Structure of PDB 7ags Chain A Binding Site BS01

Receptor Information
>7ags Chain A (length=427) Species: 233413 (Mycobacterium tuberculosis variant bovis AF2122/97) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HSSPRLFMLSSTSSDALRQTARQLATWVEEHQDCVAASDLAYTLARGRAH
RPVRTAVVAANLPELVEGLREVADGDALYDAAVGHGDRGPVWVFSGQGSQ
WAAMGTQLLASEPVFAATIAKLEPVIAAESGFSVTEAITAQQTVTGIDKV
QPAVFAVQVALAATMEQTYGVRPGAVVGHSMGESAAAVVAGALSLEDAAR
VICRRSKLMTRIAGAGAMGSVELPAKQVNSELMARGIDDVVVSVVASPQS
TVIGGTSDTVRDLIARWEQRDVMAREVAVDVASHSPQVDPILDDLAAALA
DIAPMTPKVPYYSATLFDPREQPVCDGAYWVDNLRNTVQFAAAVQAAMED
GYRVFAELSPHPLLTHAVEQTGRSLDMSVAALAGMRREQPLPHGLRGLLT
ELHRAGAALDYSALYPAGRLVDAPLPA
Ligand information
Ligand IDDXX
InChIInChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
InChIKeyZIYVHBGGAOATLY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C(=O)O)C(=O)O
ACDLabs 10.04O=C(O)C(C(=O)O)C
FormulaC4 H6 O4
NameMETHYLMALONIC ACID
ChEMBLCHEMBL1232416
DrugBankDB04183
ZINCZINC000000901289
PDB chain7ags Chain A Residue 901 [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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PDB7ags Molecular Basis for Extender Unit Specificity of Mycobacterial Polyketide Synthases.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		G539 S623 R648 S726 H727
Binding residue
(residue number reindexed from 1)		G96 S180 R205 S283 H284
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q540 S623 M624 R648 H727 N776
Catalytic site (residue number reindexed from 1) Q97 S180 M181 R205 H284 N333
Enzyme Commision number 2.3.1.111: mycocerosate synthase.
Gene Ontology
Molecular Function
GO:0016740 transferase activity

View graph for
Molecular Function
External links
PDB RCSB:7ags, PDBe:7ags, PDBj:7ags
PDBsum7ags
PubMed33237724
UniProtQ02251|MCAS_MYCBO Mycocerosic acid synthase (Gene Name=mas)

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