Structure of PDB 9c4m Chain A Binding Site BS01

Receptor Information

>9c4m Chain A (length=335) Species: 470 (Acinetobacter baumannii)

MLTIVQEALTFDDVLLLPAYSTVLPKDVSLKTRLTRGIYLNIPLVSAAMD
TVTESRMAIAMAQNGGIGILHKNMDIAAQAAEVRRVKKFEAGYPNSCKDD
LGRLRVGAAVGTGADTPSRVEALVEAGVDVIVVDTAHGHSAGVIERVRWV
KQNFPQVQVIGGNIATGDAALALLDAGADAVKVGIGPGSICTTRIVAGIG
MPQISAIDSVASALKDQIPLIADGGIRFSGDMAKAIGAGASTIMVGSLLA
GTEEAPGEVEFFQGRYYKAYRGMGSLGAMALVPEGIEGRVPYKGPMGNIV
HQMMGGLRSSMGYTGSAVIEDLRQNAKFVKITSAG

Ligand information

• Ligand ID: IMP
• InChI: InChI=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
• InChIKey: GRSZFWQUAKGDAV-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 1.7.5: c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=CNC2=O
  ACDLabs 10.04: O=C1c2ncn(c2N=CN1)C3OC(C(O)C3O)COP(=O)(O)O
  OpenEye OEToolkits 1.7.5: c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=CNC2=O
  CACTVS 3.385: O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
  CACTVS 3.385: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
• Formula: C10 H13 N4 O8 P
• Name: INOSINIC ACID
• ChEMBL: CHEMBL1207374
• DrugBank: DB04566
• ZINC: ZINC000004228242
• PDB chain: 9c4m Chain A Residue 801

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9c4m Differential effects of inosine monophosphate dehydrogenase (IMPDH/GuaB) inhibition in Acinetobacter baumannii and Escherichia coli.
• Resolution: 2.48 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 score: 4

External links

• PDB: RCSB:9c4m, PDBe:9c4m, PDBj:9c4m
• PDBsum: 9c4m
• PubMed: 39235234
• UniProt: P31002|IMDH_ACICA Inosine-5'-monophosphate dehydrogenase (Gene Name=guaB)