Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T70518 Target Info
Target Name S-nitrosoglutathione reductase (CBR1)
Synonyms ProstaglandinE(2) 9reductase; Prostaglandin 9ketoreductase; NADPHdependent carbonyl reductase 1; Carbonyl reductase [NADPH] 1; CBR1; 15hydroxyprostaglandin dehydrogenase [NADP(+)]
Target Type Clinical trial Target
Gene Name CBR1
Biochemical Class Short-chain dehydrogenases reductase
UniProt ID
CBR1_HUMAN
Ligand General Information  Top
Ligand Name Glutathione Ligand Info
Canonical SMILES C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
InChI 1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
InChIKey RWSXRVCMGQZWBV-WDSKDSINSA-N
PubChem Compound ID 124886
Drug Binding Sites of Target  Top
PDB ID: 3BHJ      Crystal structure of human Carbonyl Reductase 1 in complex with glutathione
Method X-ray diffraction Resolution 1.77 Å Mutation No [1]
PDB Sequence
SGIHVALVTG
11
GNKGIGLAIV
21
RDLCRLFSGD
31
VVLTARDVTR
41
GQAAVQQLQA
51

EGLSPRFHQL
61
DIDDLQSIRA
71
LRDFLRKEYG
81
GLDVLVNNAG
91
IAFKVADPTP
101

FHIQAEVTMK
111
TNFFGTRDVC
121
TELLPLIKPQ
131
GRVVNVSSIM
141
SVRALKSCSP
151

ELQQKFRSET
161
ITEEELVGLM
171
NKFVEDTKKG
181
VHQKEGWPSS
191
AYGVTKIGVT
201

VLSRIHARKL
211
SEQRKGDKIL
221
LNACCPGWVR
231
TDMAGPKATK
241
SPEEGAETPV
251

YLALLPPDAE
261
GPHGQFVSEK
271
RVEQW
Residue
Distance (Å)
ALA93
4.170
PHE94
2.958
LYS95
3.438
VAL96
2.940
ALA97
4.515
PHE102
3.410
GLN105
2.805
THR109
4.834
Residue
Distance (Å)
MET141
4.943
SER190
3.708
SER191
3.482
ALA192
2.896
TYR193
2.841
MET234
3.486
ALA235
3.834
GLY236
4.998
PDB ID: 4Z3D      Human carbonyl reductase 1 with glutathione in a protective configuration
Method X-ray diffraction Resolution 1.80 Å Mutation No [2]
PDB Sequence
SSGIHVALVT
10
GGNKGIGLAI
20
VRDLCRLFSG
30
DVVLTARDVT
40
RGQAAVQQLQ
50

AEGLSPRFHQ
60
LDIDDLQSIR
70
ALRDFLRKEY
80
GGLDVLVNNA
90
GIAFKVADPT
100

PFHIQAEVTM
110
KTNFFGTRDV
120
CTELLPLIKP
130
QGRVVNVSSI
140
MSVRALKSCS
150

PELQQKFRSE
160
TITEEELVGL
170
MNKFVEDTKK
180
GVHQKEGWPS
190
SAYGVTKIGV
200

TVLSRIHARK
210
LSEQRKGDKI
220
LLNACCPGWV
230
RTDMAGPKAT
240
KSPEEGAETP
250

VYLALLPPDA
260
EGPHGQFVSE
270
KRVEQW
Residue
Distance (Å)
ALA93
3.961
PHE94
3.042
LYS95
3.069
VAL96
3.829
PHE102
3.657
GLN105
2.718
THR109
4.928
SER139
2.592
Residue
Distance (Å)
MET141
3.395
SER190
3.871
SER191
3.612
ALA192
3.034
TYR193
2.814
TRP229
4.649
MET234
3.468
ALA235
3.664
References  Top
REF 1 Human carbonyl reductase 1 is an S-nitrosoglutathione reductase. J Biol Chem. 2008 Dec 19;283(51):35756-62.
REF 2 Structural insights on the catalytic site protection of human carbonyl reductase 1 by glutathione. J Struct Biol. 2015 Oct;192(1):138-44.

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