Structure of PDB 8wj3 Chain O Binding Site BS01

Receptor Information
>8wj3 Chain O (length=657) Species: 1761874 (Paenibacillus sp. 453mf) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STYIGTVQDVNGANIRVVLDSSLKFVDGQGYRIGQIGSFVRIPIGYINLF
GIVSQVGAGAVPDKLLEVEPYGHRWISVQLVGEEGIKKEFERGVSQYPTI
GDKVHIVTEPDLKKIYGTQNKKYISLGNIASVDSIPALVNIDTLVTRHSA
VLGSTGSGKSTTVTSILQRISDMSQFPSARIIVFDIHGEYAAAFKGKAKV
YKVTPSNNELKLSIPYWALTCDEFLSVAFGGLEGSGRNALIDKIYELKLQ
TLKRQEYEGINEDSLTVDTPIPFSIHKLWFDLYRAEISTHYVQGSHSEEN
EALLLGEDGNPVQKGDSLKVVPPIYMPHYLSNRGKNIRKPLEGLASLLKD
PRYEFLFNADDWSVNLDGKTNKDLDALLETWVGSEESISIFDLSGMPSSI
LDTLIGILIRILYDSLFWSRNQPEGGRERPLLVVLEEAHTYLGKDSRGIA
IDGVRKIVKEGRKYGIGMMLVSQRPSEIDSTILSQCGTLFALRMNNSSDR
NHVLGAVSDSFEGLMGMLPTLRTGEAIIIGESVRLPMRTIISPPPFGRRP
DSLDPDVTAKWSNNRVQGDYKEVLTLWRQKKVRSQRIVENIKRLPVSNIL
SIGYEADSMTLEIEFNHGLVYQYYDVPETLHTELLAAESHGKFFNSQIKN
NYRFSRI
Ligand information
Ligand IDAGS
InChIInChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
InChIKeyNLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC10 H16 N5 O12 P3 S
NamePHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
ChEMBLCHEMBL131890
DrugBankDB02930
ZINCZINC000008295128
PDB chain8wj3 Chain O Residue 701 [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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PDB8wj3 Cryo-EM structure of a bacterial protein
Resolution3.36 Å
Binding residue
(original residue number in PDB)		T169 G172 K173 S174 T175 E203 T546
Binding residue
(residue number reindexed from 1)		T155 G158 K159 S160 T161 E189 T523
Annotation score1
External links