Structure of PDB 4obb Chain A Binding Site BS01

Receptor Information

>4obb Chain A (length=364) Species: 240292 (Trichormus variabilis ATCC 29413)

NTIPIGIALAQTSNVALLGQEQVAGAKIAEKYFNDKGGVNGTPIKLIFQD
TAGDEAGTINAFQTLINKDKVVGIVGPTLSQQAFSANPIAERAKVPVVGP
SNTAKGIPEIGDYVARVSAPVSVVAPNSVKAALKQNPNIKKVAVFFAQND
AFSKSETEIFQQTVKDQGLELVTVQKFQTTDTDFQSQATNAINLKPDLVI
ISGLAADGGNLVRQLRELGYQGAIIGGNGLNTSNVFAVCKALCDGVLIAQ
AYSPEYTGEINKAFRQAYVDQYKKEPPQFSAQAFAAVQVYVESLKALDTK
NKVSKIQLPELRTELNKQLLTGKYNTPLGEISFTPIGEVVQKDFYVAQIK
MEKDGSQGKFTFLK

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: 4obb Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4obb The crystal structure of a solute-binding protein from Anabaena variabilis ATCC 29413 in complex with (3S)-3-methyl-2-oxopentanoic acid.
• Resolution: 1.526 Å
• Binding residue (original residue number in PDB): L131 S132 S153 N154 T155 F204 N280 F331
• Binding residue (residue number reindexed from 1): L79 S80 S101 N102 T103 F152 N228 F279
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

• PDB: RCSB:4obb, PDBe:4obb, PDBj:4obb
• PDBsum: 4obb
• UniProt: Q3MFZ5