Structure of PDB 5xg3 Chain A Binding Site BS01

Receptor Information
>5xg3 Chain A (length=371) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFLKRLDVIGFKSFARISVDFVKGVTAVVGPNGSGKSNITDAIRWVLGRG
GMEDIIFAGSDSRKRLNLAEVTLTLDNDDHFLPIDFHEVSVTRRVYRSGE
EFLINNQPCRLKDIIDLFMGKAFSIISQGKVEEILSSKAEDRRSIFEEAA
GVLKYKTRKKKAENKLFETQDNLNRVEDILHELEGQVEIDEFERVNERYK
FLSEQKEDLTEAKNTLFQVIEEMDEEMTKRFNDTFVQIRSHFDQVFRSLF
GGGRAELRLTDPNLHSGVEIIAQPPKKLNLNLLSGGERALTAIALLFSIL
KVRPVPFCVLDQVEAALDEANVFRFAQYLKKYSSDTQFIVITHRKGTMEE
ADVLYGVTMQESGVSKVISVK
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 chain5xg3 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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PDB5xg3 Structure of Full-Length SMC and Rearrangements Required for Chromosome Organization
Resolution3.5 Å
Binding residue
(original residue number in PDB)		K12 N33 G36 K37 S38 N39 R57 Q143
Binding residue
(residue number reindexed from 1)		K12 N32 G35 K36 S37 N38 R49 Q128
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5xg3, PDBe:5xg3, PDBj:5xg3
PDBsum5xg3
PubMed28689660
UniProtP51834|SMC_BACSU Chromosome partition protein Smc (Gene Name=smc)

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