Structure of PDB 6ary Chain B Binding Site BS01

Receptor Information
>6ary Chain B (length=537) Species: 7165 (Anopheles gambiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NDPLVVNTDKGRIRGITVDAPSGKKVDVWLGIPYAQPPVGPLRFRHPRPA
EKWTGVLNTTTPPNSCVQIVDTVFGDFPGATMWNPNTPLSEDCLYINVVA
PRPRPKNAAVMLWIFGGSFYSGTATLDVYDHRALASEENVIVVSLQYRVA
SLGFLFLGTPEAPGNAGLFDQNLALRWVRDNIHRFGGDPSRVTLFGESAG
AVSVSLHLLSALSRDLFQRAILQSGSPTAPWALVSREEATLRALRLAEAV
GCPHEPSKLSDAVECLRGKDPHVLVNNEWGTLGICEFPFVPVVDGAFLDE
TPQRSLASGRFKKTEILTGSNTEEGYYFIIYYLTELLRKEEGVTVTREEF
LQAVRELNPYVNGAARQAIVFEYTDWTEPDNPNSNRDALDKMVGDYHFTC
NVNEFAQRYAEEGNNVYMYLYTHRSKGNPWPRWTGVMHGDEINYVFGEPL
NPTLGYTEDEKDFSRKIMRYWSNFAKTGNPNPNTASSEFPEWPKHTAHGR
HYLELGLNTSFVGRGPRLRQCAFWKKYLPQLVAATSN
Ligand information
Ligand IDBT7
InChIInChI=1S/C10H16F2N2O/c1-3-8(4-2)14-6-7(5-13-14)9(15)10(11)12/h5-6,8-10,15H,3-4H2,1-2H3/t9-/m0/s1
InChIKeyLKTXIVWHOJXFEW-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(CC)n1cc(cn1)[CH](O)C(F)F
CACTVS 3.385CCC(CC)n1cc(cn1)[C@H](O)C(F)F
OpenEye OEToolkits 2.0.6CCC(CC)n1cc(cn1)C(C(F)F)O
OpenEye OEToolkits 2.0.6CCC(CC)n1cc(cn1)[C@@H](C(F)F)O
ACDLabs 12.01n1n(C(CC)CC)cc(C(C(F)F)O)c1
FormulaC10 H16 F2 N2 O
Name(1S)-2,2-difluoro-1-[1-(pentan-3-yl)-1H-pyrazol-4-yl]ethan-1-ol
ChEMBL
DrugBank
ZINC
PDB chain6ary Chain B Residue 801 [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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PDB6ary Structure of the G119S Mutant Acetylcholinesterase of the Malaria Vector Anopheles gambiae Reveals Basis of Insecticide Resistance.
Resolution2.257 Å
Binding residue
(original residue number in PDB)		W245 G278 G279 S280 S360 A361 W393 Y489 F490 H600
Binding residue
(residue number reindexed from 1)		W83 G116 G117 S118 S198 A199 W231 Y327 F328 H438
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G279 S280 S360 A361 E486 H600
Catalytic site (residue number reindexed from 1) G117 S118 S198 A199 E324 H438
Enzyme Commision number 3.1.1.7: acetylcholinesterase.
Gene Ontology
Molecular Function
GO:0004104 cholinesterase activity

View graph for
Molecular Function
External links
PDB RCSB:6ary, PDBe:6ary, PDBj:6ary
PDBsum6ary
PubMed29276037
UniProtQ869C3|ACES_ANOGA Acetylcholinesterase (Gene Name=Ace)

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