Structure of PDB 4dbe Chain A Binding Site BS01

Receptor Information
>4dbe Chain A (length=213) Species: 555311 (Saccharolobus solfataricus 98/2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKSRVILAMDKPLSYQVLKEMENELYGIKVGLPLVLDLGVDKTRELLIGL
DVEEIIVDFKLADIGYIMKSIVERLSFANSFIAHSFIGVKGSLDELKRYL
DANSKNLYLVAVMSHEGWSTLFADYIKNVIREISPKGIVVGGTKLDHITQ
YRRDFEKMTIVSPGMGSQGGSYGDAVCAGADYEIIGRSIYNAGNPLTALR
TINKIIEDKVMKC
Ligand information
Ligand IDBMP
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/h1,3,6-8,13-15H,2H2,(H,10,12,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1
InChIKeyUDOBICLZEKUKCV-YXZULKJRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.5.0C1=C(N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O)O
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C(=O)NC(=O)C=C2O
CACTVS 3.341O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C(=O)NC(=O)C=C2O
ACDLabs 10.04O=C1NC(=O)N(C(O)=C1)C2OC(C(O)C2O)COP(=O)(O)O
FormulaC9 H13 N2 O10 P
Name6-HYDROXYURIDINE-5'-PHOSPHATE
ChEMBLCHEMBL383923
DrugBankDB02890
ZINCZINC000024479522
PDB chain4dbe Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4dbe Crystal structure of orotidine 5'-monophosphate decarboxylase from Sulfolobus solfataricus complexed with inhibitor BMP
Resolution1.789 Å
Binding residue
(original residue number in PDB)		A9 D11 K30 K61 M114 S115 P164 Q169 G187 R188
Binding residue
(residue number reindexed from 1)		A8 D10 K29 K60 M113 S114 P163 Q168 G186 R187
Annotation score3
Enzymatic activity
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:4dbe, PDBe:4dbe, PDBj:4dbe
PDBsum4dbe
PubMed
UniProtD0KT28

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