Structure of PDB 3n39 Chain C Binding Site BS01

Receptor Information
>3n39 Chain C (length=128) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLVYFSSSSENTQRFIERLGLPAVRIPLNERERIQVDEPYILIVPSYGGG
GTAGAVPRQVIRFLNDEHNRALLRGVIASGNRNFGEAYGRAGDVIARKCG
VPWLYRFELMGTQSDIENVRKGVTEFWQ
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 chain3n39 Chain C Residue 134 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3n39 Structural basis for activation of class Ib ribonucleotide reductase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		S8 S9 S11 N13 T14 S48 Y49 G50 G51 G82 N83 F86 A89 Y90 L111
Binding residue
(residue number reindexed from 1)		S6 S7 S9 N11 T12 S46 Y47 G48 G49 G80 N81 F84 A87 Y88 L109
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0010181 FMN binding
Biological Process
GO:0036211 protein modification process

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Molecular Function
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Biological Process
External links
PDB RCSB:3n39, PDBe:3n39, PDBj:3n39
PDBsum3n39
PubMed20688982
UniProtP0A772|NRDI_ECOLI Protein NrdI (Gene Name=nrdI)

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