Structure of PDB 4hib Chain A Binding Site BS02

Receptor Information
>4hib Chain A (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 ID16B
InChIInChI=1S/C9H14N3O9P/c13-6-4(3-20-22(17,18)19)21-8(7(6)14)12-2-1-5(11-16)10-9(12)15/h1-2,4,6-8,13-14,16H,3H2,(H,10,11,15)(H2,17,18,19)/t4-,6-,7-,8-/m1/s1
InChIKeyDYOUVDKCXLKHKY-XVFCMESISA-N
SMILES
SoftwareSMILES
CACTVS 3.385ONC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
OpenEye OEToolkits 2.0.7C1=CN(C(=O)N=C1NO)C2C(C(C(O2)COP(=O)(O)O)O)O
CACTVS 3.385ONC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
OpenEye OEToolkits 2.0.7C1=CN(C(=O)N=C1NO)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
ACDLabs 12.01O=P(O)(O)OCC1OC(N2C=CC(=NC2=O)NO)C(O)C1O
FormulaC9 H14 N3 O9 P
NameN-hydroxycytidine 5'-(dihydrogen phosphate)
ChEMBLCHEMBL2221214
DrugBank
ZINC
PDB chain4hib Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4hib Novel cytidine-based orotidine-5'-monophosphate decarboxylase inhibitors with an unusual twist.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D128 T132
Binding residue
(residue number reindexed from 1)		D94 T98
Annotation score3
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:4hib, PDBe:4hib, PDBj:4hib
PDBsum4hib
PubMed22991951
UniProtP11172|UMPS_HUMAN Uridine 5'-monophosphate synthase (Gene Name=UMPS)

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