Structure of PDB 4n0q Chain A Binding Site BS01

Receptor Information

>4n0q Chain A (length=344) Species: 224914 (Brucella melitensis bv. 1 str. 16M)

DITIGVIAPLTGPVAAFGDQVKKGAETAVEVINKAGGIKGEKVVLKFADD
AGEPKQGVSAANQIVGDGIKFVVGLVTTGVAVPVSDVLSENGVLMVTPTA
TGPDLTARGLENVFRTCGRDGQQAEVMADYVLKNMKDKKVAVIHDKGAYG
KGLADAFKAAINKGGITEVHYDSVTPGDKDFSALVTKLKSAGAEVVYFGG
YHAEGGLLSRQLHDAGMQALVLGGEGLSNTEYWAIGGTNAQGTLFTNAKD
ATKNPAAKDAIQALKAKNIPAEAFTMNAYAAVEVIKAGIERAGSTDDSAA
VAKALHDGKPIETAIGTLTYSETGDLSSPSFDIFKWDDGKIVGL

Ligand information

• Ligand ID: LEU
• InChI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
• InChIKey: ROHFNLRQFUQHCH-YFKPBYRVSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C)C[C@@H](C(=O)O)N
  CACTVS 3.341: CC(C)C[C@H](N)C(O)=O
  OpenEye OEToolkits 1.5.0: CC(C)CC(C(=O)O)N
  ACDLabs 10.04: O=C(O)C(N)CC(C)C
  CACTVS 3.341: CC(C)C[CH](N)C(O)=O
• Formula: C6 H13 N O2
• Name: LEUCINE
• ChEMBL: CHEMBL291962
• DrugBank: DB00149
• ZINC: ZINC000003645145
• PDB chain: 4n0q Chain A Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4n0q Crystal Structure of an ABC transporter, substrate-binding protein from Brucella melitensis 16M in complex with L-Leucine using a crystal grown in a Crystal Former (Microlytic)
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): F40 T100 T101 T122 A123 T124 Y172 Y224 E248 G249 F297
• Binding residue (residue number reindexed from 1): F17 T77 T78 T99 A100 T101 Y149 Y201 E225 G226 F274
• Annotation score: 4

Gene Ontology

Biological Process

• GO:0006865 amino acid transport

External links

• PDB: RCSB:4n0q, PDBe:4n0q, PDBj:4n0q
• PDBsum: 4n0q
• UniProt: Q8YEE8|LIVB3_BRUME Leu/Ile/Val-binding protein homolog 3 (Gene Name=BMEI1930)