Structure of PDB 2isj Chain A Binding Site BS01

Receptor Information
>2isj Chain A (length=219) Species: 382 (Sinorhizobium meliloti) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTAAGAFSSDERAAVYRAIETRRDVRDEFLPEPLSEELIARLLGAAHQAP
SVGFMQPWNFVLVRQDETREKVWQAFQRANDEAAEMFSGERQAKYRSLKL
EGIRKAPLSICVTCDRTRGGAVVLGRTHNPQMDLYSTVCAVQNLWLAARA
EGVGVGWVSIFHESEIKAILGIPDHVEIVAWLCLGFVDRLYQEPELAAKG
WRQRLPLEDLVFEEGWGVR
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 chain2isj Chain A Residue 502 [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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PDB2isj BluB cannibalizes flavin to form the lower ligand of vitamin B12.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		R30 R31 D32 R34 L108 W165 V166 S167 P202 L204
Binding residue
(residue number reindexed from 1)		R22 R23 D24 R26 L100 W157 V158 S159 P194 L196
Annotation score2
Binding affinityMOAD: Ki=231uM
Enzymatic activity
Enzyme Commision number 1.13.11.79: aerobic 5,6-dimethylbenzimidazole synthase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0102919 5,6-dimethylbenzimidazole synthase activity
Biological Process
GO:0009236 cobalamin biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2isj, PDBe:2isj, PDBj:2isj
PDBsum2isj
PubMed17377583
UniProtQ92PC8|BLUB_RHIME 5,6-dimethylbenzimidazole synthase (Gene Name=bluB)

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