Structure of PDB 4pkb Chain A Binding Site BS01

Receptor Information
>4pkb Chain A (length=357) Species: 160510 (Solanum cardiophyllum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LGEMVTVLSIDGGGIRGIIPATILEFLEGQLQEMDNNADARLADYFDVIG
GTSTGGLLTAMISTPNENNRPFAAAKEIVPFYFEHGPQIFNPSGQILGPK
YDGKYLMQVLQEKLGETRVHQALTEVVISSFDIKTNKPVIFTKSNLANSP
ELDAKMYDISYSTAAAPTYFPPHYFVTNTSNGDEYEFNLVDGAVATVADP
ALLSISVATRLAQKDPAFASIRSLNYKKMLLLSLGTGTTSEFDKTYTAKE
AATWTAVHWMLVIQKMTDAASSYMTDYYLSTAFQALDSKNNYLRVQENAL
TGTTTEMDDASEANMELLVQVGENLLKKPVSEDNPETYEEALKRFAKLLS
DRKKLRA
Ligand information
Ligand IDMAY
InChIInChI=1S/C21H36FO2P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(22,23)24-2/h7-8,10-11,13-14,16-17H,3-6,9,12,15,18-21H2,1-2H3/b8-7-,11-10-,14-13-,17-16-/t25-/m0/s1
InChIKeyKWKZCGMJGHHOKJ-WTIHWRCNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC[P@](=O)(OC)F
CACTVS 3.370CCCCCC=CCC=CCC=CCC=CCCCC[P](F)(=O)OC
OpenEye OEToolkits 1.7.0CCCCCC=CCC=CCC=CCC=CCCCCP(=O)(OC)F
CACTVS 3.370CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC[P@](F)(=O)OC
ACDLabs 12.01FP(=O)(OC)CCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
FormulaC21 H36 F O2 P
NameMETHYL ARACHIDONYL FLUOROPHOSPHONATE;
MAFP
ChEMBL
DrugBankDB02465
ZINCZINC000017654246
PDB chain4pkb Chain A Residue 401 [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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PDB4pkb Crystal Structure of Patatin-17 in Complex with Aged and Non-Aged Organophosphorus Compounds.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		G36 G37 G38 S77 T78 D215
Binding residue
(residue number reindexed from 1)		G12 G13 G14 S53 T54 D191
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.94,IC50=0.116uM
Enzymatic activity
Enzyme Commision number 3.1.1.-
Gene Ontology
Biological Process
GO:0006629 lipid metabolic process

View graph for
Biological Process
External links
PDB RCSB:4pkb, PDBe:4pkb, PDBj:4pkb
PDBsum4pkb
PubMed25248161
UniProtQ8LPW4|PAT17_SOLCD Patatin-17

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