Structure of PDB 4oat Chain A Binding Site BS01

Receptor Information

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

NTIPIGIALAQTSNVALLGQEQVAGAKIAEKYFNDKGGVNGTPIKLIFQD
TAGDEAGTINAFQTLINKDKVVGIVGPTLSQQAFSANPIAERAKVPVVGP
SNTAKGIPEIGDYVARVSAPVSVVAPNSVKAALKQNPNIKKVAVFFAQND
AFSKSETEIFQQTVKDQGLELVTVQKFQTTDTDFQSQATNAINLKPDLVI
ISGLAADGGNLVRQLRELGYQGAIIGGDGLNTSNVFAVCKALCDGVLIAQ
AYSPEYTGEINKAFRQAYVDQYKKEPPQFSAQAFAAVQVYVESLKALDTK
NKVSKIQLPELRTELNKQLLTGKYNTPLGEISFTPIGEVVQKDFYVAQIK
MEKDGSQGKFTFLK

Ligand information

• Ligand ID: ILE
• InChI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
• InChIKey: AGPKZVBTJJNPAG-WHFBIAKZSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC[C@H](C)[C@@H](C(=O)O)N
  OpenEye OEToolkits 1.5.0: CCC(C)C(C(=O)O)N
  CACTVS 3.341: CC[CH](C)[CH](N)C(O)=O
  ACDLabs 10.04: O=C(O)C(N)C(C)CC
  CACTVS 3.341: CC[C@H](C)[C@H](N)C(O)=O
• Formula: C6 H13 N O2
• Name: ISOLEUCINE
• ChEMBL: CHEMBL1233584
• DrugBank: DB00167
• ZINC: ZINC000003581355
• PDB chain: 4oat Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4oat The crystal structure of a solute-binding protein (N280D mutant) from Anabaena variabilis ATCC 29413 in complex with isoleucine.
• Resolution: 1.199 Å
• Binding residue (original residue number in PDB): T130 L131 S132 S153 N154 T155 F204 D280 G281 F331
• Binding residue (residue number reindexed from 1): T78 L79 S80 S101 N102 T103 F152 D228 G229 F279
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

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