Structure of PDB 3cja Chain A Binding Site BS01

Receptor Information
>3cja 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 IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain3cja 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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PDB3cja Structural insight into signal conversion and inactivation by NTPDase2 in purinergic signaling
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G47 S48 S49 H50 T122 G203 G204 A205 R245 D246 A347 Y350 R394
Binding residue
(residue number reindexed from 1)		G12 S13 S14 H15 T87 G168 G169 A170 R210 D211 A305 Y308 R352
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:3cja, PDBe:3cja, PDBj:3cja
PDBsum3cja
PubMed18458329
UniProtO35795|ENTP2_RAT Ectonucleoside triphosphate diphosphohydrolase 2 (Gene Name=Entpd2)

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