2CFC

structural basis for stereo selectivity in the (R)- and (S)- hydroxypropylethane thiosulfonate dehydrogenases

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0016491	molecular_function	oxidoreductase activity
A	0042208	biological_process	propylene catabolic process
A	0050574	molecular_function	2-(R)-hydroxypropyl-CoM dehydrogenase activity
B	0016491	molecular_function	oxidoreductase activity
B	0042208	biological_process	propylene catabolic process
B	0050574	molecular_function	2-(R)-hydroxypropyl-CoM dehydrogenase activity
C	0016491	molecular_function	oxidoreductase activity
C	0042208	biological_process	propylene catabolic process
C	0050574	molecular_function	2-(R)-hydroxypropyl-CoM dehydrogenase activity
D	0016491	molecular_function	oxidoreductase activity
D	0042208	biological_process	propylene catabolic process
D	0050574	molecular_function	2-(R)-hydroxypropyl-CoM dehydrogenase activity

Functional Information from PDB Data

site_id	AC1
Number of Residues	29
Details	BINDING SITE FOR RESIDUE NAD A1251

Chain	Residue
A	GLY9
A	VAL61
A	ASN87
A	ALA88
A	GLY89
A	ILE140
A	ALA141
A	TYR155
A	LYS159
A	PRO185
A	GLY186
A	SER11
A	MET187
A	ILE188
A	THR190
A	PRO191
A	MET192
A	THR193
A	HOH2166
A	HOH2244
A	HOH2245
A	HOH2246
A	SER12
A	GLY13
A	ASN14
A	ASP33
A	LEU34
A	ALA59
A	ASP60

---

site_id	AC2
Number of Residues	11
Details	BINDING SITE FOR RESIDUE KPC A1252

Chain	Residue
A	THR91
A	SER142
A	VAL143
A	ALA144
A	PHE149
A	ARG152
A	TYR155
A	MET192
A	TRP195
A	ARG196
A	HOH2166

---

site_id	AC3
Number of Residues	30
Details	BINDING SITE FOR RESIDUE NAD B1251

Chain	Residue
B	GLY9
B	SER11
B	SER12
B	GLY13
B	ASN14
B	ASP33
B	LEU34
B	ALA59
B	ASP60
B	VAL61
B	ASN87
B	ALA88
B	GLY89
B	VAL113
B	ILE140
B	ALA141
B	TYR155
B	LYS159
B	PRO185
B	GLY186
B	MET187
B	ILE188
B	THR190
B	PRO191
B	MET192
B	KPC1252
B	HOH2015
B	HOH2128
B	HOH2170
B	HOH2243

---

site_id	AC4
Number of Residues	10
Details	BINDING SITE FOR RESIDUE KPC B1252

Chain	Residue
B	THR91
B	PHE149
B	ARG152
B	TYR155
B	MET187
B	MET192
B	THR193
B	ARG196
B	NAD1251
B	HOH2170

---

site_id	AC5
Number of Residues	31
Details	BINDING SITE FOR RESIDUE NAD C1251

Chain	Residue
C	MET187
C	ILE188
C	THR190
C	PRO191
C	MET192
C	THR193
C	KPC1252
C	HOH2015
C	HOH2095
C	HOH2118
C	HOH2131
C	HOH2201
C	SER11
C	SER12
C	GLY13
C	ASN14
C	ASP33
C	LEU34
C	ALA59
C	ASP60
C	VAL61
C	ASN87
C	ALA88
C	GLY89
C	VAL113
C	ILE140
C	ALA141
C	TYR155
C	LYS159
C	PRO185
C	GLY186

---

site_id	AC6
Number of Residues	12
Details	BINDING SITE FOR RESIDUE KPC C1252

Chain	Residue
C	THR91
C	PHE149
C	ARG152
C	TYR155
C	GLY186
C	MET187
C	MET192
C	THR193
C	TRP195
C	ARG196
C	NAD1251
C	HOH2131

---

site_id	AC7
Number of Residues	30
Details	BINDING SITE FOR RESIDUE NAD D1251

Chain	Residue
D	GLY9
D	SER11
D	SER12
D	GLY13
D	ASN14
D	ASP33
D	LEU34
D	ALA59
D	ASP60
D	VAL61
D	ASN87
D	ALA88
D	GLY89
D	VAL113
D	ILE140
D	ALA141
D	TYR155
D	LYS159
D	PRO185
D	GLY186
D	ILE188
D	THR190
D	PRO191
D	MET192
D	THR193
D	KPC1252
D	HOH2011
D	HOH2222
D	HOH2223
D	HOH2225

---

site_id	AC8
Number of Residues	12
Details	BINDING SITE FOR RESIDUE KPC D1252

Chain	Residue
D	THR91
D	PHE149
D	ARG152
D	TYR155
D	GLY186
D	MET187
D	MET192
D	THR193
D	TRP195
D	ARG196
D	NAD1251
D	HOH2225

---

Functional Information from PROSITE/UniProt

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

Chain	Residue	Details
A	SER142-ALA170

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	4
Details	ACT_SITE: Proton acceptor => ECO:0000305|PubMed:11851420, ECO:0000305|PubMed:16846226

Chain	Residue	Details
A	THR156
B	THR156
C	THR156
D	THR156

---

site_id	SWS_FT_FI2
Number of Residues	28
Details	BINDING: BINDING => ECO:0000269|PubMed:16846226, ECO:0007744|PDB:2CFC

Chain	Residue	Details
A	SER153
A	GLU189
A	ARG196
B	GLY13
B	LEU34
B	VAL61
B	ALA88
B	SER153
B	GLU189
B	ARG196
C	GLY13
C	LEU34
C	VAL61
C	ALA88
C	SER153
C	GLU189
C	ARG196
D	GLY13
D	LEU34
D	VAL61
D	ALA88
D	SER153
D	GLU189
D	ARG196
A	GLY13
A	LEU34
A	VAL61
A	ALA88

---

site_id	SWS_FT_FI3
Number of Residues	4
Details	SITE: Transition state stabilizer => ECO:0000305|PubMed:11851420, ECO:0000305|PubMed:16846226

Chain	Residue	Details
A	VAL143
B	VAL143
C	VAL143
D	VAL143

---

site_id	SWS_FT_FI4
Number of Residues	4
Details	SITE: Lowers pKa of active site Tyr => ECO:0000305|PubMed:11851420, ECO:0000305|PubMed:16846226

Chain	Residue	Details
A	GLY160
B	GLY160
C	GLY160
D	GLY160

---