Structure of PDB 8vli Chain B Binding Site BS02

Receptor Information
>8vli Chain B (length=543) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AELKMDQALLLIHNELLWTNLTVYWKSECCYHCLFQVLVNVPQSPKAGKP
SAAAASVSTQHGSILQLNDTLEEKEVCRLEYRFGEFGNYSLLVKNIIACD
LAVNEDPVDSNLPVSIAFLIGLAVIIVISFLRLLLSLDDFNNWISKAIAL
PPRLRSVDTFRGIALILMVFVNYGGGKYWYFKHASWNGLTVADLVFPWFV
FIMGSSIFLSMTSILQRGCSKFRLLGKIAWRSFLLICIGIIIVNPNYCLG
PLSWDKVRIPGVLQRLGVTYFVVAVLELLFAKPVPESCLSLRDITSSWPQ
WLLILVLEGLWLGLTFLLPVPGCPTGYLGPGGIGDFGKYPNCTGGAAGYI
DRLLLGDDHLYQHPSSAVLYHTEVAYDPEGILGTINSIVMAFLGVQAGKI
LLYYKARTKDILIRFTAWCCILGLISVALTKVSENEGFIPVNKNLWSLSY
VTTLSSFAFFILLVLYPVVDVKGLWTGTPFFYPGMNSILVYVGHEVFENY
FPFQWKLKDNQSHKEHLTQNIVATALWVLIAYILYRKKIFWKI
Ligand information
Ligand IDA1AC0
InChIInChI=1S/C18H21NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-6,13,15-18,20,23-24H,7H2,1-2H3,(H,19,21)/t13-,15-,16-,17-,18-/m1/s1
InChIKeyQCTHLCFVVACBSA-JVNHZCFISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=CC(=O)Oc2c1ccc(c2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C
ACDLabs 12.01CC(=O)NC1C(O)C(O)C(CO)OC1Oc1cc2OC(=O)C=C(C)c2cc1
OpenEye OEToolkits 2.0.7CC1=CC(=O)Oc2c1ccc(c2)OC3C(C(C(C(O3)CO)O)O)NC(=O)C
CACTVS 3.385CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1Oc2ccc3C(=CC(=O)Oc3c2)C
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc2ccc3C(=CC(=O)Oc3c2)C
FormulaC18 H21 N O8
Name4-methyl-2-oxo-2H-1-benzopyran-7-yl 2-acetamido-2-deoxy-beta-D-glucopyranoside
ChEMBL
DrugBank
ZINC
PDB chain8vli Chain B Residue 705 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8vli Structural and mechanistic insights into a lysosomal membrane enzyme HGSNAT involved in Sanfilippo syndrome
Resolution3.2 Å
Binding residue
(original residue number in PDB)		N286 H297 R372 E499 K563 E615 E618
Binding residue
(residue number reindexed from 1)		N172 H183 R258 E379 K443 E495 E498
Annotation score1
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8vli, PDBe:8vli, PDBj:8vli
PDBsum8vli
PubMed
UniProtQ68CP4|HGNAT_HUMAN Heparan-alpha-glucosaminide N-acetyltransferase (Gene Name=HGSNAT)

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