Structure of PDB 8wfk Chain A Binding Site BS01

Receptor Information
>8wfk Chain A (length=546) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKRGNWGNQIEFVLTSVGYAVGLGNVWRFPYLCYRNGGGAFMFPYFIMLI
FCGIPLFFMELSFGQFASQGCLGVWRISPMFKGVGYGMMVVSTYIGIYYN
VVICIAFYYFFSSMTHVLPWAYCNNPWNTHDCAGVLDARTSPSEEYWRLY
VLKLSDDIGNFGEVRLPLLGCLGVSWLVVFLCLIRGVKSSGKVVYFTATF
PYVVLTILFVRGVTLEGAFDGIMYYLTPQWDKILEAKVWGDAASQIFYSL
GCAWGGLITMASYNKFHNNCYRDSVIISITNCATSVYAGFVIFSILGFMA
NHLGVDVSRVADHGPGLAFVAYPEALTLLPISPLWSLLFFFMLILLGLGT
QFCLLETLVTAIVDEVGNEWILQKKTYVTLGVAVAGFLLGIPLTSQAGIY
WLLLMDNYAASFSLVVISCIMCVAIMYIYGHRNYFQDIQMMLGFPPPLFF
QICWRFVSPAIIFFILVFTVIQYQPITYNHYQYPGWAVAIGFLMALSSVL
CIPLYAMFRLCRTDGDTLLQRLKNATKPSRDWGPALLEHRTGRYAP
Ligand information
Ligand IDW5O
InChIInChI=1S/C20H20ClF3N2O/c21-17-14(9-6-10-15(17)20(22,23)24)19(27)26-18(13-7-2-1-3-8-13)16-11-4-5-12-25-16/h1-3,6-10,16,18,25H,4-5,11-12H2,(H,26,27)/t16-,18-/m1/s1
InChIKeyMEZRZVWPLXVLSO-SJLPKXTDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(C2CCCCN2)NC(=O)c3cccc(c3Cl)C(F)(F)F
CACTVS 3.385FC(F)(F)c1cccc(C(=O)N[CH]([CH]2CCCCN2)c3ccccc3)c1Cl
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H]([C@H]2CCCCN2)NC(=O)c3cccc(c3Cl)C(F)(F)F
CACTVS 3.385FC(F)(F)c1cccc(C(=O)N[C@@H]([C@H]2CCCCN2)c3ccccc3)c1Cl
FormulaC20 H20 Cl F3 N2 O
NameSSR504734;
2-chloranyl-~{N}-[(~{R})-phenyl-[(2~{R})-piperidin-2-yl]methyl]-3-(trifluoromethyl)benzamide
ChEMBL
DrugBank
ZINC
PDB chain8wfk Chain A Residue 701 [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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PDB8wfk Transport mechanism and pharmacology of the human GlyT1.
Resolution3.22 Å
Binding residue
(original residue number in PDB)		W70 Q313 Y316 W322 L471 D474
Binding residue
(residue number reindexed from 1)		W27 Q245 Y248 W254 L403 D406
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005283 amino acid:sodium symporter activity
GO:0015187 glycine transmembrane transporter activity
GO:0015293 symporter activity
GO:0015375 glycine:sodium symporter activity
GO:0022857 transmembrane transporter activity
Biological Process
GO:0006836 neurotransmitter transport
GO:0006865 amino acid transport
GO:0015816 glycine transport
GO:0035725 sodium ion transmembrane transport
GO:0046985 positive regulation of hemoglobin biosynthetic process
GO:0060012 synaptic transmission, glycinergic
GO:0060092 regulation of synaptic transmission, glycinergic
GO:0070455 positive regulation of heme biosynthetic process
GO:0150104 transport across blood-brain barrier
GO:1903804 glycine import across plasma membrane
GO:1904782 negative regulation of NMDA glutamate receptor activity
Cellular Component
GO:0005768 endosome
GO:0005886 plasma membrane
GO:0009925 basal plasma membrane
GO:0014069 postsynaptic density
GO:0016020 membrane
GO:0016323 basolateral plasma membrane
GO:0016324 apical plasma membrane
GO:0016328 lateral plasma membrane
GO:0030672 synaptic vesicle membrane
GO:0031045 dense core granule
GO:0032279 asymmetric synapse
GO:0042734 presynaptic membrane
GO:0045211 postsynaptic membrane
GO:0098686 hippocampal mossy fiber to CA3 synapse
GO:0098688 parallel fiber to Purkinje cell synapse

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8wfk, PDBe:8wfk, PDBj:8wfk
PDBsum8wfk
PubMed38513663
UniProtP48067|SC6A9_HUMAN Sodium- and chloride-dependent glycine transporter 1 (Gene Name=SLC6A9)

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