Structure of PDB 2isl Chain A Binding Site BS01

Receptor Information
>2isl 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 IDFNR
InChIInChI=1S/C17H23N4O9P/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/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/t11-,12+,14-/m0/s1
InChIKeyYTNIXZGTHTVJBW-SCRDCRAPSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc2NC3=C(NC(=O)NC3=O)N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
CACTVS 3.385Cc1cc2NC3=C(NC(=O)NC3=O)N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
ACDLabs 12.01c23N(C=1NC(=O)NC(=O)C=1Nc2cc(C)c(C)c3)CC(O)C(O)C(O)COP(O)(=O)O
FormulaC17 H23 N4 O9 P
Name1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL;
TWO ELECTRON REDUCED FLAVIN MONONUCLEOTIDE
ChEMBL
DrugBank
ZINC
PDB chain2isl 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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PDB2isl BluB cannibalizes flavin to form the lower ligand of vitamin B12.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		R30 R31 D32 R34 L108 W165 V166 S167 I168 P202 L204
Binding residue
(residue number reindexed from 1)		R22 R23 D24 R26 L100 W157 V158 S159 I160 P194 L196
Annotation score3
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:2isl, PDBe:2isl, PDBj:2isl
PDBsum2isl
PubMed17377583
UniProtQ92PC8|BLUB_RHIME 5,6-dimethylbenzimidazole synthase (Gene Name=bluB)

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