Structure of PDB 4q6b Chain A Binding Site BS01

Receptor Information

>4q6b Chain A (length=335) Species: 272564 (Desulfitobacterium hafniense DCB-2)

EEIFIGVAWPFASLDDLFAEGLELAVQEINEQGGVQGRKLSLVKADDEAE
LEKGLAIAQAFADNAGIQAVIGHRNSFISIPAASIYDQAGLVMLSPASTS
PDLTDHGYIHVFRNIPSDQEIARQLAIYLAEQGHERMVIYYTDDSYGNGL
ANAFEDYARAQGITIVDRFNYYGNLKDLERLYDKWQAFGMDGIFIAKTAT
GGGTEFLVDAKSVGIEVPLIAGNSWDAMTAEGLLVGSFFNPQRPDSRTQD
FVEAFRREYGQPPTSYAAAGYDAVILLAEALEKSDLTHPATLAQGLRDLG
PWEGVMGMHRFDGRGDDIGDLVVLKKMKDGRFEYL

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: 4q6b Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4q6b Crystal Structure of ABC Transporter Substrate-Binding Protein fromDesulfitobacterium hafniense complex with Leu
• Resolution: 1.667 Å
• Binding residue (original residue number in PDB): R79 N80 S81 A102 S103 T104 Y282
• Binding residue (residue number reindexed from 1): R74 N75 S76 A97 S98 T99 Y266
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

Biological Process

• GO:0006865 amino acid transport

External links

• PDB: RCSB:4q6b, PDBe:4q6b, PDBj:4q6b
• PDBsum: 4q6b
• UniProt: B8FZ96