Structure of PDB 3wt0 Chain B Binding Site BS01

Receptor Information
>3wt0 Chain B (length=376) Species: 196620 (Staphylococcus aureus subsp. aureus MW2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEHYYVSIDIGSSSVKTIVGEKFHNGINVIGTGQTYTSGIKNGLIDDFDI
ARQAIKDTIKKASIASGVDIKEVFLKLPIIGTEVYDESNEIDFYEDTEIN
GSHIEKVLEGIREKNDVQETEVINVFPIRFIVDKENEVSDPKELIARHSL
KVEAGVIAIQKSILINMIKCVEACGVDVLDVYSDAYNYGSILTATEKELG
ACVIDIGEDVTQVAFYERGELVDADSIEMAGRDITDDIAQGLNTSYETAE
KVKHQYGHAFYDSASDQDIFTVEQVDSDETVQYTQKDLSDFIEARVEEIF
FEVFDVLQDLGLTKVNGGFIVTGGSANLLGVKELLSDMVSEKVRIHTPSQ
MGIRKPEFSSAISTISSSIAFDELLD
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 chain3wt0 Chain B Residue 400 [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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PDB3wt0 Crystal Structure Analysis of Cell Division Protein
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G12 S13 S14 K17 G208 E209 G232 E251 K254 H255 G325 N328 L329 E358
Binding residue
(residue number reindexed from 1)		G11 S12 S13 K16 G207 E208 G231 E250 K253 H254 G324 N327 L328 E357
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Biological Process
External links
PDB RCSB:3wt0, PDBe:3wt0, PDBj:3wt0
PDBsum3wt0
PubMed
UniProtQ8NX33|FTSA_STAAW Cell division protein FtsA (Gene Name=ftsA)

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