Structure of PDB 5r5d Chain A Binding Site BS01

Receptor Information
>5r5d 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 IDS1J
InChIInChI=1S/C13H13N3O2/c14-11-6-10(13(17)18)3-4-12(11)16-8-9-2-1-5-15-7-9/h1-7,16H,8,14H2,(H,17,18)
InChIKeyMHWWFBSFFVDUPF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1cc(ccc1NCc2cccnc2)C(O)=O
OpenEye OEToolkits 2.0.6c1cc(cnc1)CNc2ccc(cc2N)C(=O)O
FormulaC13 H13 N3 O2
Name3-azanyl-4-(pyridin-3-ylmethylamino)benzoic acid
ChEMBLCHEMBL242279
DrugBank
ZINCZINC000000319713
PDB chain5r5d 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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PDB5r5d PanDDA analysis group deposition
Resolution1.65 Å
Binding residue
(original residue number in PDB)		R48 Y87 F90 L91 W95 E145 H156
Binding residue
(residue number reindexed from 1)		R47 Y86 F89 L90 W94 E144 H155
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
View graph for
Cellular Component
External links
PDB RCSB:5r5d, PDBe:5r5d, PDBj:5r5d
PDBsum5r5d
PubMed
UniProtQ9BRQ3|NUD22_HUMAN Uridine diphosphate glucose pyrophosphatase NUDT22 (Gene Name=NUDT22)

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