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 T75498 Target Info
Target Name Quinone reductase 2 (NQO2)
Synonyms Quinone oxidoreductase 2; Qui reductase 2; QR2; NRH:quinone oxidoreductase 2; NRH:qui oxidoreductase 2; NQO2; NAD(P)H qui oxidoreductase 2
Target Type Successful Target
Gene Name NQO2
Biochemical Class Diphenol donor oxidoreductase
UniProt ID
NQO2_HUMAN
Ligand General Information  Top
Ligand Name flavin mononucleotide Ligand Info
Canonical SMILES CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
InChI 1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKey FVTCRASFADXXNN-SCRDCRAPSA-N
PubChem Compound ID 643976
Drug Binding Sites of Target  Top
PDB ID: 4QOF      Crystal structure of fmn quinone reductase 2 AT 1.55A
Method X-ray diffraction Resolution 1.55 Å Mutation Yes [1]
PDB Sequence
KKVLIVYAHQ
12
EPKSFNGSLK
22
NVAVDELSRQ
32
GCTVTVSDLY
42
AMNFEPRATD
52

KDITGTLSNP
62
EVFNYGVETH
72
EAYKQRSLAS
82
DITDEQKKVR
92
EADLVIFQFP
102

LYWFSVPAIL
112
KGWMDRVLCQ
122
GFAFDIPGFY
132
DSGLLQGKLA
142
LLSVTTGGTA
152

EMYTKTGVNG
162
DSRYFLWPLQ
172
HGTLHFCGFK
182
VLAPQISFAP
192
EIASEEERKG
202

MVAAWSQRLQ
212
TIWKEEPIPC
222
TAHWHFGQ
Residue
Distance (Å)
HIS11
2.781
SER16
3.701
PHE17
3.471
ASN18
2.892
PRO102
2.885
LEU103
2.687
TYR104
2.953
TRP105
2.867
PHE106
2.813
Residue
Distance (Å)
THR147
2.698
THR148
2.740
GLY149
2.686
GLY150
2.936
TYR155
2.121
ASN161
4.803
PRO192
3.139
GLU193
2.668
PDB ID: 4QOI      Crystal structure of FMN quinone reductase 2 in complex with melatonin at 1.55A
Method X-ray diffraction Resolution 1.55 Å Mutation Yes [2]
PDB Sequence
GKKVLIVYAH
11
QEPKSFNGSL
21
KNVAVDELSR
31
QGCTVTVSDL
41
YAMNFEPRAT
51

DKDITGTLSN
61
PEVFNYGVET
71
HEAYKQRSLA
81
SDITDEQKKV
91
READLVIFQF
101

PLYWFSVPAI
111
LKGWMDRVLC
121
QGFAFDIPGF
131
YDSGLLQGKL
141
ALLSVTTGGT
151

AEMYTKTGVN
161
GDSRYFLWPL
171
QHGTLHFCGF
181
KVLAPQISFA
191
PEIASEEERK
201

GMVAAWSQRL
211
QTIWKEEPIP
221
CTAHWHFGQ
Residue
Distance (Å)
HIS11
2.730
SER16
3.651
PHE17
3.434
ASN18
2.841
PRO102
2.936
LEU103
2.717
TYR104
2.902
TRP105
2.854
PHE106
2.808
Residue
Distance (Å)
THR147
2.623
THR148
3.035
GLY149
2.685
GLY150
2.884
TYR155
2.076
ASN161
4.803
PRO192
3.132
GLU193
2.646
PDB ID: 4QOJ      CRYSTAL STRUCTURE OF FMN QUINONE REDUCTASE 2 IN COMPLEX WITH RESVERATROL AT 1.85A
Method X-ray diffraction Resolution 1.85 Å Mutation Yes [3]
PDB Sequence
GKKVLIVYAH
11
QEPKSFNGSL
21
KNVAVDELSR
31
QGCTVTVSDL
41
YAMNFEPRAT
51

DKDITGTLSN
61
PEVFNYGVET
71
HEAYKQRSLA
81
SDITDEQKKV
91
READLVIFQF
101

PLYWFSVPAI
111
LKGWMDRVLC
121
QGFAFDIPGF
131
YDSGLLQGKL
141
ALLSVTTGGT
151

AEMYTKTGVN
161
GDSRYFLWPL
171
QHGTLHFCGF
181
KVLAPQISFA
191
PEIASEEERK
201

GMVAAWSQRL
211
QTIWKEEPIP
221
CTAHWHFGQ
Residue
Distance (Å)
HIS11
2.746
SER16
3.532
PHE17
3.403
ASN18
2.792
PHE101
4.905
PRO102
2.851
LEU103
2.675
TYR104
2.899
TRP105
2.816
Residue
Distance (Å)
PHE106
2.802
THR147
1.802
THR148
3.153
GLY149
2.756
GLY150
2.866
TYR155
2.136
ASN161
4.593
PRO192
3.290
GLU193
2.160
References  Top
REF 1 Crystal structure of FMN quinone reductase 2 at 1.55A
REF 2 Crystal structure of FMN quinone reductase 2 in complex with melatonin at 1.55A
REF 3 CRYSTAL STRUCTURE OF FMN QUINONE REDUCTASE 2 IN COMPLEX WITH RESVERATROL AT 1.85A

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