Structure of PDB 4ux3 Chain A Binding Site BS01

Receptor Information
>4ux3 Chain A (length=436) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YIKRVIIKGFKTYRNETIIDNFSPHQNVIIGSNGSGKSNFFAAIRFVLSD
DYSNLKREERQGLIHQGSGGSVMSASVEIVIRRTVGLKKDDYQLNDRNVT
KGDIVRMLETAGFSMNNPYNIVPQGKIVALTNAKDKERLQLLEDVVGAKS
FEVKLKASLKKMEETEQKKIQINKEMGELNSKLSEMEQERKELEKYNELE
RNRKIYQFTLYDRELNEVINQMETSDQLLQRLNDMNTEISGLKNVNKRAF
ENFKKFNERRKDLAERASELDESKDSIQDLIVKLKQQKVNAVDSTFQKVS
ENFEAVFERLVPRGTAKLIIHSISVSFNSKQNEQLHVEQLSGGQKTVCAI
ALILAIQMVDPASFYLFDEIDAALDKQYRTAVATLLKELSKNAQFICTTF
RTDMLQVADKFFRVKYENKISTVIEVNREEAIGFIR
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 chain4ux3 Chain A Residue 9999 [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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PDB4ux3 Closing the Cohesin Ring: Structure and Function of its Smc3-Kleisin Interface.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		K12 T13 G35 G37 K38 S39 N40 G63 L64 H66 E1155
Binding residue
(residue number reindexed from 1)		K11 T12 G34 G36 K37 S38 N39 G62 L63 H65 E369
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity

View graph for
Molecular Function
External links
PDB RCSB:4ux3, PDBe:4ux3, PDBj:4ux3
PDBsum4ux3
PubMed25414305
UniProtP47037|SMC3_YEAST Structural maintenance of chromosomes protein 3 (Gene Name=SMC3)

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