Structure of PDB 3svl Chain A Binding Site BS01

Receptor Information
>3svl Chain A (length=181) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLQVVTLLGSLRKGSFNGMVARTLPKIAPASMEVNALPSIADIPLYDADV
QQEEGFPATVEALAEQIRQADGVVIVTPEYNYSVPGGLKNAIDWLSRLPD
QPLAGKPVLIQTSSMGVIGGARCQYHLRQILVFLDAMVMNKPEFMGGVIQ
NKVDPQTGEVIDQGTLDHLTGQLTAFGEFIQ
Ligand information
Ligand IDFMN
InChIInChI=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
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain3svl Chain A Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3svl Crystal Structure of ChrR-A Quinone Reductase with the Capacity to Reduce Chromate.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		S13 R15 S18 F19 N20 P81 E82 Y83 N84 Y85 S117 M118
Binding residue
(residue number reindexed from 1)		S10 R12 S15 F16 N17 P78 E79 Y80 N81 Y82 S114 M115
Annotation score1
Enzymatic activity
Enzyme Commision number 1.6.-.-
1.6.5.2: NAD(P)H dehydrogenase (quinone).
Gene Ontology
Molecular Function
GO:0003955 NAD(P)H dehydrogenase (quinone) activity
GO:0008753 NADPH dehydrogenase (quinone) activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0034567 chromate reductase activity
GO:0042802 identical protein binding
GO:0050136 NADH:ubiquinone reductase (non-electrogenic) activity
Biological Process
GO:0006805 xenobiotic metabolic process
GO:0051289 protein homotetramerization
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3svl, PDBe:3svl, PDBj:3svl
PDBsum3svl
PubMed22558308
UniProtP0AGE6|CHRR_ECOLI Quinone reductase (Gene Name=chrR)

[Back to BioLiP]