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Receptor Information

>6usy Chain A (length=236) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVE
SPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLE
TTVNYTDSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKI
PLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVW
HLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQ

Ligand ID

QGS

InChI

InChI=1S/C28H28N2O4/c1-16(2)19-10-20(18-6-7-26-23(13-18)24(29)15-34-26)12-21(11-19)25(31)14-30-9-8-17-4-3-5-22(27(17)30)28(32)33/h3-13,16,24-25,31H,14-15,29H2,1-2H3,(H,32,33)/t24-,25-/m1/s1

InChIKey

GOERAAJVARXHDP-JWQCQUIFSA-N

SMILES

Software	SMILES
CACTVS 3.385	CC(C)c1cc(cc(c1)c2ccc3OC[C@@H](N)c3c2)[C@H](O)Cn4ccc5cccc(C(O)=O)c45
ACDLabs 12.01	c1n(c2c(cccc2c1)C(O)=O)CC(c5cc(c4ccc3c(C(CO3)N)c4)cc(c5)C(C)C)O
OpenEye OEToolkits 2.0.7	CC(C)c1cc(cc(c1)[C@@H](Cn2ccc3c2c(ccc3)C(=O)O)O)c4ccc5c(c4)[C@@H](CO5)N
OpenEye OEToolkits 2.0.7	CC(C)c1cc(cc(c1)C(Cn2ccc3c2c(ccc3)C(=O)O)O)c4ccc5c(c4)C(CO5)N
CACTVS 3.385	CC(C)c1cc(cc(c1)c2ccc3OC[CH](N)c3c2)[CH](O)Cn4ccc5cccc(C(O)=O)c45

Formula

C28 H28 N2 O4

Name

1-[(2S)-2-{3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-(propan-2-yl)phenyl}-2-hydroxyethyl]-1H-indole-7-carboxylic acid

PDB chain

6usy 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	6usy Structure-Based Design and Preclinical Characterization of Selective and Orally Bioavailable Factor XIa Inhibitors: Demonstrating the Power of an Integrated S1 Protease Family Approach.
Resolution	1.26 Å
Binding residue (original residue number in PDB)	H57 C58 L146 D189 A190 C191 K192 G193 S195 T213 W215 G216 G218 C219
Binding residue (residue number reindexed from 1)	H44 C45 L137 D182 A183 C184 K185 G186 S188 T206 W208 G209 G211 C212
Annotation score	1
Binding affinity	MOAD: Ki=0.0004uM BindingDB: IC50=10.0nM

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:6usy, PDBe:6usy, PDBj:6usy
PDBsum	6usy
PubMed	32551603
UniProt	P03951\|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

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Structure of PDB 6usy Chain A Binding Site BS01