Structure of PDB 5ocj Chain A Binding Site BS01

Receptor Information
>5ocj Chain A (length=275) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VEYLQVPSASMGRDIKVQFQGGGPHAVYLLDGLRAQDDYNGWDINTPAFE
EYYQSGLSVIMPVGGQSSFYTDWYQPSQSNGQNYTYKWETFLTREMPAWL
QANKGVSPTGNAAVGLSMSGGSALILAAYYPQQFPYAASLSGFLNPSEGW
WPTLIGLAMNDSGGYNANSMWGPSSDPAWKRNDPMVQIPRLVANNTRIWV
YCGNGTPSDLGGDNIPAKFLEGLTLRTNQTFRDTYAADGGRNGVFNFPPN
GTHSWPYWNEQLVAMKADIQHVLNG
Ligand information
Ligand ID9SW
InChIInChI=1S/C21H41O6P/c1-5-6-7-8-9-10-11-12-13-14-15-19(16-17-28(24,25)27-4)20(18(2)22)21(23)26-3/h19-20H,5-17H2,1-4H3,(H,24,25)/t19-,20+/m1/s1
InChIKeyVBHWHUMRWJDMHN-UXHICEINSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCC(CCP(=O)(O)OC)C(C(=O)C)C(=O)OC
OpenEye OEToolkits 2.0.6CCCCCCCCCCCC[C@H](CCP(=O)(O)OC)[C@H](C(=O)C)C(=O)OC
CACTVS 3.385CCCCCCCCCCCC[CH](CC[P](O)(=O)OC)[CH](C(C)=O)C(=O)OC
CACTVS 3.385CCCCCCCCCCCC[C@H](CC[P](O)(=O)OC)[C@H](C(C)=O)C(=O)OC
FormulaC21 H41 O6 P
Namemethoxy-[(3~{R})-3-[(2~{R})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]pentadecyl]phosphinic acid
ChEMBL
DrugBank
ZINC
PDB chain5ocj Chain A Residue 401 [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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PDB5ocj Cyclipostins and cyclophostin analogs inhibit the antigen 85C from
Resolution1.8 Å
Binding residue
(original residue number in PDB)		L40 S124 W265
Binding residue
(residue number reindexed from 1)		L33 S117 W258
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.82,IC50=15uM
Enzymatic activity
Enzyme Commision number 2.3.1.122: trehalose O-mycolyltransferase.
2.3.1.20: diacylglycerol O-acyltransferase.
Gene Ontology
Molecular Function
GO:0004144 diacylglycerol O-acyltransferase activity
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0035375 zymogen binding
GO:0050348 trehalose O-mycolyltransferase activity
Biological Process
GO:0006869 lipid transport
GO:0009247 glycolipid biosynthetic process
GO:0046677 response to antibiotic
GO:0071769 mycolate cell wall layer assembly
Cellular Component
GO:0005576 extracellular region
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:5ocj, PDBe:5ocj, PDBj:5ocj
PDBsum5ocj
PubMed29301937
UniProtP9WQN9|A85C_MYCTU Diacylglycerol acyltransferase/mycolyltransferase Ag85C (Gene Name=fbpC)

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