Structure of PDB 3mbo Chain H Binding Site BS01

Receptor Information
>3mbo Chain H (length=369) Species: 1392 (Bacillus anthracis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLKIGITCYPSVGGSGVVGTELGKQLAERGHEIHFITSGLPKVYPNIYFH
EVTVNSVFQYPPYDLALASKMAEVAQRENLDILHVHYAIPHAICAYLAKQ
MIGERIKIVTTLHGTDITVLGSDPSLNNLIRFGIEQSDVVTAVSHSLINE
THELVKPNKDIQTVYNFIDERVYFKRDMTQLKKEYGISESEKILIHISNF
RKVKRVQDVVQAFAKIVTEVDAKLLLVGDGPEFCTILQLVKNLHIEDRVL
FLGKQDNVAELLAMSDLMLLLSEKESFGLVLLEAMACGVPCIGTRVGGIP
EVIQHGDTGYLCEVGDTTGVADQAIQLLKDEELHRNMGERARESVYEQFR
SEKIVSQYETIYYDVLRDD
Ligand information
Ligand IDUDP
InChIInChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyXCCTYIAWTASOJW-XVFCMESISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)OP(=O)(O)O)O)O
CACTVS 3.370O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
CACTVS 3.370O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.0C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O
FormulaC9 H14 N2 O12 P2
NameURIDINE-5'-DIPHOSPHATE
ChEMBLCHEMBL130266
DrugBankDB03435
ZINCZINC000004490939
PDB chain3mbo Chain H Residue 382 [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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PDB3mbo Characterization of the N-Acetyl-alpha-d-glucosaminyl l-Malate Synthase and Deacetylase Functions for Bacillithiol Biosynthesis in Bacillus anthracis
Resolution3.307 Å
Binding residue
(original residue number in PDB)		G15 I204 S205 N206 G235 E290
Binding residue
(residue number reindexed from 1)		G14 I197 S198 N199 G228 E283
Annotation score3
Enzymatic activity
Enzyme Commision number 2.4.1.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016757 glycosyltransferase activity
Biological Process
GO:0071793 bacillithiol biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3mbo, PDBe:3mbo, PDBj:3mbo
PDBsum3mbo
PubMed
UniProtQ81ST7|BSHA_BACAN N-acetyl-alpha-D-glucosaminyl L-malate synthase (Gene Name=bshA)

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