Structure of PDB 5alc Chain H Binding Site BS01

Receptor Information

>5alc Chain H (length=216) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

VQLQESGAEVKKPGSSVRVSCKASGGTFDSYSIHWVRQAPGQGLEWMGGI
IPAFGTLSSAQDFQARVTISADKSTSTAYMELSGLRSEDTAVYYCARGSH
LYPNDALAIWGQGTLVTVSSASTKGPSVFPLAPSSKSTAALGCLVKDYFP
EPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICN
VNHKPSNTKVDKRVEP

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

Software	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

PDB chain

5alc Chain L Residue 1210 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5alc Structural and Functional Characterisation of a Specific Antidote for Ticagrelor.
Resolution	1.7 Å
Binding residue (original residue number in PDB)	H35 W47 I52 L57 Y99 D100J L100L
Binding residue (residue number reindexed from 1)	H34 W46 I51 L57 Y102 D105 L107
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=8.13,Kd=7.4nM

External links

PDB	RCSB:5alc, PDBe:5alc, PDBj:5alc
PDBsum	5alc
PubMed	25788700

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