Structure of PDB 7ut5 Chain A Binding Site BS02

Receptor Information
>7ut5 Chain A (length=324) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLYSLARPMLFSLAPERAHELTLSMLDKAHKLGMMRQTVEAKPTTCMGIE
FPNPVGLAAGLDKNGAHIDALAGLGFGFIEIGTITPRPQSGNPKPRLFRI
PEAKAIINRMGFNNDGVDKLIENVKASKFRGILGINIGKNADTPVEKAVD
DYLICLEKVYNYASYITVNISSSGDALTELLQTLKARQLELAEQYNHYVP
LVLKVAPDLTAEDVEFISAQLLDFKIDGLIVTNTTLSREGVENLPYGNES
GGLSGAPVFEKSTECLRLFAQTLKGQIPLIGVGGILSGEQAAAKQQAGAT
LVQIYSGLIYTGPTLVKQCVEAMT
Ligand information
Ligand IDFMN
InChIInChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain7ut5 Chain A Residue 1002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7ut5 Repurposed dihydroorotate dehydrogenase inhibitors with efficacy against drug-resistant Acinetobacter baumannii.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		A59 G60 K63 T83 N108 N169 K214 N243 T244 S264 G265 V292 G293 G294 Y315 S316
Binding residue
(residue number reindexed from 1)		A59 G60 K63 T83 N108 N169 K204 N233 T234 S254 G255 V282 G283 G284 Y305 S306
Annotation score1
Enzymatic activity
Enzyme Commision number 1.3.5.2: dihydroorotate dehydrogenase (quinone).
Gene Ontology
Molecular Function
GO:0004152 dihydroorotate dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0106430 dihydroorotate dehydrogenase (quinone) activity
Biological Process
GO:0006207 'de novo' pyrimidine nucleobase biosynthetic process
GO:0006221 pyrimidine nucleotide biosynthetic process
GO:0006222 UMP biosynthetic process
GO:0009220 pyrimidine ribonucleotide biosynthetic process
GO:0044205 'de novo' UMP biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7ut5, PDBe:7ut5, PDBj:7ut5
PDBsum7ut5
PubMed36512492
UniProtB7GZW7|PYRD_ACIB3 Dihydroorotate dehydrogenase (quinone) (Gene Name=pyrD)

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