Structure of PDB 2bac Chain A Binding Site BS02

Receptor Information
>2bac Chain A (length=423) Species: 1747 (Cutibacterium acnes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SISKDSRIAIIGAGPAGLAAGMYLEQAGFHDYTILERTDHVGGKCHSPNY
HGRRYEMGAIMGVPSYDTIQEIMDRTGDKVDGPKLRREFLHEDGEIYVPE
KDPVRGPQVMAAVQKLGQLLATKYQGYDANGHYNKVHEDLMLPFDEFLAL
NGCEAARDLWINPFTAFGYGHFDNVPAAYVLKYLDFVTMMSFAKGDLWTW
ADGTQAMFEHLNATLEHPAERNVDITRITREDGKVHIHTTDWDRESDVLV
LTVPLEKFLDYSDADDDEREYFSKIIHQQYMVDACLVKEYPTISGYVPDN
MRPERLGHVMVYYHRWADDPHQIITTYLLRNHPDYADKTQEECRQMVLDD
METFGHPVEKIIEEQTWYYFPHVSSEDYKAGWYEKVEGMQGRRNTFYAGE
IMSFGNFDEVCHYSKDLVTRFFV
Ligand information
Ligand IDODT
InChIInChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-8H,2,9-17H2,1H3,(H,19,20)/b4-3-,6-5+,8-7+
InChIKeyZSXWVPXJLXTOQQ-ZRGCPWHVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC=CC=CC=CCCCCCCCCCC(=O)O
ACDLabs 10.04O=C(O)CCCCCCCCC\C=C\C=C\C=C/CC
CACTVS 3.341CCC=CC=CC=CCCCCCCCCCC(O)=O
CACTVS 3.341CC\C=C/C=C/C=C/CCCCCCCCCC(O)=O
OpenEye OEToolkits 1.5.0CC\C=C/C=C/C=C/CCCCCCCCCC(=O)O
FormulaC18 H30 O2
Name(11E,13E,15Z)-OCTADECA-11,13,15-TRIENOIC ACID;
11-TRANS-13-TRANS-15-CIS-OCTADECATRIENOIC ACID
ChEMBL
DrugBankDB04747
ZINC
PDB chain2bac Chain A Residue 1001 [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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PDB2bac Structure and mechanism of the Propionibacterium acnes polyunsaturated fatty acid isomerase
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I61 M62 Y67 L86 R87 R88 F168 Y170 Y184 Y281 S295 Y297 V312 Y328
Binding residue
(residue number reindexed from 1)		I60 M61 Y66 L85 R86 R87 F167 Y169 Y183 Y280 S294 Y296 V311 Y327
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) M62
Catalytic site (residue number reindexed from 1) M61
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:2bac, PDBe:2bac, PDBj:2bac
PDBsum2bac
PubMed16477020
UniProtQ6A8X5

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