Structure of PDB 4hib Chain B Binding Site BS01

Receptor Information
>4hib 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 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)		S68 D70 K92 H94 D123 K125 M182 S183 P228 Q241 Y243 G261 R262
Binding residue
(residue number reindexed from 1)		S34 D36 K58 H60 D89 K91 M148 S149 P194 Q207 Y209 G227 R228
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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