4BVH

CRYSTAL STRUCTURE OF HUMAN SIRT3 IN COMPLEX WITH THE INHIBITOR EX-527 AND 2'-O-ACETYL-ADP-RIBOSE

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0017136	molecular_function	histone deacetylase activity, NAD-dependent
A	0051287	molecular_function	NAD binding
A	0070403	molecular_function	NAD+ binding
B	0017136	molecular_function	histone deacetylase activity, NAD-dependent
B	0051287	molecular_function	NAD binding
B	0070403	molecular_function	NAD+ binding
C	0017136	molecular_function	histone deacetylase activity, NAD-dependent
C	0051287	molecular_function	NAD binding
C	0070403	molecular_function	NAD+ binding

Functional Information from PDB Data

site_id	AC1
Number of Residues	13
Details	BINDING SITE FOR RESIDUE OCZ A 1393

Chain	Residue
A	PRO155
A	PHE293
A	OAD1394
A	HOH2018
A	HOH2019
A	PHE157
A	PHE180
A	GLN228
A	ASN229
A	ILE230
A	ASP231
A	HIS248
A	ILE291

---

site_id	AC2
Number of Residues	24
Details	BINDING SITE FOR RESIDUE OAD A 1394

Chain	Residue
A	GLY145
A	ALA146
A	GLY147
A	THR150
A	ASP156
A	PHE157
A	ARG158
A	TYR165
A	PHE180
A	GLN228
A	HIS248
A	PHE294
A	GLY319
A	THR320
A	SER321
A	VAL324
A	ASN344
A	ARG345
A	GLY364
A	ASP365
A	VAL366
A	OCZ1393
A	HOH2018
A	HOH2105

---

site_id	AC3
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ZN A 1395

Chain	Residue
A	CYS256
A	CYS259
A	CYS280
A	CYS283

---

site_id	AC4
Number of Residues	3
Details	BINDING SITE FOR RESIDUE NA A 1396

Chain	Residue
A	ASP172
A	HIS187
C	HIS354

---

site_id	AC5
Number of Residues	2
Details	BINDING SITE FOR RESIDUE CL A 1397

Chain	Residue
A	GLN138
A	LEU222

---

site_id	AC6
Number of Residues	11
Details	BINDING SITE FOR RESIDUE OCZ B 1392

Chain	Residue
B	PHE157
B	PHE180
B	GLN228
B	ASN229
B	ILE230
B	ASP231
B	HIS248
B	ILE291
B	AR61393
B	HOH2010
B	HOH2011

---

site_id	AC7
Number of Residues	23
Details	BINDING SITE FOR RESIDUE AR6 B 1393

Chain	Residue
B	GLY145
B	ALA146
B	GLY147
B	THR150
B	ASP156
B	PHE157
B	ARG158
B	TYR165
B	GLN228
B	HIS248
B	PHE294
B	GLY319
B	THR320
B	SER321
B	VAL324
B	ASN344
B	ARG345
B	GLY364
B	ASP365
B	VAL366
B	OCZ1392
B	HOH2010
B	HOH2131

---

site_id	AC8
Number of Residues	5
Details	BINDING SITE FOR RESIDUE EDO B 1394

Chain	Residue
B	PRO310
B	ALA312
B	ARG335
C	LYS190
C	THR194

---

site_id	AC9
Number of Residues	5
Details	BINDING SITE FOR RESIDUE EDO B 1395

Chain	Residue
A	ASP127
A	LEU131
B	VAL236
B	HOH2062
B	HOH2082

---

site_id	BC1
Number of Residues	5
Details	BINDING SITE FOR RESIDUE ZN B 1396

Chain	Residue
B	CYS256
B	VAL258
B	CYS259
B	CYS280
B	CYS283

---

site_id	BC2
Number of Residues	13
Details	BINDING SITE FOR RESIDUE OCZ C 1394

Chain	Residue
C	GLN228
C	ASN229
C	ILE230
C	ASP231
C	HIS248
C	ILE291
C	VAL292
C	OAD1395
C	HOH2018
C	ILE154
C	PRO155
C	PHE157
C	PHE180

---

site_id	BC3
Number of Residues	26
Details	BINDING SITE FOR RESIDUE OAD C 1395

Chain	Residue
C	GLY145
C	ALA146
C	GLY147
C	THR150
C	ASP156
C	PHE157
C	ARG158
C	SER159
C	TYR165
C	GLN228
C	HIS248
C	VAL292
C	PHE294
C	GLY319
C	THR320
C	SER321
C	VAL324
C	ASN344
C	ARG345
C	GLY364
C	ASP365
C	VAL366
C	OCZ1394
C	HOH2017
C	HOH2143
C	HOH2197

---

site_id	BC4
Number of Residues	4
Details	BINDING SITE FOR RESIDUE EDO C 1396

Chain	Residue
C	LEU131
C	ARG358
C	THR391
C	HOH2142

---

site_id	BC5
Number of Residues	5
Details	BINDING SITE FOR RESIDUE GOL C 1397

Chain	Residue
C	ASP267
C	GLU382
C	ASP385
C	HOH2193
C	HOH2196

---

site_id	BC6
Number of Residues	6
Details	BINDING SITE FOR RESIDUE EDO C 1398

Chain	Residue
B	THR150
B	GLY153
C	GLN300
C	ARG301
C	LEU304
C	HOH2138

---

site_id	BC7
Number of Residues	2
Details	BINDING SITE FOR RESIDUE EDO C 1399

Chain	Residue
C	LYS122
C	ASP359

---

site_id	BC8
Number of Residues	4
Details	BINDING SITE FOR RESIDUE ZN C 1400

Chain	Residue
C	CYS256
C	CYS259
C	CYS280
C	CYS283

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	3
Details	Active site: {"description":"Proton acceptor","evidences":[{"source":"PROSITE-ProRule","id":"PRU00236","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"12186850","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"16788062","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"18794531","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"36896611","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI2
Number of Residues	81
Details	Binding site: {"evidences":[{"source":"PubMed","id":"23897466","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI3
Number of Residues	9
Details	Binding site: {"evidences":[{"source":"PubMed","id":"19535340","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"23897466","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"36896611","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"37720100","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI4
Number of Residues	3
Details	Binding site: {"evidences":[{"source":"PubMed","id":"19535340","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"23897466","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"36896611","evidenceCode":"ECO:0000269"}]}

Chain

Residue

Details

---

site_id	SWS_FT_FI5
Number of Residues	3
Details	Modified residue: {"description":"N6-succinyllysine","evidences":[{"source":"UniProtKB","id":"Q8R104","evidenceCode":"ECO:0000250"}]}

Chain

Residue

Details

---