Structure of PDB 8tu9 Chain B Binding Site BS01

Receptor Information
>8tu9 Chain B (length=533) Species: 6100,9606 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKMDQALLLIHNELLWTNLTVYWKSECCYHCLFQVLVNVPQSPKAGKPSA
AAASVSTQHGSILQLNDTLEEKEVCRLEYRFGEFGNYSLLVKNIHNGVSE
IACDLAVNEDPVDSNLPVSIAFLIGLAVIIVISFPPRLRSVDTFRGIALI
LMVFVNYGGGKYWYFKHASWNGLTVADLVFPWFVFIMGSSIFLSMTSILQ
RGCSKFRLLGKIAWRSFLLICIGIIIVNPNYCLGPLSWDKVRIPGVLQRL
GVTYFVVAVLELLFAKPVPEHCASERSCLSLRDITSSWPQWLLILVLEGL
WLGLTFLLPVPGCPTGYLGPGGIGDFGKYPNCTGGAAGYIDRLLLGDDHL
YQHPSSAVLYHTEVAYDPEGILGTINSIVMAFLGVQAGKILLYYKARTKD
ILIRFTAWCCILGLISVALTKVSENEGFIPVNKNLWSLSYVTTLSSFAFF
ILLVLYPVVDVKGLWTGTPFFYPGMNSILVYVGHEVFENYFPFQWKLKDN
QSHKEHLTQNIVATALWVLIAYILYRKKIFWKI
Ligand information
Ligand IDACO
InChIInChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
InChIKeyZSLZBFCDCINBPY-ZSJPKINUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
CACTVS 3.341CC(=O)SCCNC(=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 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
CACTVS 3.341CC(=O)SCCNC(=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
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
FormulaC23 H38 N7 O17 P3 S
NameACETYL COENZYME *A
ChEMBLCHEMBL1230809
DrugBank
ZINCZINC000008551095
PDB chain8tu9 Chain B 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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PDB8tu9 Structure of the human heparan-alpha-glucosaminide N-acetyltransferase (HGSNAT)
Resolution3.26 Å
Binding residue
(original residue number in PDB)		R239 R247 M254 F282 S292 L295 S296 L352 Y583 K634
Binding residue
(residue number reindexed from 1)		R137 R145 M152 F180 S190 L193 S194 L250 Y481 K532
Annotation score4
Enzymatic activity
Enzyme Commision number 2.3.1.78: heparan-alpha-glucosaminide N-acetyltransferase.
Gene Ontology
Molecular Function
GO:0003674 molecular_function
GO:0015019 heparan-alpha-glucosaminide N-acetyltransferase activity
GO:0016746 acyltransferase activity
Biological Process
GO:0006091 generation of precursor metabolites and energy
GO:0007041 lysosomal transport
GO:0008218 bioluminescence
GO:0030200 heparan sulfate proteoglycan catabolic process
GO:0051259 protein complex oligomerization
Cellular Component
GO:0005575 cellular_component
GO:0005764 lysosome
GO:0005765 lysosomal membrane
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0035579 specific granule membrane
GO:0043202 lysosomal lumen
GO:0070821 tertiary granule membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8tu9, PDBe:8tu9, PDBj:8tu9
PDBsum8tu9
PubMed39196614
UniProtP42212|GFP_AEQVI Green fluorescent protein (Gene Name=GFP);
Q68CP4|HGNAT_HUMAN Heparan-alpha-glucosaminide N-acetyltransferase (Gene Name=HGSNAT)

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