Structure of PDB 5r5g Chain A Binding Site BS01

Receptor Information
>5r5g Chain A (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPEVTLLLQCPGGGLPQEQIQAELSPAHDRRPLPGGDEAITAIWETRLKA
QPWLFDAPKFRLHSATLAPIGSRGPQLLLRLGLTSYRDFLGTNWSSSAAW
LRQQGATDWGDTQAYLADPLGVGAALATADDFLVFLRRSRQVAEAPGLVD
VPGGHPEPQDLAGQLVVHELFSSVLQEICDEVNLPLLTLSQPLLLGIARN
ETSAGRASAEFYVQCSLTSEQVRKHYLSGGPEAHESTGIFFVETQNVRRL
PETEMWAELCPSAKGAIILYNRVQGSPTGAALGSPALLPPL
Ligand information
Ligand IDS1M
InChIInChI=1S/C9H14N2O4/c1-6(12)11-4-3-10-9(14)7(11)5-8(13)15-2/h7H,3-5H2,1-2H3,(H,10,14)/t7-/m0/s1
InChIKeyXXDJRDKSNTXOKT-ZETCQYMHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)N1CCNC(=O)[C@@H]1CC(=O)OC
CACTVS 3.385COC(=O)C[C@@H]1N(CCNC1=O)C(C)=O
OpenEye OEToolkits 2.0.6CC(=O)N1CCNC(=O)C1CC(=O)OC
CACTVS 3.385COC(=O)C[CH]1N(CCNC1=O)C(C)=O
FormulaC9 H14 N2 O4
Namemethyl 2-[(2~{S})-1-ethanoyl-3-oxidanylidene-piperazin-2-yl]ethanoate
ChEMBL
DrugBank
ZINCZINC000000545533
PDB chain5r5g Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5r5g PanDDA analysis group deposition
Resolution1.77 Å
Binding residue
(original residue number in PDB)		L55 F56 Y87
Binding residue
(residue number reindexed from 1)		L54 F55 Y86
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.45: UDP-sugar diphosphatase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008768 UDP-sugar diphosphatase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
GO:0052751 GDP-mannose hydrolase activity
Cellular Component
GO:0005654 nucleoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:5r5g, PDBe:5r5g, PDBj:5r5g
PDBsum5r5g
PubMed
UniProtQ9BRQ3|NUD22_HUMAN Uridine diphosphate glucose pyrophosphatase NUDT22 (Gene Name=NUDT22)

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