Structure of PDB 8wk0 Chain L Binding Site BS01

Receptor Information
>8wk0 Chain L (length=644) Species: 1761874 (Paenibacillus sp. 453mf) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STYIGTVQDVNGANIRVVLDGQIGSFVRIPIGYINLFGIVSQVGAGAVPD
KLLEVEPYGHRWISVQLVGEEGIKKEFERGVSQYPTIGDKVHIVTEPDLK
KIYGTQNKKYISLGNIASVDSIPALVNIDTLVTRHSAVLGSTGSGKSTTV
TSILQRISDMSQFPSARIIVFDIHGEYAAAFKGKAKVYKVTPSNNELKLS
IPYWALTCDEFLSVAFGGLEGSGRNALIDKIYELKLQTLKRQEYEGINED
SLTVDTPIPFSIHKLWFDLYRAEISTHYVQGSHSEENEALLLGEDGNPVQ
KGDSLKVVPPIYMPHYLSNRGKNIRKPLEGLASLLKDPRYEFLFNADDWS
VNLDGKTNKDLDALLETWVGSEESISIFDLSGMPSSILDTLIGILIRILY
DSLFWSRNQPEGGRERPLLVVLEEAHTYLGKDSRGIAIDGVRKIVKEGRK
YGIGMMLVSQRPSEIDSTILSQCGTLFALRMNNSSDRNHVLGAVSDSFEG
LMGMLPTLRTGEAIIIGESVRLPMRTIISPPPFGRRPDSLDPDVTAKWSN
NRVQGDYKEVLTLWRQKKVRSQRIVENIKRLPVSNILSIGYEADSMTLEI
EFNHGLVYQYYDVPETLHTELLAAESHGKFFNSQIKNNYRFSRI
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 chain8wk0 Chain L 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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PDB8wk0 Cryo-EM structure of a bacterial protein
Resolution3.34 Å
Binding residue
(original residue number in PDB)		T169 G172 K173 S174 T175 E203 P566 R572
Binding residue
(residue number reindexed from 1)		T142 G145 K146 S147 T148 E176 P530 R536
Annotation score1
External links