Structure of PDB 5r53 Chain A Binding Site BS01

Receptor Information
>5r53 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 IDRYG
InChIInChI=1S/C11H14N2O3/c14-10-8(4-1-2-6-12-10)13-11(15)9-5-3-7-16-9/h3,5,7-8H,1-2,4,6H2,(H,12,14)(H,13,15)/t8-/m1/s1
InChIKeyKMCPPIBDTMYPRI-MRVPVSSYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(oc1)C(=O)N[C@@H]2CCCCNC2=O
OpenEye OEToolkits 2.0.6c1cc(oc1)C(=O)NC2CCCCNC2=O
CACTVS 3.385O=C1NCCCC[C@H]1NC(=O)c2occc2
CACTVS 3.385O=C1NCCCC[CH]1NC(=O)c2occc2
FormulaC11 H14 N2 O3
Name~{N}-[(3~{R})-2-oxidanylideneazepan-3-yl]furan-2-carboxamide
ChEMBL
DrugBank
ZINCZINC000000153520
PDB chain5r53 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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PDB5r53 PanDDA analysis group deposition
Resolution1.4 Å
Binding residue
(original residue number in PDB)		K60 Y87 F90 E145 H156 E158
Binding residue
(residue number reindexed from 1)		K59 Y86 F89 E144 H155 E157
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

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Molecular Function
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Cellular Component
External links
PDB RCSB:5r53, PDBe:5r53, PDBj:5r53
PDBsum5r53
PubMed
UniProtQ9BRQ3|NUD22_HUMAN Uridine diphosphate glucose pyrophosphatase NUDT22 (Gene Name=NUDT22)

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