Structure of PDB 5oce Chain B Binding Site BS01

Receptor Information
>5oce Chain B (length=252) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGPEQLRRNLARVVGKPPADVPDDLIRASLASYARYWREAFRLPAMDHGR
LGEQLDVIDIDHLWSALDAGRGAVLALPHSGNWDMAGVWLVQNYGPFTTV
AERLKPESLYRRFVEYRESLGFEVLPLTGGERPPFEVLAERLTDNRPICL
MAERDLTRSGVQVDFFGEATRMPAGPAKLAIETGAALFPVHCWFEGDGWG
MRVYPELDTSSGDVTAITQALADRFAANIATYPADWHMLQPQWIADLSDE
RR
Ligand information
Ligand ID9R2
InChIInChI=1S/C22H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(23)28-16-17-19(24)20(25)21(26)22(27)29-17/h17,19-22,24-27H,2-16H2,1H3/t17-,19-,20+,21+,22+/m1/s1
InChIKeyJTWNPFJEQQORKD-ICGSVKGVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)O)O)O)O
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O
FormulaC22 H42 O7
Name[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl hexadecanoate
ChEMBL
DrugBank
ZINC
PDB chain5oce Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5oce The Molecular Mechanism of Substrate Recognition and Catalysis of the Membrane Acyltransferase PatA from Mycobacteria.
Resolution2.41 Å
Binding residue
(original residue number in PDB)		W84 H126 W130 A133 F144 F160 R164 C196
Binding residue
(residue number reindexed from 1)		W37 H79 W83 A86 F97 F113 R117 C149
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.1.265: phosphatidylinositol dimannoside acyltransferase.
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0016746 acyltransferase activity
Biological Process
GO:0008654 phospholipid biosynthetic process
GO:0009247 glycolipid biosynthetic process
GO:0046488 phosphatidylinositol metabolic process
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5oce, PDBe:5oce, PDBj:5oce
PDBsum5oce
PubMed29185694
UniProtA0QWG5|ACYLT_MYCS2 Phosphatidylinositol mannoside acyltransferase (Gene Name=patA)

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