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Receptor Information

>5qtv 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 ID

QLS

InChI

InChI=1S/C28H27ClF3N9O3/c1-44-27(43)35-18-8-9-19-21(13-18)36-24(28(30,31)32)5-3-2-4-20(26-33-14-22(19)38-26)37-25(42)11-6-16-12-17(29)7-10-23(16)41-15-34-39-40-41/h6-15,20,24,36H,2-5H2,1H3,(H,33,38)(H,35,43)(H,37,42)/b11-6+/t20-,24+/m0/s1

InChIKey

UXHSEEJCQYWDBB-UENHJXRBSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	COC(=O)Nc1ccc-2c(c1)N[C@H](CCCC[C@@H](c3[nH]c2cn3)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl)C(F)(F)F
OpenEye OEToolkits 2.0.6	COC(=O)Nc1ccc-2c(c1)NC(CCCCC(c3[nH]c2cn3)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl)C(F)(F)F
CACTVS 3.385	COC(=O)Nc1ccc2c(N[C@H](CCCC[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]c2cn5)C(F)(F)F)c1
CACTVS 3.385	COC(=O)Nc1ccc2c(N[CH](CCCC[CH](NC(=O)C=Cc3cc(Cl)ccc3n4cnnn4)c5[nH]c2cn5)C(F)(F)F)c1
ACDLabs 12.01	[C@H](=CC(=O)NC2CCCCC(Nc1c(ccc(NC(OC)=O)c1)c3cnc2n3)C(F)(F)F)c4cc(Cl)ccc4n5nnnc5

Formula

C28 H27 Cl F3 N9 O3

Name

methyl [(2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecin-14-yl]carbamate

PDB chain

5qtv Chain A Residue 301 [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	5qtv Orally bioavailable amine-linked macrocyclic inhibitors of factor XIa.
Resolution	2.2 Å
Binding residue (original residue number in PDB)	R39 H40 L41 H57 L147 I151 D189 A190 C191 K192 G193 S195 T213 W215 G216 G218 C219 G226 V227
Binding residue (residue number reindexed from 1)	R26 H27 L28 H44 L137 I141 D182 A183 C184 K185 G186 S188 T206 W208 G209 G211 C212 G219 V220
Annotation score	1
Binding affinity	MOAD: Ki=1.1nM

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.

	Molecular Function
GO:0004252	serine-type endopeptidase activity

	Biological Process
GO:0006508	proteolysis

PDB	RCSB:5qtv, PDBe:5qtv, PDBj:5qtv
PDBsum	5qtv
PubMed	31932224
UniProt	P03951\|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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Structure of PDB 5qtv Chain A Binding Site BS01