Structure of PDB 2ev3 Chain B Binding Site BS02

Receptor Information
>2ev3 Chain B (length=185) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANIDDLLGDLGGTARAERAKLVEWLLEQGITPDEIRATNPPLLLATRHLV
GDDGTYVSAREISENYGVDLELLQRVQRAVGLARVDDPDAVVHMRADGEA
AARAQRFVELGLNPDQVVLVVRVLAEGLSHAAEAMRYTALEAIMRPGATE
LDIAKGSQALVSQIVPLLGPMIQDMLFMQLRHMME
Ligand information
Ligand IDOLA
InChIInChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-
InChIKeyZQPPMHVWECSIRJ-KTKRTIGZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCCCCCC\C=C/CCCCCCCC
CACTVS 3.341CCCCCCCCC=CCCCCCCCC(O)=O
CACTVS 3.341CCCCCCCC\C=C/CCCCCCCC(O)=O
OpenEye OEToolkits 1.5.0CCCCCCCCC=CCCCCCCCC(=O)O
OpenEye OEToolkits 1.5.0CCCCCCCC\C=C/CCCCCCCC(=O)O
FormulaC18 H34 O2
NameOLEIC ACID
ChEMBLCHEMBL8659
DrugBank
ZINCZINC000006845860
PDB chain2ev3 Chain A Residue 1002 [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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PDB2ev3 The structure of the regulatory domain of the adenylyl cyclase Rv1264 from Mycobacterium tuberculosis with bound oleic acid
Resolution2.68 Å
Binding residue
(original residue number in PDB)		F117 V130 V131
Binding residue
(residue number reindexed from 1)		F107 V120 V121
Annotation score1
Enzymatic activity
Enzyme Commision number 4.6.1.1: adenylate cyclase.
External links
PDB RCSB:2ev3, PDBe:2ev3, PDBj:2ev3
PDBsum2ev3
PubMed17482646
UniProtP9WMU9|Y1264_MYCTU pH-sensitive adenylate cyclase Rv1264 (Gene Name=Rv1264)

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