Structure of PDB 9c4m Chain B Binding Site BS01

Receptor Information

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

MLTIVQEALTFDDVLLLPAYSTVLPKDVSLKTRLTRGIYLNIPLVSAAMD
TVTESRMAIAMAQNGGIGILHKNMDIAAQAAEVRRVKKFEAGYPNSCKDD
LGRLRVGAAVGTGADTPSRVEALVEAGVDVIVVDTAHGHSAGVIERVRWV
KQNFPQVQVIGGNIATGDAALALLDAGADAVKVGIGPGSICTTRIVAGIG
MPQISAIDSVASALKDQIPLIADGGIRFSGDMAKAIGAGASTIMVGSLLA
GTEEAPGEVEFFQGRYYKAYRGMGSLGAMALVPEGIEGRVPYKGPMGNIV
HQMMGGLRSSMGYTGSAVIEDLRQNAKFVKITSAG

Ligand information

• Ligand ID: A1AUF
• InChI: InChI=1S/C23H25ClN4O3/c1-15(26-18-3-5-21-17(11-18)10-16(14-29)13-25-21)23(30)27-19-2-4-20(24)22(12-19)28-6-8-31-9-7-28/h2-5,10-13,15,26,29H,6-9,14H2,1H3,(H,27,30)/t15-/m0/s1
• InChIKey: VDBAUTDBXIRAKX-HNNXBMFYSA-N
• SMILES:
  ACDLabs 12.01: OCc1cc2cc(ccc2nc1)NC(C)C(=O)Nc1cc(c(Cl)cc1)N1CCOCC1
  OpenEye OEToolkits 2.0.7: CC(C(=O)Nc1ccc(c(c1)N2CCOCC2)Cl)Nc3ccc4c(c3)cc(cn4)CO
  CACTVS 3.385: C[CH](Nc1ccc2ncc(CO)cc2c1)C(=O)Nc3ccc(Cl)c(c3)N4CCOCC4
  CACTVS 3.385: C[C@H](Nc1ccc2ncc(CO)cc2c1)C(=O)Nc3ccc(Cl)c(c3)N4CCOCC4
  OpenEye OEToolkits 2.0.7: C[C@@H](C(=O)Nc1ccc(c(c1)N2CCOCC2)Cl)Nc3ccc4c(c3)cc(cn4)CO
• Formula: C23 H25 Cl N4 O3
• Name: N-[4-chloro-3-(morpholin-4-yl)phenyl]-N~2~-[3-(hydroxymethyl)quinolin-6-yl]-L-alaninamide
• PDB chain: 9c4m Chain A Residue 802

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): G444 Y445
• Binding residue (residue number reindexed from 1): G312 Y313
• Annotation score: 1

External links

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