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Structure of PDB 9c4m Chain G Binding Site BS02

Receptor Information
>9c4m Chain G (length=335) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLTIVQEALTFDDVLLLPAYSTVLPKDVSLKTRLTRGIYLNIPLVSAAMD
TVTESRMAIAMAQNGGIGILHKNMDIAAQAAEVRRVKKFEAGYPNSCKDD
LGRLRVGAAVGTGADTPSRVEALVEAGVDVIVVDTAHGHSAGVIERVRWV
KQNFPQVQVIGGNIATGDAALALLDAGADAVKVGIGPGSICTTRIVAGIG
MPQISAIDSVASALKDQIPLIADGGIRFSGDMAKAIGAGASTIMVGSLLA
GTEEAPGEVEFFQGRYYKAYRGMGSLGAMALVPEGIEGRVPYKGPMGNIV
HQMMGGLRSSMGYTGSAVIEDLRQNAKFVKITSAG
Ligand information
Ligand IDIMP
InChIInChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyGRSZFWQUAKGDAV-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=CNC2=O
ACDLabs 10.04O=C1c2ncn(c2N=CN1)C3OC(C(O)C3O)COP(=O)(O)O
OpenEye OEToolkits 1.7.5c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=CNC2=O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
FormulaC10 H13 N4 O8 P
NameINOSINIC ACID
ChEMBLCHEMBL1207374
DrugBankDB04566
ZINCZINC000004228242
PDB chain9c4m Chain G Residue 801 [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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PDB9c4m Differential effects of inosine monophosphate dehydrogenase (IMPDH/GuaB) inhibition in Acinetobacter baumannii and Escherichia coli.
Resolution2.48 Å
Binding residue
(original residue number in PDB)		M49 G301 S302 I303 C304 D336 G338 G359 S360 Y383 G385 M386 G387 E416
Binding residue
(residue number reindexed from 1)		M49 G188 S189 I190 C191 D223 G225 G246 S247 Y270 G272 M273 G274 E284
Annotation score4
External links
PDB RCSB:9c4m, PDBe:9c4m, PDBj:9c4m
PDBsum9c4m
PubMed39235234
UniProtP31002|IMDH_ACICA Inosine-5'-monophosphate dehydrogenase (Gene Name=guaB)

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