Structure of PDB 1eix Chain A Binding Site BS01

Receptor Information
>1eix Chain A (length=231) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VTNSPVVVALDYHNRDDALAFVDKIDPRDCRLKVGKEMFTLFGPQFVREL
QQRGFDIFLDLKFHDIPNTAAHAVAAAADLGVWMVNVHASGGARMMTAAR
EALVPFGKDAPLLIAVTVLTSMEASDLVDLGMTLSPADYAERLAALTQKC
GLDGVVCSAQEAVRFKQVFGQEFKLVTPGIRPQGSEAGDQRRIMTPEQAL
SAGVDYMVIGRPVTQSVDPAQTLKAINASLQ
Ligand information
Ligand IDBMQ
InChIInChI=1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h3,6-8,14-15H,1-2H2,(H,10,12,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1
InChIKeyAODYJUNLDJOADV-YXZULKJRSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C(=O)CC(=O)NC2=O
CACTVS 3.370O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C(=O)CC(=O)NC2=O
ACDLabs 12.01O=P(O)(O)OCC2OC(N1C(=O)NC(=O)CC1=O)C(O)C2O
OpenEye OEToolkits 1.7.2C1C(=O)NC(=O)N(C1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
OpenEye OEToolkits 1.7.2C1C(=O)NC(=O)N(C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
FormulaC9 H13 N2 O10 P
Name1-(5'-PHOSPHO-BETA-D-RIBOFURANOSYL)BARBITURIC ACID
ChEMBLCHEMBL1231399
DrugBankDB03668
ZINCZINC000001559604
PDB chain1eix Chain A Residue 1301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1eix Structural basis for the catalytic mechanism of a proficient enzyme: orotidine 5'-monophosphate decarboxylase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		A20 D22 K44 K73 L130 T131 P189 R192 Q201 G221 R222
Binding residue
(residue number reindexed from 1)		A9 D11 K33 K62 L119 T120 P178 R181 Q190 G210 R211
Annotation score2
Binding affinityMOAD: Ki=8.8pM
PDBbind-CN: -logKd/Ki=11.06,Ki=8.8pM
Enzymatic activity
Catalytic site (original residue number in PDB) K44 D71 K73 D76 T131 R222
Catalytic site (residue number reindexed from 1) K33 D60 K62 D65 T120 R211
Enzyme Commision number 4.1.1.23: orotidine-5'-phosphate decarboxylase.
Gene Ontology
Molecular Function
GO:0004590 orotidine-5'-phosphate decarboxylase activity
GO:0005515 protein binding
GO:0016831 carboxy-lyase activity
Biological Process
GO:0006207 'de novo' pyrimidine nucleobase biosynthetic process
GO:0006221 pyrimidine nucleotide biosynthetic process
GO:0015949 nucleobase-containing small molecule interconversion
GO:0044205 'de novo' UMP biosynthetic process
Cellular Component
GO:0005737 cytoplasm
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:1eix, PDBe:1eix, PDBj:1eix
PDBsum1eix
PubMed10757968
UniProtP08244|PYRF_ECOLI Orotidine 5'-phosphate decarboxylase (Gene Name=pyrF)

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