Structure of PDB 3uwq Chain B Binding Site BS01

Receptor Information
>3uwq Chain B (length=224) Species: 666 (Vibrio cholerae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPKVIVALDYDNLADALAFVDKIDPSTCRLKVGKEMFTLFGPDFVRELHK
RGFSVFLDLKFHDIPNTCSKAVKAAAELGVWMVNVHASGGERMMAASREI
LEPYGKERPLLIGVTVLTSMESADLQGIGILSAPQDHVLRLATLTKNAGL
DGVVCSAQEASLLKQHLGREFKLVTPGIRPAGSQRRIMTPAQAIASGSDY
LVIGRPITQAAHPEVVLEEINSSL
Ligand information
Ligand IDU5P
InChIInChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyDJJCXFVJDGTHFX-XVFCMESISA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)O
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
FormulaC9 H13 N2 O9 P
NameURIDINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL214393
DrugBankDB03685
ZINCZINC000002123545
PDB chain3uwq Chain B Residue 232 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3uwq 1.80 Angstrom resolution crystal structure of orotidine 5'-phosphate decarboxylase from Vibrio cholerae O1 biovar eltor str. N16961 in complex with uridine-5'-monophosphate (UMP)
Resolution1.8 Å
Binding residue
(original residue number in PDB)		A9 D11 K33 T120 P178 G179 R181 G210 R211
Binding residue
(residue number reindexed from 1)		A7 D9 K31 T118 P176 G177 R179 G204 R205
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) K33 D60 K62 D65 T120 R211
Catalytic site (residue number reindexed from 1) K31 D58 K60 D63 T118 R205
Enzyme Commision number 4.1.1.23: orotidine-5'-phosphate decarboxylase.
Gene Ontology
Molecular Function
GO:0004590 orotidine-5'-phosphate decarboxylase activity
GO:0016831 carboxy-lyase activity
Biological Process
GO:0006207 'de novo' pyrimidine nucleobase biosynthetic process
GO:0006221 pyrimidine nucleotide biosynthetic process
GO:0044205 'de novo' UMP biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3uwq, PDBe:3uwq, PDBj:3uwq
PDBsum3uwq
PubMed
UniProtQ9KQT7|PYRF_VIBCH Orotidine 5'-phosphate decarboxylase (Gene Name=pyrF)

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