Structure of PDB 8dk3 Chain A Binding Site BS01

Receptor Information
>8dk3 Chain A (length=455) Species: 652611 (Pseudomonas aeruginosa PA14) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SETFILTSIELYNWGGFQGYHRAEIDPSGTAVIGPTGSGKTTLVDALMTL
LCANPRYNLASTGGHESDRDLVSYVRGVTGPGDGGVEQSHIARQGKTVTA
IAATLERDGAQVRLGAVLWFEGTSSSASDLKKLWLLSESPEQTLEHWLSQ
HHAGGMRALRQMEKDGMGIWPYPSKKAFLARLRDYFEVGENAFTLLNRAA
GLKQLNSIDEIFRELVLDDRSAFERAAEVASSFVTQLLSYIDHEVSMIEE
RLDDLNSTMQRVDFQPGRYLRLVAKKVIHESLRTLQHAQRQLNSAKALQA
LVGLLKDACEHSRNQGAKALLDPRFRLEFAVSVIDREGNNLIETRTGSQG
GSGGEKEIIASYVLTASLSYALCPDGSSRPLFGTIVLDQAFSRSSHAVAG
RIIAALREFGLHAVFITPNKEMRLLRHHTRSAVVVHRRGVESSLVSLSWE
ALDEH
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 chain8dk3 Chain A Residue 1201 [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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PDB8dk3 The SMC-family Wadjet complex protects bacteria from plasmid transformation by recognition and cleavage of closed-circular DNA.
Resolution3.28 Å
Binding residue
(original residue number in PDB)		G46 S47 G48 K49 T50 T51 R78 V87 G89
Binding residue
(residue number reindexed from 1)		G37 S38 G39 K40 T41 T42 R69 V78 G80
Annotation score1
External links