Structure of PDB 4ubt Chain B Binding Site BS02

Receptor Information
>4ubt Chain B (length=392) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMGYPVIVEATRSPIGKRNGWLSGLHATELLGAVQKAVVDKAGIQSGLHA
GDVEQVIGGCVTQFGEQSNNISRVAWLTAGLPEHVGATTVDCQSGSGQQA
NHLIAGLIAAGAIDVGIACGIEAMSRVGLGANAGPDRSLIRAQSWDIDLP
NQFEAAERIAKRRGITREDVDVFGLESQRRAQRAWAEGRFDREISPIQAP
VLDEQNQPTGERRLVFRDQGLRETTMAGLGELKPVLEGGIHTAGTSSQIS
DGAAAVLWMDEAVARAHGLTPRARIVAQALVGAEPYYHLDGPVQSTAKVL
EKAGMKIGDIDIVEINEAFASVVLSWARVHEPDMDRVNVNGGAIALGHPV
GCTGSRLITTALHELERTDQSLALITMCAGGALSTGTIIERI
Ligand information
Ligand ID3G6
InChIInChI=1S/C22H32O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h12-13,16-19H,4-11H2,1-3H3,(H,24,25)/t13-,16-,17+,18-,19-,21-,22+/m0/s1
InChIKeyQETBTXOVEBTJQH-WAMTXRNCSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH]([CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C)C(O)=O
OpenEye OEToolkits 1.9.2CC(C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(=O)O
ACDLabs 12.01O=C(O)C(C)C4CCC3C2C(C1(C(=CC(=O)CC1)CC2)C)CCC34C
OpenEye OEToolkits 1.9.2C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)O
CACTVS 3.385C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O
FormulaC22 H32 O3
Name(2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid (non-preferred name)
ChEMBL
DrugBank
ZINCZINC000005763280
PDB chain4ubt Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ubt FadA5 a Thiolase from Mycobacterium tuberculosis: A Steroid-Binding Pocket Reveals the Potential for Drug Development against Tuberculosis.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Q92 S93 R136 Q151 A378 G379
Binding residue
(residue number reindexed from 1)		Q93 S94 R137 Q152 A379 G380
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S93 H347 C377 G379
Catalytic site (residue number reindexed from 1) S94 H348 C378 G380
Enzyme Commision number 2.3.1.16: acetyl-CoA C-acyltransferase.
Gene Ontology
Molecular Function
GO:0003988 acetyl-CoA C-acyltransferase activity
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0042802 identical protein binding
Biological Process
GO:0006635 fatty acid beta-oxidation
GO:0006707 cholesterol catabolic process
GO:0008203 cholesterol metabolic process
GO:0010124 phenylacetate catabolic process
GO:0016042 lipid catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4ubt, PDBe:4ubt, PDBj:4ubt
PDBsum4ubt
PubMed25482540
UniProtI6XHI4|FADA5_MYCTU Steroid 3-ketoacyl-CoA thiolase (Gene Name=fadA5)

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