Structure of PDB 3cj9 Chain A Binding Site BS02

Receptor Information
>3cj9 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
MGQRAIVSLSGTSNATLCRDLVSRLFNISSCPFSQCSFNGVFQPPVAGNF
IAFSAFYYTVDFLTTVMGLPVGTLKQLEEATEITCNQTWTELQARVPGQK
TRLADYCAVAMFIHQLLSRGYHFDERSFREVVFQKKAADTAVGWALGYML
NLTNLIPADLPGLRKGTHF
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain3cj9 Chain A Residue 501 [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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PDB3cj9 Structural insight into signal conversion and inactivation by NTPDase2 in purinergic signaling
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H50 G203 R245 D246 Y350 R394 Y398
Binding residue
(residue number reindexed from 1)		H15 G168 R210 D211 Y308 R352 Y356
Annotation score4
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:3cj9, PDBe:3cj9, PDBj:3cj9
PDBsum3cj9
PubMed18458329
UniProtO35795|ENTP2_RAT Ectonucleoside triphosphate diphosphohydrolase 2 (Gene Name=Entpd2)

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