Structure of PDB 1qvj Chain A Binding Site BS01

Receptor Information

>1qvj Chain A (length=292) Species: 9606 (Homo sapiens)

ENSHNKARTSPYPGSKVERSQVPNEKVGWLVEWQDYKPVEYTAVSVLAGP
RWADPQISESNFSPKFNEKDGHVERKSKNGLYEIENGRPRNPAGRTGLVG
RGLLGRWGPNHAADPIITRWKRDSSGNKIMHPVSGKHILQFVAIKRKDCG
EWAIPGGMVDPGEKISATLKREFGEEALNSLQKTSAEKREIEEKLHKLFS
QDHLVIYKGYVDDPRNTDNAWMETEAVNYHDETGEIMDNLMLEAGDDAGK
VKWVDINDKLKLYASHSQFIKLVAEKRDAHWSEDSEADCHAL

Ligand information

• Ligand ID: RP5
• InChI: InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5-/m1/s1
• InChIKey: KTVPXOYAKDPRHY-TXICZTDVSA-N
• SMILES:
  CACTVS 3.370: O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O
  OpenEye OEToolkits 1.7.0: C([C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O)OP(=O)(O)O
  OpenEye OEToolkits 1.7.0: C(C1C(C(C(O1)O)O)O)OP(=O)(O)O
  CACTVS 3.370: O[C@@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]1O
  ACDLabs 12.01: O=P(O)(O)OCC1OC(O)C(O)C1O
• Formula: C5 H11 O8 P
• Name: 5-O-phosphono-beta-D-ribofuranose;
  [(2R,3S,4S,5R)-3,4,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE;
  5-O-phosphono-beta-D-ribose;
  5-O-phosphono-D-ribose;
  5-O-phosphono-ribose
• ChEMBL: CHEMBL1235722
• DrugBank: DB04352
• ZINC: ZINC000004228241
• PDB chain: 1qvj Chain A Residue 554

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1qvj The crystal structure and mutational analysis of human NUDT9
• Resolution: 1.91 Å
• Binding residue (original residue number in PDB): A170 D172 R204 R273 Y321 H324
• Binding residue (residue number reindexed from 1): A112 D114 R146 R215 Y263 H266
• Annotation score: 5

Enzymatic activity

• Enzyme Commision number: 3.6.1.13: ADP-ribose diphosphatase.

Gene Ontology

Molecular Function

• GO:0047631 ADP-ribose diphosphatase activity

External links

• PDB: RCSB:1qvj, PDBe:1qvj, PDBj:1qvj
• PDBsum: 1qvj
• PubMed: 12948489
• UniProt: Q9BW91|NUDT9_HUMAN ADP-ribose pyrophosphatase, mitochondrial (Gene Name=NUDT9)