Structure of PDB 8e4y Chain A Binding Site BS01

Receptor Information
>8e4y Chain A (length=651) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLRNVIYINETHTRHRGWLARRLSYVLFIQERDVHKGMFATNVTENVLNS
SRVQEAIAEVAAELNPQSKAVNKVKKKAKRILQEMVATVSPAMIRLTGWV
LLKLFNSFFWNIQIHKGQLEMVKAATETNLPLLFLPVHRSHIDYLLLTFI
LFCHNIKAPYIASGNNLNIPIFSTLIHKLGGFFIRRRLDETPDGRKDVLY
RALLHGHIVELLRQQQFLEIFLEGTRSRSGKTSCARAGLLSVVVDTLSTN
VIPDILIIPVGISYDRIIEGHYNGEQLGWSVARGVIRMLRKNYGCVRVDF
AQPFSLKEYLESQSQKPVSALLSLEQALLPAILPTDESLRRRLIANLAEH
ILFTASKSCAIMSTHIVACLLLYRHRQGIDLSTLVEDFFVMKEEVLARDF
DLGFSGNSEDVVMHAIQLLGNCVTITHTSRNDEFFITPSTTVPSVFELNF
YSNGVLHVFIMEAIIACSLYAVLNLISQEQLVRKAASLCYLLSNEGTISL
PCQTFYQVCHETVGKFIQYGILTVADCYLKVSQSKEHQQFITFLQRLLGP
LLEAYSSAAIFVHNFSGPVPEPEYLQKLHKYLITRTERNVAVYAESATYC
LVKNAVKMFKDIGVFKETKQKRVSVLELSSTFLPQCNRQKLLEYILSFVV
L
Ligand information
Ligand IDUKL
InChIInChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-26(45)22-65-20-19-39-28(46)17-18-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-21-27-31(60-62(50,51)52)30(47)36(59-27)44-25-43-29-33(38)41-24-42-34(29)44/h24-25,27,30-32,36,47-48H,4-23H2,1-3H3,(H,39,46)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t27-,30-,31-,32+,36-/m1/s1
InChIKeyIAOAEHHNNYJGNY-WOQKIVQTSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
ACDLabs 12.01CCCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
CACTVS 3.385CCCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
FormulaC37 H66 N7 O17 P3 S
Name[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2-oxohexadecyl)sulfanyl]ethyl}amino)propyl]amino}butyl dihydrogen diphosphate (non-preferred name)
ChEMBL
DrugBank
ZINC
PDB chain8e4y Chain A Residue 1001 [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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PDB8e4y Structural basis of the acyl-transfer mechanism of human GPAT1.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		Y236 T240 S255 L259 R278 R279 K288 R293 G316 R328 A329 G330 S333 R462
Binding residue
(residue number reindexed from 1)		Y144 T148 S163 L167 R186 R187 K196 R201 G224 R236 A237 G238 S241 R341
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.1.15: glycerol-3-phosphate 1-O-acyltransferase.
Gene Ontology
Molecular Function
GO:0004366 glycerol-3-phosphate O-acyltransferase activity
GO:0005515 protein binding
GO:0008374 O-acyltransferase activity
GO:0016746 acyltransferase activity
Biological Process
GO:0001817 regulation of cytokine production
GO:0006072 glycerol-3-phosphate metabolic process
GO:0006631 fatty acid metabolic process
GO:0006637 acyl-CoA metabolic process
GO:0006641 triglyceride metabolic process
GO:0006650 glycerophospholipid metabolic process
GO:0006651 diacylglycerol biosynthetic process
GO:0006654 phosphatidic acid biosynthetic process
GO:0006655 phosphatidylglycerol biosynthetic process
GO:0006924 activation-induced cell death of T cells
GO:0008654 phospholipid biosynthetic process
GO:0009749 response to glucose
GO:0016024 CDP-diacylglycerol biosynthetic process
GO:0019432 triglyceride biosynthetic process
GO:0040018 positive regulation of multicellular organism growth
GO:0042104 positive regulation of activated T cell proliferation
GO:0044255 cellular lipid metabolic process
GO:0050798 activated T cell proliferation
GO:0051607 defense response to virus
GO:0055089 fatty acid homeostasis
GO:0055091 phospholipid homeostasis
GO:0070236 negative regulation of activation-induced cell death of T cells
Cellular Component
GO:0005739 mitochondrion
GO:0005741 mitochondrial outer membrane
GO:0005886 plasma membrane
GO:0031966 mitochondrial membrane

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8e4y, PDBe:8e4y, PDBj:8e4y
PDBsum8e4y
PubMed36522428
UniProtQ9HCL2|GPAT1_HUMAN Glycerol-3-phosphate acyltransferase 1, mitochondrial (Gene Name=GPAM)

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