Structure of PDB 6aef Chain A Binding Site BS01

Receptor Information
>6aef Chain A (length=458) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FSITTLRDWTPDPGSIICWHASPTAKAKARQAPISEVPPSYQQAQHLRRY
RDHVARGLDMSRLMIFTWDLPGRCNIRAMNYAINAHLRRHDTYHSWFEFD
NAEHIVRHTIADPADIEVVQAEHQNMTSAELRHHIATPQPLQWDCFLFGI
IQSDDHFTFYASIAHLCVDPMIVGVLFIEIHMMYSALVGGDPPIELPPAG
RYDDHCVRQYADTAALTLDSARVRRWVEFAANNDGTLPHFPLPLGDLSVP
HTGKLLTETLMDEQQGERFEAACVAAGARFSGGVFACAALAERELTNCET
FDVVTTTDTRRTPTELRTTGWFTGLVPITVPVASGLFDSAARVAQISFDS
GKDLATVPFDRVLELARPETGLRPPRPGNFVMSFLDASIAPLSTVANSDL
NFRIYDEGRVSHQVSMWVNRYQHQTTVTVLFPDNPIASESVANYIAAMKS
IYIRTADG
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain6aef Chain A Residue 503 [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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PDB6aef A novel mutation alters the stability of PapA2 resulting in the complete abrogation of sulfolipids in clinical mycobacterial strains.
Resolution2.16 Å
Binding residue
(original residue number in PDB)		C19 H21 H124 H135
Binding residue
(residue number reindexed from 1)		C18 H20 H123 H134
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.288: 2-O-sulfo trehalose long-chain-acyltransferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
Biological Process
GO:0006629 lipid metabolic process
GO:0008610 lipid biosynthetic process
GO:0046506 sulfolipid biosynthetic process
GO:0071555 cell wall organization

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6aef, PDBe:6aef, PDBj:6aef
PDBsum6aef
PubMed
UniProtP9WIK7|PAPA2_MYCTU Trehalose-2-sulfate acyltransferase PapA2 (Gene Name=papA2)

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