Structure of PDB 3cb0 Chain B Binding Site BS01

Receptor Information
>3cb0 Chain B (length=163) Species: 29459 (Brucella melitensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VSTVESKAYRDAMSHYAGAVQIVTTAGAAGRRGLTLTAACSVSDNPPTIL
ICLQKIHEENRIFIENGVFAINTLAGPHQQLADAFSGRIGLTQDERFELA
AWEILATGAPVLKGALAAFDCRVVSVQDHSTHHVLFGEVVGLSSHAEEEA
LIYLNRRYHKLEL
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 chain3cb0 Chain B Residue 300 [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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PDB3cb0 Identification, characterization, and structure/function analysis of a corrin reductase involved in adenosylcobalamin biosynthesis
Resolution1.6 Å
Binding residue
(original residue number in PDB)		L44 T45 L46 T47 A48 L63 Q64 H67 F95 S96 R106 Y163
Binding residue
(residue number reindexed from 1)		L34 T35 L36 T37 A38 L53 Q54 H57 F85 S86 R96 Y153
Annotation score2
Binding affinityMOAD: Kd=648nM
Enzymatic activity
Enzyme Commision number 1.14.14.9: 4-hydroxyphenylacetate 3-monooxygenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0016646 oxidoreductase activity, acting on the CH-NH group of donors, NAD or NADP as acceptor
GO:0042602 riboflavin reductase (NADPH) activity
GO:0052881 4-hydroxyphenylacetate 3-monooxygenase activity
Biological Process
GO:0006208 pyrimidine nucleobase catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3cb0, PDBe:3cb0, PDBj:3cb0
PDBsum3cb0
PubMed18263579
UniProtQ8YHT7

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