Structure of PDB 3ppi Chain A Binding Site BS01

Receptor Information

>3ppi Chain A (length=258) Species: 243243 (Mycobacterium avium 104)

TIKQFEGASAIVSGGAGGLGEATVRRLHADGLGVVIADLAAEKGKALADE
LGNRAEFVSTNVTSEDSVLAAIEAANQLGRLRYAVVAHGGFGVAQRIVQR
DGSPADMGGFTKTIDLYLNGTYNVARLVAASIAAAEPRENGERGALVLTA
SIAGYEGQIGQTAYAAAKAGVIGLTIAAARDLSSAGIRVNTIAPGTMKTP
IMESVGEEALAKFAANIPFPKRLGTPDEFADAAAFLLTNGYINGEVMRLD
GAQRFTPK

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 3ppi Chain A Residue 300

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3ppi Increasing the structural coverage of tuberculosis drug targets.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): A49 G53 A56
• Binding residue (residue number reindexed from 1): A48 G52 A55
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): G19 S152 Y165 K169 K199
• Catalytic site (residue number reindexed from 1): G18 S151 Y164 K168 K198
• Enzyme Commision number: 1.1.1.178: 3-hydroxy-2-methylbutyryl-CoA dehydrogenase.
  1.1.1.35: 3-hydroxyacyl-CoA dehydrogenase.

Gene Ontology

Molecular Function

• GO:0003857 3-hydroxyacyl-CoA dehydrogenase activity
• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding
• GO:0047015 3-hydroxy-2-methylbutyryl-CoA dehydrogenase activity

External links

• PDB: RCSB:3ppi, PDBe:3ppi, PDBj:3ppi
• PDBsum: 3ppi
• PubMed: 25613812
• UniProt: A0A0H3A4S5