Structure of PDB 4pu0 Chain C Binding Site BS01

Receptor Information
>4pu0 Chain C (length=173) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRVITLAGSPRFPSRSSSLLEYAREKLNGLDVEVYHWNLQNFAPEDLLYA
RFDSPALKTFTEQLQQADGLIVATPVYKAAYSGALKTLLDLLPERALQGK
VVLPLATGGTVAHLLAVDYALKPVLSALKAQEILHGVFADDSQVIDYHHR
PQFTPNLQTRLDTALETFWQALH
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 chain4pu0 Chain C Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pu0 Crystal Structure of Escherichia coli SsuE: Defining a General Catalytic Cycle for FMN Reductases of the Flavodoxin-like Superfamily.
Resolution2.3018 Å
Binding residue
(original residue number in PDB)		S8 S13 R14 S15 P74 V75 Y76 K77 T106 G108 T109 H112 D140
Binding residue
(residue number reindexed from 1)		S9 S14 R15 S16 P75 V76 Y77 K78 T107 G109 T110 H113 D141
Annotation score2
Enzymatic activity
Enzyme Commision number 1.5.1.38: FMN reductase (NADPH).
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008752 FMN reductase (NAD(P)H) activity
GO:0016491 oxidoreductase activity
GO:0042803 protein homodimerization activity
GO:0052873 FMN reductase (NADPH) activity
Biological Process
GO:0006974 DNA damage response
GO:0009970 cellular response to sulfate starvation
GO:0046306 alkanesulfonate catabolic process
Cellular Component
GO:1990202 FMN reductase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4pu0, PDBe:4pu0, PDBj:4pu0
PDBsum4pu0
PubMed24816272
UniProtP80644|SSUE_ECOLI FMN reductase (NADPH) (Gene Name=ssuE)

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