Structure of PDB 8jtz Chain A Binding Site BS01

Receptor Information
>8jtz Chain A (length=530) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVDDILEQVGESGWFQKQAFLILCLLSAAFAPICVGIVFLGFTPDHHCQS
PGVAELSQRCGWSPAEELNYTVPGLGPAGEAFLGQCRRYEVDWNQSALSC
VDPLASLATNRSHLPLGPCQDGWVYDTPGSSIVTEFNLVCADSWKLDLFQ
SCLNAGFLFGSLGVGYFADRFGRKLCLLGTVLVNAVSGVLMAFSPNYMSM
LLFRLLQGLVSKGNWMAGYTLITEFVGSGSRRTVAIMYQMAFTVGLVALT
GLAYALPHWRWLQLAVSLPTFLFLLYYWCVPESPRWLLSQKRNTEAIKIM
DHIAQKNGKLPPADLKMLSLEEDVTEKLSPSFADLFRTPRLRKRTFILMY
LWFTDSVLYQGLILHMGATSGNLYLDFLYSALVEIPGAFIALITIDRVGR
IYPMAMSNLLAGAACLVMIFISPDLHWLNIIIMCVGRMGITIAIQMICLV
NAELYPTFVRNLGVMVCSSLCDIGGIITPFIVFRLREVWQALPLILFAVL
GLLAAGVTLLLPETKGVALPETMKDAENLG
Ligand information
Ligand IDSNL
InChIInChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1
InChIKeyLXMSZDCAJNLERA-ZHYRCANASA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)S[CH]1CC2=CC(=O)CC[C]2(C)[CH]3CC[C]4(C)[CH](CC[C]45CCC(=O)O5)[CH]13
CACTVS 3.341CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]45CCC(=O)O5)[C@H]13
ACDLabs 10.04O=C5OC4(C3(C(C2C(SC(=O)C)CC1=CC(=O)CCC1(C)C2CC3)CC4)C)CC5
OpenEye OEToolkits 1.5.0CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C
OpenEye OEToolkits 1.5.0CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C
FormulaC24 H32 O4 S
NameSPIRONOLACTONE;
17-HYDROXY-7ALPHA-MERCAPTO-3-OXO-17ALPHA-PREGN-4-ENE-21- CARBOXYLIC ACID;
GAMMA-LACTONE ACETATE
ChEMBLCHEMBL1393
DrugBankDB00421
ZINCZINC000003861599
PDB chain8jtz Chain A Residue 601 [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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PDB8jtz Structural insights into human organic cation transporter 1 transport and inhibition.
Resolution3.27 Å
Binding residue
(original residue number in PDB)		K214 W217 Q241 F244 T443 I446 Q447 C473
Binding residue
(residue number reindexed from 1)		K212 W215 Q239 F242 T441 I444 Q445 C471
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005277 acetylcholine transmembrane transporter activity
GO:0005326 neurotransmitter transmembrane transporter activity
GO:0005330 dopamine:sodium symporter activity
GO:0005334 norepinephrine:sodium symporter activity
GO:0005515 protein binding
GO:0008504 monoamine transmembrane transporter activity
GO:0008514 organic anion transmembrane transporter activity
GO:0015101 organic cation transmembrane transporter activity
GO:0015132 prostaglandin transmembrane transporter activity
GO:0015214 pyrimidine nucleoside transmembrane transporter activity
GO:0015234 thiamine transmembrane transporter activity
GO:0015489 putrescine transmembrane transporter activity
GO:0015606 spermidine transmembrane transporter activity
GO:0015651 quaternary ammonium group transmembrane transporter activity
GO:0019534 toxin transmembrane transporter activity
GO:0022857 transmembrane transporter activity
GO:0042802 identical protein binding
GO:0042910 xenobiotic transmembrane transporter activity
GO:1901235 (R)-carnitine transmembrane transporter activity
Biological Process
GO:0006805 xenobiotic metabolic process
GO:0006811 monoatomic ion transport
GO:0006812 monoatomic cation transport
GO:0006836 neurotransmitter transport
GO:0006837 serotonin transport
GO:0010248 establishment or maintenance of transmembrane electrochemical gradient
GO:0015695 organic cation transport
GO:0015697 quaternary ammonium group transport
GO:0015732 prostaglandin transport
GO:0015844 monoamine transport
GO:0015847 putrescine transport
GO:0015848 spermidine transport
GO:0015870 acetylcholine transport
GO:0015872 dopamine transport
GO:0015874 norepinephrine transport
GO:0015888 thiamine transport
GO:0042908 xenobiotic transport
GO:0048241 epinephrine transport
GO:0051610 serotonin uptake
GO:0051620 norepinephrine uptake
GO:0055085 transmembrane transport
GO:0071934 thiamine transmembrane transport
GO:0072237 metanephric proximal tubule development
GO:0072530 purine-containing compound transmembrane transport
GO:0090494 dopamine uptake
GO:0098655 monoatomic cation transmembrane transport
GO:0150104 transport across blood-brain barrier
GO:1902270 (R)-carnitine transmembrane transport
GO:1902616 acyl carnitine transmembrane transport
GO:1903711 spermidine transmembrane transport
GO:1990748 cellular detoxification
GO:1990962 xenobiotic transport across blood-brain barrier
Cellular Component
GO:0005886 plasma membrane
GO:0009925 basal plasma membrane
GO:0016020 membrane
GO:0016323 basolateral plasma membrane
GO:0016324 apical plasma membrane
GO:0016328 lateral plasma membrane
GO:0098793 presynapse

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8jtz, PDBe:8jtz, PDBj:8jtz
PDBsum8jtz
PubMed38485705
UniProtO15245|S22A1_HUMAN Solute carrier family 22 member 1 (Gene Name=SLC22A1)

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