Structure of PDB 1z17 Chain A Binding Site BS01

Receptor Information
>1z17 Chain A (length=344) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EDIKVAVVGAMSGPVAQYGDQEFTGAEQAVADINAKGGIKGNKLQIVKYD
DACDPKQAVAVANKVVNDGIKYVIGHLCSSSTQPASDIYEDEGILMITPA
ATAPELTARGYQLILRTTGLDSDQGPTAAKYILEKVKPQRIAIVHDKQQY
GEGLARAVQDGLKKGNANVVFFDGITAGEKDFSTLVARLKKENIDFVYYG
GYHPEMGQILRQARAAGLKTQFMGPEGVANVSLSNIAGESAEGLLVTKPK
NYDQVPANKPIVDAIKAKKQDPSGAFVWTTYAALQSLQAGLNQSDDPAEI
AKYLKANSVDTVMGPLTWDEKGDLKGFEFGVFDWHANGTATDAK
Ligand information
Ligand IDILE
InChIInChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
InChIKeyAGPKZVBTJJNPAG-WHFBIAKZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC[C@H](C)[C@@H](C(=O)O)N
OpenEye OEToolkits 1.5.0CCC(C)C(C(=O)O)N
CACTVS 3.341CC[CH](C)[CH](N)C(O)=O
ACDLabs 10.04O=C(O)C(N)C(C)CC
CACTVS 3.341CC[C@H](C)[C@H](N)C(O)=O
FormulaC6 H13 N O2
NameISOLEUCINE
ChEMBLCHEMBL1233584
DrugBankDB00167
ZINCZINC000003581355
PDB chain1z17 Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1z17 Ligand-free and -bound structures of the binding protein (LivJ) of the Escherichia coli ABC leucine/isoleucine/valine transport system: trajectory and dynamics of the interdomain rotation and ligand specificity.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		Y18 L77 C78 S79 A100 A101 T102 Y150 Y202 E226 F276
Binding residue
(residue number reindexed from 1)		Y18 L77 C78 S79 A100 A101 T102 Y150 Y202 E226 F276
Annotation score4
Binding affinityMOAD: Kd=0.9uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006865 amino acid transport
GO:0015803 branched-chain amino acid transport
GO:0015818 isoleucine transport
GO:0015820 L-leucine transport
GO:0015829 valine transport
Cellular Component
GO:0016020 membrane
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space
GO:0055052 ATP-binding cassette (ABC) transporter complex, substrate-binding subunit-containing

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1z17, PDBe:1z17, PDBj:1z17
PDBsum1z17
PubMed15850393
UniProtP0AD96|LIVJ_ECOLI Leu/Ile/Val-binding protein (Gene Name=livJ)

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