Structure of PDB 3l0k Chain B Binding Site BS01

Receptor Information
>3l0k Chain B (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELSFGARAELPRIHPVASKLLRLMQKKETNLCLSADVSLARELLQLADAL
GPSICMLKTHVDILNDFTLDVMKELITLAKCHEFLIFEDRKFADIGNTVK
KQYEGGIFKIASWADLVNAHVVPGSGVVKGLQEVGLPLHRGCLLIAEMSS
TGSLATGDYTRAAVRMAEEHSEFVVGFISGSRVSMKPEFLHLTPGVQLEA
GGDNLGQQYNSPQEVIGKRGSDIIIVGRGIISAADRLEAAEMYRKAAWEA
YLSRLG
Ligand information
Ligand ID6AU
InChIInChI=1S/C11H15N2O10P/c1-4(14)5-2-7(15)12-11(18)13(5)10-9(17)8(16)6(23-10)3-22-24(19,20)21/h2,6,8-10,16-17H,3H2,1H3,(H,12,15,18)(H2,19,20,21)/t6-,8-,9-,10-/m1/s1
InChIKeyDGRKHSCAMDBXTC-PEBGCTIMSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)C1=CC(=O)NC(=O)N1[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
ACDLabs 10.04O=C(C=1N(C(=O)NC(=O)C=1)C2OC(C(O)C2O)COP(=O)(O)O)C
OpenEye OEToolkits 1.5.0CC(=O)C1=CC(=O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O
OpenEye OEToolkits 1.5.0CC(=O)C1=CC(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
CACTVS 3.341CC(=O)C1=CC(=O)NC(=O)N1[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
FormulaC11 H15 N2 O10 P
Name6-acetyluridine 5'-phosphate
ChEMBL
DrugBank
ZINCZINC000058638381
PDB chain3l0k Chain A Residue 257 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3l0k Lys314 is a nucleophile in non-classical reactions of orotidine-5'-monophosphate decarboxylase
Resolution1.34 Å
Binding residue
(original residue number in PDB)		D93 I94 T97
Binding residue
(residue number reindexed from 1)		D94 I95 T98
Annotation score3
Binding affinityMOAD: ic50=24uM
PDBbind-CN: -logKd/Ki=4.62,IC50=24uM
Enzymatic activity
Enzyme Commision number 2.4.2.10: orotate phosphoribosyltransferase.
4.1.1.23: orotidine-5'-phosphate decarboxylase.
Gene Ontology
Molecular Function
GO:0004590 orotidine-5'-phosphate decarboxylase activity
Biological Process
GO:0006207 'de novo' pyrimidine nucleobase biosynthetic process
GO:0044205 'de novo' UMP biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3l0k, PDBe:3l0k, PDBj:3l0k
PDBsum3l0k
PubMed19472232
UniProtP11172|UMPS_HUMAN Uridine 5'-monophosphate synthase (Gene Name=UMPS)

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