Structure of PDB 3ec2 Chain A Binding Site BS01

Receptor Information

>3ec2 Chain A (length=177) Species: 63363 (Aquifex aeolicus)

AKRYWNANLDTYHPKNVSQNRALLTIRVFVHNFNPEEGKGLTFVGSPGVG
KTHLAVATLKAIYEKKGIRGYFFDTKDLIFRLKHLMDEGKDTKFLKTVLN
SPVLVLDDLGSERLSDWQRELISYIITYRYNNLKSTIITTNYSLQRSSVR
ISADLASRLGENVVSKIYEMNELLVIK

Ligand information

• Ligand ID: ADP
• InChI: InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
• InChIKey: XTWYTFMLZFPYCI-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
  ACDLabs 10.04: O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
• Formula: C10 H15 N5 O10 P2
• Name: ADENOSINE-5'-DIPHOSPHATE
• ChEMBL: CHEMBL14830
• DrugBank: DB16833
• ZINC: ZINC000012360703
• PDB chain: 3ec2 Chain A Residue 222

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3ec2 Structural synergy and molecular crosstalk between bacterial helicase loaders and replication initiators.
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): Y45 Y53 G89 V90 G91 K92 T93 H94
• Binding residue (residue number reindexed from 1): Y4 Y12 G48 V49 G50 K51 T52 H53
• Annotation score: 5

Gene Ontology

Molecular Function

• GO:0005524 ATP binding
• GO:0016887 ATP hydrolysis activity

External links

• PDB: RCSB:3ec2, PDBe:3ec2, PDBj:3ec2
• PDBsum: 3ec2
• PubMed: 19013274
• UniProt: O67056