Structure of PDB 4br0 Chain A Binding Site BS01

Receptor Information
>4br0 Chain A (length=419) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PALKYGIVLDAGSSHTSMFVYKWPADKENDTGIVGQHSSCDVQGGGISSY
ANDPSKAGQSLVRCLEQALRDVPRDRHASTPLYLGATAGMRLLNLTSPEA
TARVLEAVTQTLTQYPFDFRGARILSGQDEGVFGWVTANYLLENFIKYGW
VGRWIRPRKGTLGAMDLGGASTQITFETTSPSEDPGNEVHLRLYGQHYRV
YTHSFLCYGRDQILLRLLASALQIHRFHPCWPKGYSTQVLLQEVYQSPCT
MGQSAIVSLSGTSNATLCRDLVSRLFNISSCPFSQCSFNGVFQPPVAGNF
IAFSAFYYTVDFLTTVMGLPVGTLKQLEEATEITCNQTWTELQARVPGQK
TRLADYCAVAMFIHQLLSRGYHFDERSFREVVFQKKAADTAVGWALGYML
NLTNLIPADLPGLRKGTHF
Ligand information
Ligand IDAU1
InChIInChI=1S/C10H16N6O9P2/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(25-10)1-24-27(22,23)15-26(19,20)21/h2-4,6-7,10,17-18H,1H2,(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyFJNYKURUYWTJIG-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(NP(=O)(O)O)O)O)O)N
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(NP(=O)(O)O)O)O)O)N
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
FormulaC10 H16 N6 O9 P2
Name5'-O-[(R)-hydroxy(phosphonoamino)phosphoryl]adenosine;
Adenosine 5-(alpha,beta-imido)diphosphate
ChEMBLCHEMBL576570
DrugBank
ZINCZINC000013508991
PDB chain4br0 Chain A Residue 1462 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4br0 Crystallographic Snapshots Along the Reaction Pathway of Nucleoside Triphosphate Diphosphohydrolases
Resolution2.05 Å
Binding residue
(original residue number in PDB)		G47 S48 S49 H50 T122 G203 G204 D246 Y350 R394 Y398 F461
Binding residue
(residue number reindexed from 1)		G12 S13 S14 H15 T87 G168 G169 D211 Y308 R352 Y356 F419
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.-
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:4br0, PDBe:4br0, PDBj:4br0
PDBsum4br0
PubMed23830739
UniProtO35795|ENTP2_RAT Ectonucleoside triphosphate diphosphohydrolase 2 (Gene Name=Entpd2)

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