4ITU

Crystal structure of S-2-HYDROXYPROPYL COENZYME M DEHYDROGENASE (S-HPCDH) bound to S-HPC AND NADH

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0000166	molecular_function	nucleotide binding
A	0016491	molecular_function	oxidoreductase activity
B	0000166	molecular_function	nucleotide binding
B	0016491	molecular_function	oxidoreductase activity
C	0000166	molecular_function	nucleotide binding
C	0016491	molecular_function	oxidoreductase activity
D	0000166	molecular_function	nucleotide binding
D	0016491	molecular_function	oxidoreductase activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	32
Details	BINDING SITE FOR RESIDUE NAI A 301

Chain	Residue
A	GLY14
A	GLY93
A	ARG110
A	VAL114
A	PHE141
A	GLY142
A	SER143
A	TYR156
A	LYS160
A	PRO186
A	GLY187
A	GLY18
A	THR188
A	VAL189
A	THR192
A	GLY193
A	MET194
A	1HS302
A	HOH404
A	HOH413
A	HOH421
A	HOH445
A	ILE19
A	HOH463
A	HOH518
A	HOH577
A	ASP38
A	LEU39
A	ALA63
A	ASP64
A	VAL65
A	ASN91

---

site_id	AC2
Number of Residues	7
Details	BINDING SITE FOR RESIDUE 1HS A 302

Chain	Residue
A	SER143
A	TYR156
A	THR188
A	ARG211
A	TYR215
A	MET252
A	NAI301

---

site_id	AC3
Number of Residues	31
Details	BINDING SITE FOR RESIDUE NAI B 301

Chain	Residue
B	GLY14
B	GLY18
B	ILE19
B	ASP38
B	LEU39
B	ALA63
B	ASP64
B	VAL65
B	ASN91
B	GLY93
B	ARG110
B	VAL114
B	PHE141
B	GLY142
B	SER143
B	TYR156
B	LYS160
B	PRO186
B	GLY187
B	THR188
B	VAL189
B	THR192
B	GLY193
B	MET194
B	1HS302
B	HOH440
B	HOH454
B	HOH470
B	HOH471
B	HOH480
B	HOH510

---

site_id	AC4
Number of Residues	9
Details	BINDING SITE FOR RESIDUE 1HS B 302

Chain	Residue
B	SER143
B	TYR156
B	THR188
B	LEU198
B	ARG211
B	TYR215
B	MET252
B	NAI301
B	HOH545

---

site_id	AC5
Number of Residues	32
Details	BINDING SITE FOR RESIDUE NAI C 301

Chain	Residue
C	THR192
C	GLY193
C	MET194
C	1HS302
C	HOH404
C	HOH421
C	HOH427
C	HOH443
C	HOH470
C	HOH483
C	HOH558
C	HOH570
C	GLY14
C	GLY18
C	ILE19
C	ASP38
C	LEU39
C	ALA63
C	ASP64
C	VAL65
C	ASN91
C	GLY93
C	ARG110
C	PHE141
C	GLY142
C	SER143
C	TYR156
C	LYS160
C	PRO186
C	GLY187
C	THR188
C	VAL189

---

site_id	AC6
Number of Residues	11
Details	BINDING SITE FOR RESIDUE 1HS C 302

Chain	Residue
C	SER143
C	VAL144
C	TYR156
C	THR188
C	LEU198
C	ARG211
C	TYR215
C	MET252
C	NAI301
C	HOH523
C	HOH569

---

site_id	AC7
Number of Residues	32
Details	BINDING SITE FOR RESIDUE NAI D 301

Chain	Residue
D	GLY14
D	GLY18
D	ILE19
D	ASP38
D	LEU39
D	ALA63
D	ASP64
D	VAL65
D	ASN91
D	GLY93
D	VAL114
D	PHE141
D	GLY142
D	SER143
D	TYR156
D	LYS160
D	PRO186
D	GLY187
D	THR188
D	VAL189
D	THR192
D	GLY193
D	MET194
D	1HS302
D	HOH426
D	HOH436
D	HOH458
D	HOH469
D	HOH475
D	HOH487
D	HOH490
D	HOH583

---

site_id	AC8
Number of Residues	8
Details	BINDING SITE FOR RESIDUE 1HS D 302

Chain	Residue
D	SER143
D	TYR156
D	THR188
D	ARG211
D	TYR215
D	MET252
D	NAI301
D	HOH449

---

Functional Information from PROSITE/UniProt

site_id	PS00061
Number of Residues	29
Details	ADH_SHORT Short-chain dehydrogenases/reductases family signature. SvaglvgiptMaaYCAAKGAIvNLTrQMA

Chain	Residue	Details
A	SER143-ALA171

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	4
Details	ACT_SITE: Proton acceptor => ECO:0000305|PubMed:20302306, ECO:0000305|PubMed:23474457

Chain	Residue	Details
A	TYR156
B	TYR156
C	TYR156
D	TYR156

---

site_id	SWS_FT_FI2
Number of Residues	24
Details	BINDING: BINDING => ECO:0000269|PubMed:23474457, ECO:0007744|PDB:4GH5, ECO:0007744|PDB:4ITU

Chain	Residue	Details
A	LYS160
A	VAL189
B	ILE19
B	ASP38
B	ASP64
B	ASN91
B	LYS160
B	VAL189
C	ILE19
C	ASP38
C	ASP64
C	ASN91
C	LYS160
C	VAL189
D	ILE19
D	ASP38
D	ASP64
D	ASN91
D	LYS160
D	VAL189
A	ILE19
A	ASP38
A	ASP64
A	ASN91

---

site_id	SWS_FT_FI3
Number of Residues	16
Details	BINDING: BINDING => ECO:0000269|PubMed:23474457, ECO:0007744|PDB:4ITU

Chain	Residue	Details
B	SER143
B	TYR156
B	THR188
B	TYR215
C	SER143
C	TYR156
C	THR188
C	TYR215
D	SER143
D	TYR156
D	THR188
D	TYR215
A	SER143
A	TYR156
A	THR188
A	TYR215

---

site_id	SWS_FT_FI4
Number of Residues	4
Details	SITE: Transition state stabilizer => ECO:0000305|PubMed:20302306, ECO:0000305|PubMed:23474457

Chain	Residue	Details
A	SER143
B	SER143
C	SER143
D	SER143

---

site_id	SWS_FT_FI5
Number of Residues	4
Details	SITE: Lowers pKa of active site Tyr => ECO:0000305|PubMed:20302306, ECO:0000305|PubMed:23474457

Chain	Residue	Details
A	LYS160
B	LYS160
C	LYS160
D	LYS160

---