Structure of PDB 4xj7 Chain A Binding Site BS02

Receptor Information
>4xj7 Chain A (length=263) Species: 99287 (Salmonella enterica subsp. enterica serovar Typhimurium str. LT2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHHHGMASMRILLSNDDGVHAPGIQTLAKALREFADVQVVAPDRNRSG
ASNSLTLESSLRTFTFDNGDIAVQMGTPTDCVYLGVNALMRPRPDIVVSG
INAGPNLGDDVIYSGTVAAAMAGRHLGFPALAVSLNGYQHYDTAAAVTCA
LLRGLSREPLRTGRILNVNVPDLPLAQVKGIRVTRCGSRHPADKVIPQED
PRGNTLYWIGPPGDKYDAGPDTDFAAVDEGYVSVTPLHVDLTAHSAHDVV
SDWLDSVGVGTQW
Ligand information
Ligand IDADN
InChIInChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChIKeyOIRDTQYFTABQOQ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
FormulaC10 H13 N5 O4
NameADENOSINE
ChEMBLCHEMBL477
DrugBankDB00640
ZINCZINC000002169830
PDB chain4xj7 Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xj7 Insights into stabilizing interactions in the distorted domain-swapped dimer of Salmonella typhimurium survival protein.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		G40 D100 Y103 G200 P202
Binding residue
(residue number reindexed from 1)		G50 D110 Y113 G210 P212
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.3.5: 5'-nucleotidase.
3.1.3.6: 3'-nucleotidase.
3.6.1.11: exopolyphosphatase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004309 exopolyphosphatase activity
GO:0008252 nucleotidase activity
GO:0008253 5'-nucleotidase activity
GO:0008254 3'-nucleotidase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
GO:0106411 XMP 5'-nucleosidase activity
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:4xj7, PDBe:4xj7, PDBj:4xj7
PDBsum4xj7
PubMed26327371
UniProtP66881|SURE_SALTY 5'/3'-nucleotidase SurE (Gene Name=surE)

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