1GZF

Structure of the Clostridium botulinum C3 exoenzyme (wild-type) in complex with NAD

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0005576	cellular_component	extracellular region
A	0016757	molecular_function	glycosyltransferase activity
A	0016763	molecular_function	pentosyltransferase activity
A	0016779	molecular_function	nucleotidyltransferase activity
A	1990404	molecular_function	NAD+-protein ADP-ribosyltransferase activity
B	0005576	cellular_component	extracellular region
B	0016757	molecular_function	glycosyltransferase activity
B	0016763	molecular_function	pentosyltransferase activity
B	0016779	molecular_function	nucleotidyltransferase activity
B	1990404	molecular_function	NAD+-protein ADP-ribosyltransferase activity
C	0005576	cellular_component	extracellular region
C	0016757	molecular_function	glycosyltransferase activity
C	0016763	molecular_function	pentosyltransferase activity
C	0016779	molecular_function	nucleotidyltransferase activity
C	1990404	molecular_function	NAD+-protein ADP-ribosyltransferase activity
D	0005576	cellular_component	extracellular region
D	0016757	molecular_function	glycosyltransferase activity
D	0016763	molecular_function	pentosyltransferase activity
D	0016779	molecular_function	nucleotidyltransferase activity
D	1990404	molecular_function	NAD+-protein ADP-ribosyltransferase activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	9
Details	BINDING SITE FOR RESIDUE SO4 A1249

Chain	Residue
A	LYS56
A	ASP204
A	ALA210
A	GLY211
A	HOH2133
A	HOH2166
A	HOH2167
A	HOH2168
C	LYS251

---

site_id	AC2
Number of Residues	6
Details	BINDING SITE FOR RESIDUE SO4 B1253

Chain	Residue
B	ALA41
B	SER43
B	GLU48
B	THR50
B	LYS191
B	HOH2005

---

site_id	AC3
Number of Residues	20
Details	BINDING SITE FOR RESIDUE NAD A1248

Chain	Residue
A	THR80
A	ASN87
A	ARG91
A	ARG128
A	GLY129
A	ASP130
A	ASP131
A	ALA133
A	ARG167
A	GLU169
A	THR175
A	SER176
A	PHE183
A	ARG186
A	GLN212
A	GLU214
A	HOH2160
A	HOH2161
A	HOH2164
A	HOH2165

---

site_id	AC4
Number of Residues	17
Details	BINDING SITE FOR RESIDUE NAD B1252

Chain	Residue
B	ASN87
B	ARG91
B	ARG128
B	GLY129
B	ASP130
B	ASP131
B	ALA133
B	ARG167
B	GLU169
B	SER174
B	PHE183
B	ARG186
B	PHE209
B	GLY211
B	HOH2098
B	HOH2124
B	HOH2125

---

site_id	AC5
Number of Residues	13
Details	BINDING SITE FOR RESIDUE NIR C1252

Chain	Residue
C	ALA83
C	ARG128
C	GLY129
C	SER174
C	THR175
C	SER176
C	PHE183
C	GLY211
C	GLU214
C	ADP1253
C	HOH2033
C	HOH2087
C	HOH2113

---

site_id	AC6
Number of Residues	13
Details	BINDING SITE FOR RESIDUE ADP C1253

Chain	Residue
C	SER84
C	ASN87
C	ARG91
C	ARG128
C	ASP130
C	ASP131
C	ALA133
C	ARG167
C	GLU169
C	ARG186
C	NIR1252
C	HOH2138
C	HOH2139

---

site_id	AC7
Number of Residues	7
Details	BINDING SITE FOR RESIDUE ADP D1247

Chain	Residue
D	ARG128
D	ASP130
D	ASP131
D	ALA133
D	ARG167
D	GLU169
D	ARG186

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	12
Details	ACT_SITE: ACT_SITE => ECO:0000255|PROSITE-ProRule:PRU01340

Chain	Residue	Details
A	ARG128
D	ARG128
D	SER174
D	GLU214
A	SER174
A	GLU214
B	ARG128
B	SER174
B	GLU214
C	ARG128
C	SER174
C	GLU214

---

site_id	SWS_FT_FI2
Number of Residues	28
Details	BINDING: BINDING => ECO:0000269|PubMed:12029083, ECO:0000269|PubMed:16177825

Chain	Residue	Details
A	THR80
B	ARG91
B	ARG128
B	ARG167
B	PHE183
B	GLN212
C	THR80
C	ASN87
C	ARG91
C	ARG128
C	ARG167
A	ASN87
C	PHE183
C	GLN212
D	THR80
D	ASN87
D	ARG91
D	ARG128
D	ARG167
D	PHE183
D	GLN212
A	ARG91
A	ARG128
A	ARG167
A	PHE183
A	GLN212
B	THR80
B	ASN87

---

site_id	SWS_FT_FI3
Number of Residues	4
Details	SITE: Transition state stabilizer

Chain	Residue	Details
A	GLU214
B	GLU214
C	GLU214
D	GLU214

---

Catalytic Information from CSA

site_id	CSA1
Number of Residues	1
Details	Annotated By Reference To The Literature 1g24

Chain	Residue	Details
A	GLU214

---

site_id	CSA2
Number of Residues	1
Details	Annotated By Reference To The Literature 1g24

Chain	Residue	Details
B	GLU214

---

site_id	CSA3
Number of Residues	1
Details	Annotated By Reference To The Literature 1g24

Chain	Residue	Details
C	GLU214

---

site_id	CSA4
Number of Residues	1
Details	Annotated By Reference To The Literature 1g24

Chain	Residue	Details
D	GLU214

---

site_id	MCSA1
Number of Residues	2
Details	M-CSA 824

Chain	Residue	Details
A	SER174	electrostatic stabiliser, polar interaction
A	GLU214	electrostatic stabiliser, polar interaction, proton acceptor, proton donor

---

site_id	MCSA2
Number of Residues	2
Details	M-CSA 824

Chain	Residue	Details
B	SER174	electrostatic stabiliser, polar interaction
B	GLU214	electrostatic stabiliser, polar interaction, proton acceptor, proton donor

---

site_id	MCSA3
Number of Residues	2
Details	M-CSA 824

Chain	Residue	Details
C	SER174	electrostatic stabiliser, polar interaction
C	GLU214	electrostatic stabiliser, polar interaction, proton acceptor, proton donor

---

site_id	MCSA4
Number of Residues	2
Details	M-CSA 824

Chain	Residue	Details
D	SER174	electrostatic stabiliser, polar interaction
D	GLU214	electrostatic stabiliser, polar interaction, proton acceptor, proton donor

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