Structure of PDB 8ixh Chain A Binding Site BS01

Receptor Information

>8ixh Chain A (length=310) Species: 287 (Pseudomonas aeruginosa)

QQRIGVIGTGAIGGFYGLMLAHAGHDVHFLLRSEFEAVNRAGLSLNSAVH
GFRRLAPVQAYHSAQDMPPCDWLLVGAKTTGNHELAPLIRAAAAPGAKVL
LLQNGLGVEERLRPLLPESLHLLGGLCFICVHRGEPGVIEHQAYGGVNLG
YHSGPADERRRREIVEEGAALFRESGLESTAMPDLEQARWQKLVWNIPYN
GLSVLLKSSTAPLMANADSRSLIEAIMEEVIGAAGACGFILPEGYADQLL
AATERMPDYRPSMYHDFAHGRPLELAAIYAAPLARAAAAGYRMPRVEALH
QALRFLEAQP

Ligand information

• Ligand ID: 1QQ
• InChI: InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1
• InChIKey: JVQYSWDUAOAHFM-BYPYZUCNSA-N
• SMILES:
  CACTVS 3.370: CC[C@H](C)C(=O)C(O)=O
  OpenEye OEToolkits 1.7.0: CCC(C)C(=O)C(=O)O
  CACTVS 3.370: CC[CH](C)C(=O)C(O)=O
  OpenEye OEToolkits 1.7.0: CC[C@H](C)C(=O)C(=O)O
  ACDLabs 12.01: O=C(C(=O)O)C(C)CC
• Formula: C6 H10 O3
• Name: (3S)-3-methyl-2-oxopentanoic acid
• DrugBank: DB15833
• ZINC: ZINC000001532715
• PDB chain: 8ixh Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ixh KEtopantoate reductase of Pseudomonas
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): I133 K196 W199 N200 Y263
• Binding residue (residue number reindexed from 1): I129 K192 W195 N196 Y259
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.1.1.169: 2-dehydropantoate 2-reductase.

Gene Ontology

Molecular Function

• GO:0008677 2-dehydropantoate 2-reductase activity
• GO:0016491 oxidoreductase activity

Biological Process

• GO:0015940 pantothenate biosynthetic process

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:8ixh, PDBe:8ixh, PDBj:8ixh
• PDBsum: 8ixh
• PubMed: 38962820
• UniProt: Q9I2Y5