Structure of PDB 5alc Chain L Binding Site BS01

Receptor Information
>5alc Chain L (length=210) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VVTQPPSVSAAPGQKVTISCSGSNSDIGNNYVSWYQQLPGTAPKLLIYDN
NKRPSGIPDRFSGSKSGTSATLAITGLQAGDEADYYCGTWDISLSAGLFG
GGTKVTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAW
KADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHE
GSTVEKTVAP
Ligand information
Ligand IDTIQ
InChIInChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(35-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1
InChIKeyOEKWJQXRCDYSHL-FNOIDJSQSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCSc1nc(N[C@@H]2C[C@H]2c3ccc(F)c(F)c3)c4nnn([C@@H]5C[C@H](OCCO)[C@@H](O)[C@H]5O)c4n1
OpenEye OEToolkits 1.7.6CCCSc1nc(c2c(n1)n(nn2)C3CC(C(C3O)O)OCCO)NC4CC4c5ccc(c(c5)F)F
OpenEye OEToolkits 1.7.6CCCSc1nc(c2c(n1)n(nn2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)OCCO)N[C@@H]4C[C@H]4c5ccc(c(c5)F)F
CACTVS 3.385CCCSc1nc(N[CH]2C[CH]2c3ccc(F)c(F)c3)c4nnn([CH]5C[CH](OCCO)[CH](O)[CH]5O)c4n1
FormulaC23 H28 F2 N6 O4 S
NameTicagrelor
ChEMBLCHEMBL398435
DrugBankDB08816
ZINCZINC000028957444
PDB chain5alc Chain L Residue 1210 [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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PDB5alc Structural and Functional Characterisation of a Specific Antidote for Ticagrelor.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		G89 T90 W91 S95A F98
Binding residue
(residue number reindexed from 1)		G88 T89 W90 S95 F99
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.13,Kd=7.4nM
External links