Structure of PDB 3mha Chain A Binding Site BS01

Receptor Information
>3mha Chain A (length=195) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPLPDAKPLVEEATAQTKALKSAHMVLTVNGKIPGLSLKTLSGDLTTNPT
AATGNVKLTLGGSDIDADFVVFDGILYATLTPNQWSDFGPAADIYDPAQV
LNPDTGLANVLANFADAKAEGRDTINGQNTIRISGKVSAQAVNQIAPPFN
ATQPVPATVWIQETGDHQLAQAQLDRGSGNSVQMTLSKWGEKVQV
Ligand information
Ligand IDZ69
InChIInChI=1S/C72H141O24P/c1-5-8-11-14-17-19-21-23-25-27-29-35-41-46-57(75)89-51-55-60(78)62(80)67(85)72(93-55)95-69-65(83)63(81)64(82)68(94-71-66(84)61(79)59(77)54(48-73)92-71)70(69)96-97(86,87)90-50-53(91-58(76)47-42-37-30-28-26-24-22-20-18-15-12-9-6-2)49-88-56(74)45-40-36-32-31-34-39-44-52(4)43-38-33-16-13-10-7-3/h52-85H,5-51H2,1-4H3,(H,86,87)/t52-,53+,54-,55-,56-,57+,58-,59-,60+,61-,62-,63-,64+,65+,66-,67-,68+,69-,70-,71-,72+/m0/s1
InChIKeyBAUIYLWUNSEMCF-OVJHHBNUSA-N
SMILES
SoftwareSMILES
CCCCCCCCCCCCCCC[C@H](O)OC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]3O)[C@@H]2O[P](O)(=O)OC[C@@H](CO[C@H](O)CCCCCCCC[C@@H](C)CCCCCCCC)O[C@H](O)CCCCCCCCCCCCCCC)[C@@H](O)[C@@H](O)[C@@H]1O
CACTVS 3.370CCCCCCCCCCCCCCC[CH](O)OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH]2O[P](O)(=O)OC[CH](CO[CH](O)CCCCCCCC[CH](C)CCCCCCCC)O[CH](O)CCCCCCCCCCCCCCC)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCCCC(O)OCC1C(C(C(C(O1)OC2C(C(C(C(C2OP(=O)(O)OCC(COC(CCCCCCCCC(C)CCCCCCCC)O)OC(CCCCCCCCCCCCCCC)O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O)O
ACDLabs 12.01O=P(OCC(OC(O)CCCCCCCCCCCCCCC)COC(O)CCCCCCCCC(C)CCCCCCCC)(O)OC3C(OC1OC(C(O)C(O)C1O)COC(O)CCCCCCCCCCCCCCC)C(O)C(O)C(O)C3OC2OC(CO)C(O)C(O)C2O
CCCCCCCCCCCCCCC[C@H](O)OC[C@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@H]([C@H]([C@@H]2O[P@](=O)(O)OC[C@@H](CO[C@@H](CCCCCCCC[C@@H](C)CCCCCCCC)O)O[C@@H](CCCCCCCCCCCCCCC)O)O[C@H]3[C@H]([C@H]([C@H]([C@@H](O3)CO)O)O)O)O)O)O)O)O)O
FormulaC72 H141 O24 P
Name
ChEMBL
DrugBank
ZINC
PDB chain3mha Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3mha Mycobacterium tuberculosis lipoprotein LprG (Rv1411c) binds triacylated glycolipid agonists of Toll-like receptor 2.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		M60 L62 G70 S72 L73 F104 F123 D128 Y130 P132
Binding residue
(residue number reindexed from 1)		M25 L27 G35 S37 L38 F69 F88 D93 Y95 P97
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008289 lipid binding
GO:0035091 phosphatidylinositol binding
GO:0051861 glycolipid binding
Biological Process
GO:0006869 lipid transport
GO:0046677 response to antibiotic
Cellular Component
GO:0005576 extracellular region
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall
GO:0009986 cell surface
GO:0097691 bacterial extracellular vesicle

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3mha, PDBe:3mha, PDBj:3mha
PDBsum3mha
PubMed20694006
UniProtP9WK45|LPRG_MYCTU Lipoarabinomannan carrier protein LprG (Gene Name=lprG)

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