Structure of PDB 8vby Chain A Binding Site BS03

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

Y01

InChI

InChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1

InChIKey

WLNARFZDISHUGS-MIXBDBMTSA-N

SMILES

Software	SMILES
CACTVS 3.352	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCC(O)=O
OpenEye OEToolkits 1.6.1	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCC(=O)O)C)C
OpenEye OEToolkits 1.6.1	CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)C
CACTVS 3.352	CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC(=O)CCC(O)=O

Formula

C31 H50 O4

Name

CHOLESTEROL HEMISUCCINATE

PDB chain

8vby Chain A Residue 710 [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)	L70 I352
Binding residue (residue number reindexed from 1)	L13 I285
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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