Structure of PDB 8vby Chain A Binding Site BS01

Receptor Information

>8vby Chain A (length=553) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QDRETWGKKIDFLLSVIGFAVDLANVWRFPYLCYKNGGGAFLVPYLLFMV
IAGMPLFYMELALGQFNREGAAGVWKICPILKGVGFTVILISLYVGFFYN
VIIAWALHYLFSSFTTELPWIHCNNSWNSPNCSDAHPNDTFGTTPAAEYF
ERGVLHLHQSHGIDDLGPPRWQLTACLVLVYVLLYFSLWKGVKTSGKVVW
ITATMPYVVLTALLLRGVTLPGAIDGIRAYLSVDFYRLCEASVWIDAATQ
VCFSLGVGFGVLIAFSSYNKFTNNCYRDAIVTTSINSLTSFSSGFVVFSF
LGYMAQKHSVPIGDVAKDGPGLIFIIYPEAIATLPLSSAWAVVFFIMLLT
LGIDSAMGGMESVITGLIDEFQLLHRHRELFTLFIVLATFLLSLFCVTNG
GIYVFTLLDHFAAGTSILFGVLIEAIGVAWFYGVGQFSDDIQQMTGQRPS
LYWRLCWKLVSPCFLLFVVVVSIVTFRPPHYGAYIFPDWANALGWVIATS
SMAMVPIYAAYKFCSLPGSFREKLAYAIAPEKDRELVDRGEVRQFTLRHW
LKV

Ligand information

Ligand ID

42L

InChI

InChI=1S/C16H20FNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1

InChIKey

QUSLQENMLDRCTO-YJNKXOJESA-N

SMILES

Software	SMILES
ACDLabs 12.01	Fc1ccc(cc1)C3CC2N(C)C(CC2)C3C(=O)OC
OpenEye OEToolkits 1.9.2	CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c3ccc(cc3)F)C(=O)OC
CACTVS 3.385	COC(=O)[CH]1[CH]2CC[CH](C[CH]1c3ccc(F)cc3)N2C
OpenEye OEToolkits 1.9.2	CN1C2CCC1C(C(C2)c3ccc(cc3)F)C(=O)OC
CACTVS 3.385	COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c3ccc(F)cc3)N2C

Formula

C16 H20 F N O2

Name

methyl (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

PDB chain

8vby Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8vby Structure of the human dopamine transporter and mechanisms of inhibition
Resolution	3.19 Å
Binding residue (original residue number in PDB)	F76 D79 V152 Y156 F326 S422
Binding residue (residue number reindexed from 1)	F19 D22 V95 Y99 F259 S355
Annotation score	1

External links

PDB	RCSB:8vby, PDBe:8vby, PDBj:8vby
PDBsum	8vby
PubMed	39112705
UniProt	Q01959\|SC6A3_HUMAN Sodium-dependent dopamine transporter (Gene Name=SLC6A3)

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