Structure of PDB 2byo Chain A Binding Site BS04

Receptor Information
>2byo Chain A (length=183) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDPALLAEIRQSLDATKGLTSVHVAVRTTGKVDSLLGITSADVDVRANPL
AAKGVCTYNDEQGVPFRVQGDNISVKLFDDWSNLGSISELSTSRVGVTQL
LSGVTNLQAQGTEVIDGISTTKITGTIPASSVKMLDPGAKSARPATVWIA
QDGSHHLVRASIDLGSGSIQLTQSKWNEPVNVD
Ligand information
Ligand IDHXA
InChIInChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyMBMBGCFOFBJSGT-KUBAVDMBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O
CACTVS 3.341CCC=CCC=CCC=CCC=CCC=CCC=CCCC(O)=O
CACTVS 3.341CC/C=C\C\C=C/C/C=C\C\C=C/C/C=C\C\C=C/CCC(O)=O
OpenEye OEToolkits 1.5.0CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O
ACDLabs 10.04O=C(O)CC\C=C/C/C=C\C\C=C/C\C=C/C\C=C/C\C=C/CC
FormulaC22 H32 O2
NameDOCOSA-4,7,10,13,16,19-HEXAENOIC ACID
ChEMBLCHEMBL367149
DrugBankDB03756
ZINCZINC000004474564
PDB chain2byo Chain A Residue 1215 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2byo Lppx is a Lipoprotein Required for the Translocation of Phthiocerol Dimycocerosates to the Surface of Mycobacterium Tuberculosis.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		V121 Q123
Binding residue
(residue number reindexed from 1)		V97 Q99
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005319 lipid transporter activity
Biological Process
GO:0006869 lipid transport
GO:0071770 DIM/DIP cell wall layer assembly
Cellular Component
GO:0005576 extracellular region
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall
GO:0009986 cell surface

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2byo, PDBe:2byo, PDBj:2byo
PDBsum2byo
PubMed16541102
UniProtP9WK65|LPPX_MYCTU Putative phthiocerol dimycocerosate transporter LppX (Gene Name=lppX)

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