Structure of PDB 8de3 Chain A Binding Site BS01

Receptor Information
>8de3 Chain A (length=539) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RETWGKKVDFLLSVIGYAVDLGNVWRFPYICYQNGGGAFLLPYTIMAIFG
GIPLFYMELALGQYHRNGCISIWRKICPIFKGIGFAICVIAFYIASYYNT
IMAWALYYLISSFTDQLPWTSCKNSWNTGNCTNYFSEDNVTWMLHSTSPA
EEFYTRHVLQIHRSKGLQDLGGISWQLALCIMLIFTIIYFSIWKGVKTSG
KVVWVTATFPYIILSILLVRGATLPGAWRGVLFYLKPNWQKLLETGVWVD
AAAQIFFSLGPGFGVLLAFASYNKFNNNCYQDALVTSVVNCMTSFVSGFV
IFTVLGYMAEMRNEDVSEVAKDAGPSLLFITYAEAIANMPASTFFAIIFF
LMLITLGLDSTFAGLEGVITAVLDEFPHFWSKRREWLALGVVITCFLGSL
ITLTFGGAYVVKLLEEFATGPAVLTVALIEAVAVFWFYGITQFCSDVKEM
LGFSPGWFWRICWVAISPLFLVFIICSFLMSPPQLWLFQYNYPQWSIILG
YCIGTSSFICIPTYITYRLIITPGTLKERIVKGITPETP
Ligand information
Ligand IDCOC
InChIInChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
InChIKeyZPUCINDJVBIVPJ-LJISPDSOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1C2CCC1C(C(C2)OC(=O)c3ccccc3)C(=O)OC
CACTVS 3.341COC(=O)[C@H]1[C@H](C[C@@H]2CC[C@H]1N2C)OC(=O)c3ccccc3
CACTVS 3.341COC(=O)[CH]1[CH](C[CH]2CC[CH]1N2C)OC(=O)c3ccccc3
OpenEye OEToolkits 1.5.0C[N@]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(=O)OC
ACDLabs 10.04O=C(OC)C3C1N(C)C(CC1)CC3OC(=O)c2ccccc2
FormulaC17 H21 N O4
NameCOCAINE
ChEMBLCHEMBL370805
DrugBankDB00907
ZINCZINC000003875336
PDB chain8de3 Chain A Residue 1004 [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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PDB8de3 Native serotonin transporter in complex with 15B8 Fab antibody in the presence of cocaine
Resolution3.3 Å
Binding residue
(original residue number in PDB)		Y132 D135 A206 F372 F378 S475 G479 T534
Binding residue
(residue number reindexed from 1)		Y17 D20 A91 F257 F263 S360 G364 T419
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:8de3, PDBe:8de3, PDBj:8de3
PDBsum8de3
PubMed
UniProtF1RN70

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