Structure of PDB 8jl1 Chain B Binding Site BS01

Receptor Information
>8jl1 Chain B (length=527) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AELKMDQALLLIHNELLWTNLTVYWKSECCYHCLFQVLVNVPQSPKAGKP
SAAAASVSTQHGSILQLNDTLEEKEVCRLEYRFGEFGNYSLLVKNIEIAC
DLAVNEDPVDSNLPVSIAFLIGLAVIIVISFLRLLLPRLRSVDTFRGIAL
ILMVFVNYGGGKYWYFKHASWNGLTVADLVFPWFVFIMGSSIFLSMTSIL
QRGCSKFRLLGKIAWRSFLLICIGIIIVNPNYCLGPLSWDKVRIPGVLQR
LGVTYFVVAVLELLFAKPVPECLSLRDITSSWPQWLLILVLEGLWLGLTF
LLPVPGCPTGYLGPGGIGDFGKYPNCTGGAAGYIDRLLLGDDHLYQHPSS
AVLYHTEVAYDPEGILGTINSIVMAFLGVQAGKILLYYKARTKDILIRFT
AWCCILGLISVALTKVSENEGFIPVNKNLWSLSYVTTLSSFAFFILLVLY
PVVDVKGLWTGTPFFYPGMNSILVYVGHEVFENYFPFQWKLKDNQSHKEH
LTQNIVATALWVLIAYILYRKKIFWKI
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 chain8jl1 Chain B Residue 802 [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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PDB8jl1 membrane proteins
Resolution2.8 Å
Binding residue
(original residue number in PDB)		R267 L268 R275 M282 N286 V309 F310 F313 S320 S324 K341 R345 V376 L380 S607 I608
Binding residue
(residue number reindexed from 1)		R138 L139 R146 M153 N157 V180 F181 F184 S191 S195 K212 R216 V247 L251 S471 I472
Annotation score4
Enzymatic activity
Enzyme Commision number 2.3.1.78: heparan-alpha-glucosaminide N-acetyltransferase.
Gene Ontology
Molecular Function
GO:0015019 heparan-alpha-glucosaminide N-acetyltransferase activity
GO:0016746 acyltransferase activity
Biological Process
GO:0007041 lysosomal transport
GO:0030200 heparan sulfate proteoglycan catabolic process
GO:0051259 protein complex oligomerization
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:8jl1, PDBe:8jl1, PDBj:8jl1
PDBsum8jl1
PubMed
UniProtQ68CP4|HGNAT_HUMAN Heparan-alpha-glucosaminide N-acetyltransferase (Gene Name=HGSNAT)

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