Structure of PDB 7ola Chain C Binding Site BS01

Receptor Information
>7ola Chain C (length=431) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKQLLNQLGHEERTKMEENWIEEGKRGRKPTTISPIKCAYILNEHLTFIL
FDDEENTKLAMYQFDEGIYTQNTTIIKRVISYLEPKHNSNKADEVIYHLT
NMVDIKEKTNSPYLIPVKNGVFNRKTKQLESFTPDYIFTSKIDTSYVRQD
IVPEINGWNIDRWIEEIACNDNQVVKLLWQVINDSMNGNYTRKKAIFFVG
DGNNGKGTFQELLSNVIGYSNIASLKVNEFDERFKLSVLEGKTAVIGDDV
PVGVYVDDSSNFKSVVTGDPVLVEFKNKPLYRATFKCTVIQSTNGMPKFK
DKTGGTLRRLLIVPFNANFNGIKENFKIKEDYIKNQQVLEYVLYKAINLD
FETFDIPDASKKMLEVFKEDNDPVYGFKVNMFRKVPKYIVYAFYKEYCDE
NGYNALSSNKFYKQFEHNYWTDAQRRRIYNN
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 chain7ola Chain C Residue 1201 [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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PDB7ola Staphylococcal self-loading helicases couple the staircase mechanism with inter domain high flexibility.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		W478 G517 N518 G520 K521 G522 T523 F634 E639 N640 F641 I643 K644
Binding residue
(residue number reindexed from 1)		W163 G202 N203 G205 K206 G207 T208 F319 E324 N325 F326 I328 K329
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity

View graph for
Molecular Function
External links
PDB RCSB:7ola, PDBe:7ola, PDBj:7ola
PDBsum7ola
PubMed35871290
UniProtA0A1S5ZIL8

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