Structure of PDB 5r58 Chain A Binding Site BS01

Receptor Information
>5r58 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 IDS0S
InChIInChI=1S/C10H14N2O3S/c13-10-7-16(14,15)6-9(10)12-5-8-2-1-3-11-4-8/h1-4,9-10,12-13H,5-7H2/t9-,10-/m0/s1
InChIKeyHNCRLYXMUJVCNN-UWVGGRQHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[CH]1C[S](=O)(=O)C[CH]1NCc2cccnc2
OpenEye OEToolkits 2.0.6c1cc(cnc1)CNC2CS(=O)(=O)CC2O
OpenEye OEToolkits 2.0.6c1cc(cnc1)CN[C@H]2CS(=O)(=O)C[C@@H]2O
CACTVS 3.385O[C@H]1C[S](=O)(=O)C[C@@H]1NCc2cccnc2
FormulaC10 H14 N2 O3 S
Name(3~{R},4~{R})-1,1-bis(oxidanylidene)-4-(pyridin-3-ylmethylamino)thiolan-3-ol
ChEMBL
DrugBank
ZINCZINC000000967126
PDB chain5r58 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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PDB5r58 PanDDA analysis group deposition
Resolution1.98 Å
Binding residue
(original residue number in PDB)		K60 Y87 F90 W95 H156 R218
Binding residue
(residue number reindexed from 1)		K59 Y86 F89 W94 H155 R206
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:5r58, PDBe:5r58, PDBj:5r58
PDBsum5r58
PubMed
UniProtQ9BRQ3|NUD22_HUMAN Uridine diphosphate glucose pyrophosphatase NUDT22 (Gene Name=NUDT22)

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