Structure of PDB 8k4b Chain A Binding Site BS02

Receptor Information
>8k4b Chain A (length=563) Species: 373153 (Streptococcus pneumoniae D39) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSFIPILVKQRGLIANIVLATLLVTVINIVGSYYLQSIIDTYVPDQMRST
LGIISIGLVIVYILQQILSYAQEYLLLVLGQRLSIDVILSYIKHVFHLPM
SFFATRRTGEIVSRFTDANSIIDALASTILSIFLDVSTVVIISLVLFSQN
TNLFFMTLLALPIYTVIIFAFMKPFEKMNRDTMEANAVLSSSIIEDINGI
ETIKSLTSESQRYQKIDKEFVDYLKKSFTYSRAESQQKALKKVAHLLLNV
GILWMGAVLVMDGKMSLGQLITYNTLLVYFTNPLENIINLQTKLQTAQVA
NNRLNEVYLVASEFEEKKTVEDLSLMKGDMTFKQVHYKYGYGRDVLSDIN
LTVPQGSKVAFVGISGSGKTTLAKMMVNFYDPSQGEISLGGVNLNQIDKK
ALRQYINYLPQQPYVFNGTILENLLLGAKEGTTQEDILRAVELAEIREDI
ERMPLNYQTELTSDGAGISGGQRQRIALARALLTDAPVIILDEATSSLDI
LTEKRIVDNLIALDKTLIFIAHRLTIAERTEKVVVLDQGKIVEEGKHADL
LAQGGFYAHLVNS
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
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)OP(=O)(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)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain8k4b Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8k4b Cryo-EM structure of nucleotide-bound ComA with ZinC ion
Resolution3.9 Å
Binding residue
(original residue number in PDB)		G621 S623
Binding residue
(residue number reindexed from 1)		G467 S469
Annotation score5
Enzymatic activity
Enzyme Commision number 3.4.22.-
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008233 peptidase activity
GO:0008234 cysteine-type peptidase activity
GO:0016887 ATP hydrolysis activity
GO:0034040 ATPase-coupled lipid transmembrane transporter activity
GO:0043214 ABC-type bacteriocin transporter activity
GO:0140359 ABC-type transporter activity
Biological Process
GO:0006508 proteolysis
GO:0006869 lipid transport
GO:0043213 bacteriocin transport
GO:0055085 transmembrane transport
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8k4b, PDBe:8k4b, PDBj:8k4b
PDBsum8k4b
PubMed37935699
UniProtA0A0H2ZPI8

[Back to BioLiP]