Structure of PDB 4lqy Chain A Binding Site BS01

Receptor Information

>4lqy Chain A (length=379) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LPPKLLLVSFDGFRADYLKNYEFPHLQNFIKEGVLVEHVKNVFITKTFPN
HYSIVTGLYEESHGIVANSMYDAVTKKHFSDSNDKDPFWWNEAVPIWVTN
QLQENRSSAAAMWPGTDVPIHDTISSYFMNYNSSVSFEERLNNITMWLNN
SNPPVTFATLYWEEPDASGHKYGPEDKENMSRVLKKIDDLIGDLVQRLKM
LGLWENLNVIITSDHGMTQCSQDRLINLDSCIDHSYYTLIDLSPVAAILP
KINRTEVYNKLKNCSPHMNVYLKEDIPNRFYYQHNDRIQPIILVADEGWT
IVLNESSQKLGDHGYDNSLPSMHPFLAAHGPAFHKGYKHSTINIVDIYPM
MCHILGLKPHPNNGTFGHTKCLLVDQWCI

Ligand information

Ligand ID

AMP

InChI

InChI=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

InChIKey

UDMBCSSLTHHNCD-KQYNXXCUSA-N

SMILES

Software	SMILES
CACTVS 3.370	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01	O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N

Formula

C10 H14 N5 O7 P

Name

ADENOSINE MONOPHOSPHATE

PDB chain

4lqy Chain A Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4lqy Molecular basis of purinergic signal metabolism by ectonucleotide pyrophosphatase/phosphodiesterases 4 and 1 and implications in stroke.
Resolution	1.54 Å
Binding residue (original residue number in PDB)	D34 T70 F71 N91 D104 Y154 Y184 D189 H336
Binding residue (residue number reindexed from 1)	D11 T47 F48 N68 D81 Y131 Y161 D166 H313
Annotation score	5
Binding affinity	MOAD: ic50=129uM PDBbind-CN: -logKd/Ki=3.89,IC50=129uM

Enzymatic activity

Enzyme Commision number

3.6.1.29: bis(5'-adenosyl)-triphosphatase.

External links

PDB	RCSB:4lqy, PDBe:4lqy, PDBj:4lqy
PDBsum	4lqy
PubMed	24338010
UniProt	Q9Y6X5\|ENPP4_HUMAN Bis(5'-adenosyl)-triphosphatase ENPP4 (Gene Name=ENPP4)

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