Structure of PDB 5r5j Chain A Binding Site BS01

Receptor Information

>5r5j Chain A (length=291) Species: 9606 (Homo sapiens)

DPEVTLLLQCPGGGLPQEQIQAELSPAHDRRPLPGGDEAITAIWETRLKA
QPWLFDAPKFRLHSATLAPIGSRGPQLLLRLGLTSYRDFLGTNWSSSAAW
LRQQGATDWGDTQAYLADPLGVGAALATADDFLVFLRRSRQVAEAPGLVD
VPGGHPEPQDLAGQLVVHELFSSVLQEICDEVNLPLLTLSQPLLLGIARN
ETSAGRASAEFYVQCSLTSEQVRKHYLSGGPEAHESTGIFFVETQNVRRL
PETEMWAELCPSAKGAIILYNRVQGSPTGAALGSPALLPPL

Ligand information

• Ligand ID: MH5
• InChI: InChI=1S/C13H13NO2S/c1-9-5-6-12(17-9)8-14-11-4-2-3-10(7-11)13(15)16/h2-7,14H,8H2,1H3,(H,15,16)
• InChIKey: PMNTXRWWXFDZFS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: Cc1sc(CNc2cccc(c2)C(O)=O)cc1
  OpenEye OEToolkits 2.0.7: Cc1ccc(s1)CNc2cccc(c2)C(=O)O
• Formula: C13 H13 N O2 S
• Name: 3-[(5-methylthiophen-2-yl)methylamino]benzoic acid
• ZINC: ZINC000000502908
• PDB chain: 5r5j Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5r5j PanDDA analysis group deposition
• Resolution: 1.98 Å
• Binding residue (original residue number in PDB): R48 Y87 F90 L91 W95 A144 E145 H156 R218
• Binding residue (residue number reindexed from 1): R47 Y86 F89 L90 W94 A143 E144 H155 R206
• 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:5r5j, PDBe:5r5j, PDBj:5r5j
• PDBsum: 5r5j
• UniProt: Q9BRQ3|NUD22_HUMAN Uridine diphosphate glucose pyrophosphatase NUDT22 (Gene Name=NUDT22)