Structure of PDB 5r5k Chain A Binding Site BS01

Receptor Information
>5r5k 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 IDS2J
InChIInChI=1S/C10H17N3O4/c1-3-11-10(16)13-5-4-12-9(15)7(13)6-8(14)17-2/h7H,3-6H2,1-2H3,(H,11,16)(H,12,15)/t7-/m1/s1
InChIKeyRSMBLBWVWNZVOE-SSDOTTSWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCNC(=O)N1CCNC(=O)C1CC(=O)OC
CACTVS 3.385CCNC(=O)N1CCNC(=O)[CH]1CC(=O)OC
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CCNC(=O)N1CCNC(=O)[C@H]1CC(=O)OC
FormulaC10 H17 N3 O4
Namemethyl 2-[(2~{R})-1-(ethylcarbamoyl)-3-oxidanylidene-piperazin-2-yl]ethanoate
ChEMBL
DrugBank
ZINCZINC000000542893
PDB chain5r5k 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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PDB5r5k PanDDA analysis group deposition
Resolution1.6 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:5r5k, PDBe:5r5k, PDBj:5r5k
PDBsum5r5k
PubMed
UniProtQ9BRQ3|NUD22_HUMAN Uridine diphosphate glucose pyrophosphatase NUDT22 (Gene Name=NUDT22)

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