Structure of PDB 8j74 Chain A Binding Site BS02

Receptor Information
>8j74 Chain A (length=515) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FHVEGLIAIIVFYLLILLVGIWAAWRTKNSGSAEERSEAIIVGGRDIGLL
VGGFTMTATWVGGGYINGTAEAVYVPGYGLAWAQAPIGYSLSLILGGLFF
AKPMRSKGYVTMLDPFQQIYGKRMGGLLFIPALMGEMFWAAAIFSALGAT
ISVIIDVDMHISVIISALIATLYTLVGGLYSVAYTDVVQLFCIFVGLWIS
VPFALSHPAVADIGFTAVHAKYQKPWLGTVDSSEVYSWLDSFLLLMLGGI
PWQAYFQRVLSSSSATYAQVLSFLAAFGCLVMAIPAILIGAIGASTDWNQ
TAYGLPDPKTTEEADMILPIVLQYLCPVYISFFGLGAVSAAVMSSADSSI
LSASSMFARNIYQLSFRQNASDKEIVWVMRITVFVFGASATAMALLTKTV
YGLWYLSSDLVYIVIFPQLLCVLFVKGTNTYGAVAGYVSGLFLRITGGEP
YLYLQPLIFYPGYYPDDNGIYNQKFPFKTLAMVTSFLTNICISYLAKYLF
ESGTLPPKLDVFDAV
Ligand information
Ligand IDHC6
InChIInChI=1S/C24H34N2O4/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24/h5-12,27-28H,13-18H2,1-4H3/q+2/t23-,24-/m1/s1
InChIKeyJIWUESGGKYLPPG-DNQXCXABSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[N+]1(CCO[C@](C1)(c2ccc(cc2)c3ccc(cc3)[C@]4(C[N+](CCO4)(C)C)O)O)C
CACTVS 3.341C[N+]1(C)CCO[C](O)(C1)c2ccc(cc2)c3ccc(cc3)[C]4(O)C[N+](C)(C)CCO4
CACTVS 3.341C[N+]1(C)CCO[C@](O)(C1)c2ccc(cc2)c3ccc(cc3)[C@@]4(O)C[N+](C)(C)CCO4
OpenEye OEToolkits 1.5.0C[N+]1(CCOC(C1)(c2ccc(cc2)c3ccc(cc3)C4(C[N+](CCO4)(C)C)O)O)C
ACDLabs 10.04OC1(OCC[N+](C)(C)C1)c2ccc(cc2)c3ccc(cc3)C4(O)OCC[N+](C)(C)C4
FormulaC24 H34 N2 O4
Name(2S,2'S)-2,2'-biphenyl-4,4'-diylbis(2-hydroxy-4,4-dimethylmorpholin-4-ium)
ChEMBLCHEMBL1229238
DrugBank
ZINCZINC000001606984
PDB chain8j74 Chain A Residue 704 [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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PDB8j74 Transport mechanism of presynaptic high-affinity choline uptake by human CHT1
Resolution3.6 Å
Binding residue
(original residue number in PDB)		W62 Y91 W141 L247 W254 W406 Y407 S410
Binding residue
(residue number reindexed from 1)		W60 Y89 W139 L245 W252 W404 Y405 S408
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005307 choline:sodium symporter activity
GO:0015220 choline transmembrane transporter activity
GO:0015293 symporter activity
GO:0022857 transmembrane transporter activity
GO:0033265 choline binding
Biological Process
GO:0001701 in utero embryonic development
GO:0006814 sodium ion transport
GO:0006836 neurotransmitter transport
GO:0007271 synaptic transmission, cholinergic
GO:0007274 neuromuscular synaptic transmission
GO:0008292 acetylcholine biosynthetic process
GO:0015871 choline transport
GO:0055085 transmembrane transport
Cellular Component
GO:0005768 endosome
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0030424 axon
GO:0030425 dendrite
GO:0030672 synaptic vesicle membrane
GO:0031594 neuromuscular junction
GO:0031901 early endosome membrane
GO:0042734 presynaptic membrane
GO:0042995 cell projection
GO:0043025 neuronal cell body
GO:0043204 perikaryon
GO:0045202 synapse

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8j74, PDBe:8j74, PDBj:8j74
PDBsum8j74
PubMed38589607
UniProtQ9GZV3|SC5A7_HUMAN High affinity choline transporter 1 (Gene Name=SLC5A7)

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