Structure of PDB 2wc1 Chain A Binding Site BS01

Receptor Information
>2wc1 Chain A (length=182) Species: 1061 (Rhodobacter capsulatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAKIGLFFGSDTGTTRKIAKQIKDMFDDEVMAKPLNVNRADVADFMAYDF
LILGTPTLGDGQLPGLSANAASESWEEFLPRIADQDFSGKTIALFGLGDQ
VTYPLEFVNALFFLHEFFSDRGANVVGRWPAKGYGFEDSLAVVEGEFLGL
ALDQDNQAALTPERLKGWLSLIAADFGLVLPA
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 chain2wc1 Chain A Residue 183 [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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PDB2wc1 Structural and Phylogenetic Analysis of Rhodobacter Capsulatus Niff: Uncovering General Features of Nitrogen-Fixation (Nif)-Flavodoxins.
Resolution2.17 Å
Binding residue
(original residue number in PDB)		S10 D11 T12 T14 T15 P56 T57 G61 G98 D99 Y103 E106 F107 V108 D155
Binding residue
(residue number reindexed from 1)		S10 D11 T12 T14 T15 P56 T57 G61 G98 D99 Y103 E106 F107 V108 D155
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0010181 FMN binding
Biological Process
GO:0009399 nitrogen fixation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2wc1, PDBe:2wc1, PDBj:2wc1
PDBsum2wc1
PubMed23303276
UniProtP52967|FLAV_RHOCB Flavodoxin (Gene Name=nifF)

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