Structure of PDB 6zz6 Chain B Binding Site BS03

Receptor Information
>6zz6 Chain B (length=423) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPYIKRVIIKGFKTYRNETIIDNFSPHQNVIIGSNGSGKSNFFAAIRFVL
SDDYSNLKREERQGLIHQGSGGSVMSASVEIVFHDPDHSMILPSGVLSRG
DDEVTIRRTVGLKKDDYQLNDRNVTKGDIVRMLETAGFSMNNPYNIVPQG
KIVALTNAKDKERLQLLEDVVGAKSFEVKLKASLKKMEETEQKKIQINKE
MGELNSKLSEMEQERKELEKYNELERNRKRAFENFKKFNERRKDLAERAS
ELDESKDSIQDLIVKLKQQKVNAVDSTFQKVSENFEAVFERLVPRGTAKL
IIHRYTGVSISVSFNSKQNEQLHVEQLSGGQKTVCAIALILAIQMVDPAS
FYLFDQIDAALDKQYRTAVATLLKELSKNAQFICTTFRTDMLQVADKFFR
VKYENKISTVIEVNREEAIGFIR
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain6zz6 Chain B Residue 2000 [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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PDB6zz6 Transport of DNA within cohesin involves clamping on top of engaged heads by Scc2 and entrapment within the ring by Scc3.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		K12 G35 G37 K38 S39 N40 Q67 Q148 F1186
Binding residue
(residue number reindexed from 1)		K13 G36 G38 K39 S40 N41 Q68 Q149 F387
Annotation score5
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:6zz6, PDBe:6zz6, PDBj:6zz6
PDBsum6zz6
PubMed32930661
UniProtP47037|SMC3_YEAST Structural maintenance of chromosomes protein 3 (Gene Name=SMC3)

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