR76
A	GLU83
A	HOH921
A	HOH924
A	HOH940

---

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

Chain	Residue
A	THR385
A	ASP388
A	HOH783
A	HOH829

---

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

---