Structure of PDB 5nn4 Chain A Binding Site BS02

Receptor Information
>5nn4 Chain A (length=847) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QCDVPPNSRFDCAPDKAITQEQCEARGCCYIPAKQGQPWCFFPPSYPSYK
LENLSSSEMGYTATLTRTTPTFFPKDILTLRLDVMMETENRLHFTIKDPA
NRRYEVPLETAPSPLYSVEFSEEPFGVIVHRQLDGRVLLNTTVAPLFFAD
QFLQLSTSLPSQYITGLAEHLSPLMLSTSWTRITLWNRDLAPTPGANLYG
SHPFYLALEDGGSAHGVFLLNSNAMDVVLQPSPALSWRSTGGILDVYIFL
GPEPKSVVQQYLDVVGYPFMPPYWGLGFHLCRWGYSSTAITRQVVENMTR
AHFPLDVQWNDLDYMDSRRDFTFNKDGFRDFPAMVQELHQGGRRYMMIVD
PAISSSGPAGSYRPYDEGLRRGVFITNETGQPLIGKVWPGSTAFPDFTNP
TALAWWEDMVAEFHDQVPFDGMWIDMNEPSNFIRGSEDGCPNNELENPPY
VPGVVGGTLQAATICASSHQFLSTHYNLHNLYGLTEAIASHRALVKARGT
RPFVISRSTFAGHGRYAGHWTGDVWSSWEQLASSVPEILQFNLLGVPLVG
ADVCGFLGNTSEELCVRWTQLGAFYPFMRNHNSLLSLPQEPYSFSEPAQQ
AMRKALTLRYALLPHLYTLFHQAHVAGETVARPLFLEFPKDSSTWTVDHQ
LLWGEALLITPVLQAGKAEVTGYFPLGTWYDLQTVPIEREPAIHSEGQWV
TLPAPLDTINVHLRAGYIIPLQGPGLTTTESRQQPMALAVALTKGGEARG
ELFWDDGESLEVLERGAYTQVIFLARNNTIVNELVRVTSEGAGLQLQKVT
VLGVATAPQQVLSNGVPVSNFTYSPDTKVLDICVSLLMGEQFLVSWC
Ligand information
Ligand IDSC2
InChIInChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
InChIKeyPWKSKIMOESPYIA-BYPYZUCNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(=O)NC(CS)C(=O)O
ACDLabs 12.01O=C(NC(C(=O)O)CS)C
OpenEye OEToolkits 1.7.0CC(=O)N[C@@H](CS)C(=O)O
CACTVS 3.370CC(=O)N[C@@H](CS)C(O)=O
CACTVS 3.370CC(=O)N[CH](CS)C(O)=O
FormulaC5 H9 N O3 S
NameN-ACETYL-L-CYSTEINE;
(2R)-2-acetamido-3-sulfanyl-propanoic acid
ChEMBLCHEMBL600
DrugBankDB06151
ZINCZINC000003589203
PDB chain5nn4 Chain A Residue 1017 [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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PDB5nn4 Structure of human lysosomal acid alpha-glucosidase-a guide for the treatment of Pompe disease.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		H742 Q757
Binding residue
(residue number reindexed from 1)		H649 Q664
Annotation score1
Binding affinityMOAD: Kd=11.57mM
PDBbind-CN: -logKd/Ki=1.94,Kd=11.57mM
Enzymatic activity
Enzyme Commision number 3.2.1.20: alpha-glucosidase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004558 alpha-1,4-glucosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0030246 carbohydrate binding
GO:0090599 alpha-glucosidase activity
Biological Process
GO:0000023 maltose metabolic process
GO:0002026 regulation of the force of heart contraction
GO:0002086 diaphragm contraction
GO:0003007 heart morphogenesis
GO:0005975 carbohydrate metabolic process
GO:0005977 glycogen metabolic process
GO:0005980 glycogen catabolic process
GO:0005985 sucrose metabolic process
GO:0006006 glucose metabolic process
GO:0006941 striated muscle contraction
GO:0007040 lysosome organization
GO:0007626 locomotory behavior
GO:0009888 tissue development
GO:0035904 aorta development
GO:0043181 vacuolar sequestering
GO:0046716 muscle cell cellular homeostasis
GO:0050884 neuromuscular process controlling posture
GO:0050885 neuromuscular process controlling balance
GO:0060048 cardiac muscle contraction
GO:0061723 glycophagy
Cellular Component
GO:0005764 lysosome
GO:0005765 lysosomal membrane
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0035577 azurophil granule membrane
GO:0043202 lysosomal lumen
GO:0043231 intracellular membrane-bounded organelle
GO:0070062 extracellular exosome
GO:0070821 tertiary granule membrane
GO:0101003 ficolin-1-rich granule membrane
GO:0120282 autolysosome lumen

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5nn4, PDBe:5nn4, PDBj:5nn4
PDBsum5nn4
PubMed29061980
UniProtP10253|LYAG_HUMAN Lysosomal alpha-glucosidase (Gene Name=GAA)

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