Structure of PDB 5qty Chain A Binding Site BS01

Receptor Information
>5qty Chain A (length=238) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVE
SPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLE
TTVGYGDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKI
PLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVW
HLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
Ligand information
Ligand IDQLJ
InChIInChI=1S/C32H33ClN8O5/c1-3-46-31(43)26-7-5-4-6-25(38-30(42)13-8-21-16-22(33)9-12-29(21)41-19-35-39-40-41)28-17-20(14-15-34-28)24-11-10-23(18-27(24)37-26)36-32(44)45-2/h8-19,25-26,37H,3-7H2,1-2H3,(H,36,44)(H,38,42)/b13-8+/t25-,26+/m0/s1
InChIKeySBASSQZHYOTWFU-RXPDHRDVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOC(=O)[C@H]1CCCC[C@H](NC(=O)/C=C/c2cc(Cl)ccc2n3cnnn3)c4cc(ccn4)c5ccc(NC(=O)OC)cc5N1
OpenEye OEToolkits 2.0.6CCOC(=O)[C@H]1CCCC[C@@H](c2cc(ccn2)-c3ccc(cc3N1)NC(=O)OC)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl
ACDLabs 12.01C2(CCCCC(c3cc(c1c(cc(cc1)NC(OC)=O)N2)ccn3)NC(=O)[C@H]=[C@H]c4cc(ccc4n5nnnc5)Cl)C(OCC)=O
OpenEye OEToolkits 2.0.6CCOC(=O)C1CCCCC(c2cc(ccn2)-c3ccc(cc3N1)NC(=O)OC)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl
CACTVS 3.385CCOC(=O)[CH]1CCCC[CH](NC(=O)C=Cc2cc(Cl)ccc2n3cnnn3)c4cc(ccn4)c5ccc(NC(=O)OC)cc5N1
FormulaC32 H33 Cl N8 O5
Nameethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-15-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecine-2-carboxylate
ChEMBLCHEMBL4645389
DrugBank
ZINCZINC000203929955
PDB chain5qty Chain A Residue 301 [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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PDB5qty Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		R39 H40 L41 H57 I151 D189 A190 C191 K192 G193 S195 T213 W215 G216 G218 C219 G226 V227 Y228
Binding residue
(residue number reindexed from 1)		R26 H27 L28 H44 I141 D182 A183 C184 K185 G186 S188 T206 W208 G209 G211 C212 G219 V220 Y221
Annotation score1
Binding affinityMOAD: Ki=2.5nM
BindingDB: Ki=2.5nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 K192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H44 D93 K185 G186 D187 S188 G189
Enzyme Commision number 3.4.21.27: coagulation factor XIa.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5qty, PDBe:5qty, PDBj:5qty
PDBsum5qty
PubMed31932224
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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