Structure of PDB 5r5l Chain A Binding Site BS01

Receptor Information

>5r5l Chain A (length=291) Species: 9606 (Homo sapiens)

DPEVTLLLQCPGGGLPQEQIQAELSPAHDRRPLPGGDEAITAIWETRLKA
QPWLFDAPKFRLHSATLAPIGSRGPQLLLRLGLTSYRDFLGTNWSSSAAW
LRQQGATDWGDTQAYLADPLGVGAALATADDFLVFLRRSRQVAEAPGLVD
VPGGHPEPQDLAGQLVVHELFSSVLQEICDEVNLPLLTLSQPLLLGIARN
ETSAGRASAEFYVQCSLTSEQVRKHYLSGGPEAHESTGIFFVETQNVRRL
PETEMWAELCPSAKGAIILYNRVQGSPTGAALGSPALLPPL

Ligand information

• Ligand ID: S2S
• InChI: InChI=1S/C8H10N2O3S/c1-14(12,13)10-7-4-2-6(3-5-7)8(9)11/h2-5,10H,1H3,(H2,9,11)
• InChIKey: DVCWUTSWCVQZSC-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: C[S](=O)(=O)Nc1ccc(cc1)C(N)=O
  OpenEye OEToolkits 2.0.6: CS(=O)(=O)Nc1ccc(cc1)C(=O)N
• Formula: C8 H10 N2 O3 S
• Name: 4-(methylsulfonylamino)benzamide
• ZINC: ZINC000000571755
• PDB chain: 5r5l Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5r5l PanDDA analysis group deposition
• Resolution: 1.63 Å
• Binding residue (original residue number in PDB): Y87 F90 P120 E145 H156
• Binding residue (residue number reindexed from 1): Y86 F89 P119 E144 H155
• Annotation score: 1

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

External links

• PDB: RCSB:5r5l, PDBe:5r5l, PDBj:5r5l
• PDBsum: 5r5l
• UniProt: Q9BRQ3|NUD22_HUMAN Uridine diphosphate glucose pyrophosphatase NUDT22 (Gene Name=NUDT22)