Structure of PDB 6f2y Chain B Binding Site BS01

Receptor Information
>6f2y Chain B (length=719) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WVTEACAQCPEGFDQPPVILFSMDGFRAEYLQTWSTLLPNINKLKTCGLH
SKYMRAVYPTKAFPNHYTIVTGLYPESHGIIDNNMYDVYLNKNFSLSSVE
KSNPAWWSGQPIWLTAMYQGLKAASYYWPGSDVAVNGSFPNIYRNYSNSV
PYESRIATLLQWLDLPKAERPSFYTIYVEEPDSAGHKSGPVSAGVIKALQ
LVDDAFGMLMEGLKQRNLHNCVNIIVLADHGMDQTSCDRVEYMTDYFPEI
NFYMYQGPAPRIRTRNIPQDFFTFNSEEIVRDLSCRKSDQHFKPYLTPDL
PKRLHYAKNVRIDKVHLMVDRQWLAYRNKNCEGGTHGYNNEFKSMEAIFL
AHGPSFKEKTVIEPFENIEVYNLLCDLLHIQPAPNNGSHGSLNHLLKAPF
YQPSHAEELSKSAGCGFTTPLPKDSLNCSCLALQEEQVNQRLNLNRGEVS
ATEKTNLPFGRPRVIQKNKDHCLLYHREYVSGFGKAMKMPMWSSYTVPKP
GDTSSLPPTVPDCLRADVRVDPSESQKCSFYLADQNIDHGFLYPPAIKGN
NESQYDALITSNLVPMYKEFKKMWDYFHKVLLIKYAIERNGVNVVSGPIF
DYNYDGHFDAPDEITNYVAGTDVPVPTHYFVVLTSCKNKTHTPDSCPGWL
DVLPFVVPHRPTNVESCPEKAEDLWVEERFKAHIARVRDVELLTGLDFYQ
EKTQPVSEILQLKTYLPTF
Ligand information
Ligand IDB4P
InChIInChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
InChIKeyYOAHKNVSNCMZGQ-XPWFQUROSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)N
FormulaC20 H28 N10 O19 P4
NameBIS(ADENOSINE)-5'-TETRAPHOSPHATE
ChEMBLCHEMBL339385
DrugBank
ZINCZINC000096014967
PDB chain6f2y Chain B Residue 1001 [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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PDB6f2y Crystal structure and substrate binding mode of ectonucleotide phosphodiesterase/pyrophosphatase-3 (NPP3).
Resolution2.4 Å
Binding residue
(original residue number in PDB)		D168 K205 A206 F207 N227 K245 Y290 Y321 D326 H330 H374 N477 C478 E479 G480 G481 H483
Binding residue
(residue number reindexed from 1)		D24 K61 A62 F63 N83 K101 Y146 Y177 D182 H186 H230 N330 C331 E332 G333 G334 H336
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.4.1: phosphodiesterase I.
3.6.1.9: nucleotide diphosphatase.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0016787 hydrolase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:6f2y, PDBe:6f2y, PDBj:6f2y
PDBsum6f2y
PubMed30022031
UniProtP97675|ENPP3_RAT Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (Gene Name=Enpp3)

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