Structure of PDB 7q2d Chain A Binding Site BS02

Receptor Information
>7q2d Chain A (length=286) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRFEDIQAHYDVSDDFFALFQDPTRTYSCAYFEPPELTLEEAQYAKVDLN
LDKLDLKPGMTLLDIGCGWGTTMRRAVERFDVNVIGLTLSKNQHARCEQV
LASIDTNRSRQVLLQGWEDFAEPVDRIVSIEAFEHFGHENYDDFFKRCFN
IMPADGRMTVQSSVSYHPYEMAARGKKLSFETARFIKFIVTEIFPGGRLP
STEMMVEHGEKAGFTVPEPLSLRPHYIKTLRIWGDTLQSNKDKAIEVTSE
EVYNRYMKYLRGCEHYFTDEMLDCSLVTYLKPGAAA
Ligand information
Ligand IDZZT
InChIInChI=1S/C8H11NO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,9H2,1-2H3
InChIKeyWXWCDTXEKCVRRO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352COc1ccc(C)cc1N
ACDLabs 10.04O(c1ccc(cc1N)C)C
OpenEye OEToolkits 1.6.1Cc1ccc(c(c1)N)OC
FormulaC8 H11 N O
Name2-METHOXY-5-METHYLANILINE
ChEMBLCHEMBL398755
DrugBank
ZINCZINC000000157578
PDB chain7q2d Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7q2d Fragment-Based Ligand Discovery Applied to the Mycolic Acid Methyltransferase Hma (MmaA4) from Mycobacterium tuberculosis : A Crystallographic and Molecular Modelling Study.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		R40 W84 R111
Binding residue
(residue number reindexed from 1)		R25 W69 R96
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.-
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008168 methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
Biological Process
GO:0006629 lipid metabolic process
GO:0008610 lipid biosynthetic process
GO:0032259 methylation
GO:0071768 mycolic acid biosynthetic process
Cellular Component
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7q2d, PDBe:7q2d, PDBj:7q2d
PDBsum7q2d
PubMed34959681
UniProtQ79FX8|MMAA4_MYCTU Hydroxymycolate synthase MmaA4 (Gene Name=mmaA4)

[Back to BioLiP]