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Receptor Information

>4br7 Chain A (length=356) Species: 446 (Legionella pneumophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PCEKHSCIAVIDAGSTGSRLHIYSYDTDDTNTPIHIEEIWNKKIKPGFAS
IQPNSVTIDAYLTMLLADAPIHNIPVYFYATAGMRLLPQSQQKKYYDELD
YWFRQQSQWQLVEAKTITGNDEALFDWLAVNYKLDTLKSVQNKSVGVMDM
GGASVQIVFPMPKNAEISKHNQVELNIYGQNINLYVHSFLGLGQTEMSHQ
FLNSPSCFANDYPLPDGESGQGNAPSCKEEVTSLMNSVHKVNQQIQPLLA
LNPVNEWYSIGGISNLASSQLFHFENSELTNQSLLQQGDNQICHQQWDIL
NGQYPDDEYLYQYCLLSSYYYALMVDGYGINPNQTIHYIPPEQNLDWTIG
VVLHRA

Ligand ID

AU1

InChI

InChI=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

InChIKey

FJNYKURUYWTJIG-KQYNXXCUSA-N

SMILES

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

Formula

C10 H16 N6 O9 P2

Name

5'-O-[(R)-hydroxy(phosphonoamino)phosphoryl]adenosine;
Adenosine 5-(alpha,beta-imido)diphosphate

PDB chain

4br7 Chain A Residue 1394 [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	4br7 Crystallographic Snapshots Along the Reaction Pathway of Nucleoside Triphosphate Diphosphohydrolases
Resolution	1.8 Å
Binding residue (original residue number in PDB)	Q231 G299 N302 L303 Y346 Y350
Binding residue (residue number reindexed from 1)	Q194 G262 N265 L266 Y309 Y313
Annotation score	1

Enzyme Commision number

3.6.1.5: apyrase.

	Molecular Function
GO:0000166	nucleotide binding
GO:0016787	hydrolase activity
GO:0046872	metal ion binding

PDB	RCSB:4br7, PDBe:4br7, PDBj:4br7
PDBsum	4br7
PubMed	23830739
UniProt	Q5ZUA2

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Structure of PDB 4br7 Chain A Binding Site BS01