Structure of PDB 3wqt Chain C Binding Site BS01

Receptor Information
>3wqt Chain C (length=368) Species: 282458 (Staphylococcus aureus subsp. aureus MRSA252) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HYYVSIDIGSSSVKTIVGEKFGINVIGTGQTYTSGIKNGLIDDFDIARQA
IKDTIKKASIASGVDIKEVFLKLPIIGTEVYDESNEIDFYEDTEINGSHI
EKVLEGIREQETEVINVFPIRFIVDKENEVSDPKELIARHSLKVEAGVIA
IQKSILINMIKCVEACGVDVLDVYSDAYNYGSILTATEKELGACVIDIGE
DVTQVAFYERGELVDADSIEMAGRDITDDIAQGLNTSYETAEKVKHQYGH
AFYDSASDQDIFTVEQVDSDETVQYTQKDLSDFIEARVEEIFFEVFDVLQ
DLGLTKVNGGFIVTGGSANLLGVKELLSDMVSEKVRIHTPSQMGIRKPEF
SSAISTISSSIAFDELLD
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain3wqt Chain C Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wqt Crystal structure of FtsA from Staphylococcus aureus
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G12 S13 S14 S15 K17 G208 E209 G232 E251 K254 H255 G325 N328
Binding residue
(residue number reindexed from 1)		G9 S10 S11 S12 K14 G199 E200 G223 E242 K245 H246 G316 N319
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
Biological Process
GO:0043093 FtsZ-dependent cytokinesis
GO:0051301 cell division
Cellular Component
GO:0005886 plasma membrane
GO:0009898 cytoplasmic side of plasma membrane
GO:0032153 cell division site

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3wqt, PDBe:3wqt, PDBj:3wqt
PDBsum3wqt
PubMed24746687
UniProtQ6GHQ0|FTSA_STAAR Cell division protein FtsA (Gene Name=ftsA)

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