Structure of PDB 2ev2 Chain A Binding Site BS02

Receptor Information
>2ev2 Chain A (length=186) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANIDDLLGDLGGTARAERAKLVEWLLEQGITPDEIRATNPPLLLATRHLV
GDDGTYVSAREISENYGVDLELLQRVQRAVGLARVDDPDAVVHMRADGEA
AARAQRFVELGLNPDQVVLVVRVLAEGLSHAAEAMRYTALEAIMRPGATE
LDIAKGSQALVSQIVPLLGPMIQDMLFMQLRHMMET
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 chain2ev2 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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PDB2ev2 The structure of the regulatory domain of the adenylyl cyclase Rv1264 from Mycobacterium tuberculosis with bound oleic acid
Resolution2.35 Å
Binding residue
(original residue number in PDB)		L53 T56 R57 M145 M181
Binding residue
(residue number reindexed from 1)		L43 T46 R47 M135 M171
Annotation score1
Enzymatic activity
Enzyme Commision number 4.6.1.1: adenylate cyclase.
External links
PDB RCSB:2ev2, PDBe:2ev2, PDBj:2ev2
PDBsum2ev2
PubMed17482646
UniProtP9WMU9|Y1264_MYCTU pH-sensitive adenylate cyclase Rv1264 (Gene Name=Rv1264)

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