Structure of PDB 2bab Chain A Binding Site BS02

Receptor Information

>2bab Chain A (length=423) Species: 1747 (Cutibacterium acnes)

SISKDSRIAIIGAGPAGLAAGMYLEQAGFHDYTILERTDHVGGKCHSPNY
HGRRYEMGAIMGVPSYDTIQEIMDRTGDKVDGPKLRREFLHEDGEIYVPE
KDPVRGPQVMAAVQKLGQLLATKYQGYDANGHYNKVHEDLMLPFDEFLAL
NGCEAARDLWINPFTAFGYGHFDNVPAAYVLKYLDFVTMMSFAKGDLWTW
ADGTQAMFEHLNATLEHPAERNVDITRITREDGKVHIHTTDWDRESDVLV
LTVPLEKFLDYSDADDDEREYFSKIIHQQYMVDACLVKEYPTISGYVPDN
MRPERLGHVMVYYHRWADDPHQIITTYLLRNHPDYADKTQEECRQMVLDD
METFGHPVEKIIEEQTWYYFPHVSSEDYKAGWYEKVEGMQGRRNTFYAGE
IMSFGNFDEVCHYSKDLVTRFFV

Ligand information

• Ligand ID: ODD
• InChI: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+
• InChIKey: GKJZMAHZJGSBKD-NMMTYZSQSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CCCCCC=CC=CCCCCCCCCC(=O)O
  OpenEye OEToolkits 1.5.0: CCCCC\C=C/C=C/CCCCCCCCC(=O)O
  CACTVS 3.341: CCCCC\C=C/C=C/CCCCCCCCC(O)=O
  CACTVS 3.341: CCCCCC=CC=CCCCCCCCCC(O)=O
  ACDLabs 10.04: O=C(O)CCCCCCCC\C=C\C=C/CCCCC
• Formula: C18 H32 O2
• Name: (10E,12Z)-OCTADECA-10,12-DIENOIC ACID;
  10-TRANS-12-CIS-OCTADECADIENOIC ACID
• ChEMBL: CHEMBL1093743
• DrugBank: DB04746
• ZINC: ZINC000012504490
• PDB chain: 2bab Chain A Residue 1001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2bab Structure and mechanism of the Propionibacterium acnes polyunsaturated fatty acid isomerase
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): I61 M62 Y67 L86 R87 R88 F168 Y170 Y184 Y297
• Binding residue (residue number reindexed from 1): I60 M61 Y66 L85 R86 R87 F167 Y169 Y183 Y296
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): M62
• Catalytic site (residue number reindexed from 1): M61

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016491 oxidoreductase activity

External links

• PDB: RCSB:2bab, PDBe:2bab, PDBj:2bab
• PDBsum: 2bab
• PubMed: 16477020
• UniProt: Q6A8X5