Structure of PDB 7ut5 Chain A Binding Site BS01

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 IDOBR
InChIInChI=1S/C13H11F5N4S/c1-9-8-12(22-7-6-19-13(22)20-9)21-10-2-4-11(5-3-10)23(14,15,16,17)18/h2-8,21H,1H3
InChIKeyWQQKDMYAYLYJLV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FS(F)(F)(F)(F)c1ccc(cc1)Nc1cc(C)nc2nccn12
CACTVS 3.385Cc1cc(Nc2ccc(cc2)[S](F)(F)(F)(F)F)n3ccnc3n1
OpenEye OEToolkits 2.0.7Cc1cc(n2ccnc2n1)Nc3ccc(cc3)S(F)(F)(F)(F)F
FormulaC13 H11 F5 N4 S
Name(4R)-7-methyl-N-[4-(pentafluoro-lambda~6~-sulfanyl)phenyl]imidazo[1,2-a]pyrimidin-5-amine
ChEMBL
DrugBank
ZINCZINC000199130622
PDB chain7ut5 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		Y3 F11 A18 H19 T22 R99 L318 I319
Binding residue
(residue number reindexed from 1)		Y3 F11 A18 H19 T22 R99 L308 I309
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
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Biological Process
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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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