Structure of PDB 5alb Chain H Binding Site BS01

Receptor Information

>5alb Chain H (length=228) Species: 9606 (Homo sapiens)

VQLQESGAEVKKPGSSVRVSCKASGGTFDSYSIHWVRQAPGQGLEWMGGI
IPAFGTLSSAQDFQARVTISADKSTSTAYMELSGLRSEDTAVYYCARGSF
DYYFWSASHPPNDALAIWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGT
AALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVP
SSSLGTQTYICNVNHKPSNTKVDKRVEP

Ligand information

• Ligand ID: TIQ
• InChI: InChI=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
• InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
• SMILES:
  CACTVS 3.385: CCCSc1nc(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 1.7.6: CCCSc1nc(c2c(n1)n(nn2)C3CC(C(C3O)O)OCCO)NC4CC4c5ccc(c(c5)F)F
  OpenEye OEToolkits 1.7.6: CCCSc1nc(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 3.385: CCCSc1nc(N[CH]2C[CH]2c3ccc(F)c(F)c3)c4nnn([CH]5C[CH](OCCO)[CH](O)[CH]5O)c4n1
• Formula: C23 H28 F2 N6 O4 S
• Name: Ticagrelor
• ChEMBL: CHEMBL398435
• DrugBank: DB08816
• ZINC: ZINC000028957444
• PDB chain: 5alb Chain L Residue 1210

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5alb Structural and Functional Characterisation of a Specific Antidote for Ticagrelor.
• Resolution: 2.16 Å
• Binding residue (original residue number in PDB): H35 I52 T56 S58 Y99 W100B P100H D100J
• Binding residue (residue number reindexed from 1): H34 I51 T56 S58 Y102 W105 P111 D113
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=10.71,Kd=19.6pM

External links

• PDB: RCSB:5alb, PDBe:5alb, PDBj:5alb
• PDBsum: 5alb
• PubMed: 25788700