Structure of PDB 7mbo Chain A Binding Site BS01

Receptor Information
>7mbo Chain A (length=237) 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
HLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQA
Ligand information
Ligand IDYXG
InChIInChI=1S/C28H23Cl2F2N9O2/c1-15-3-2-4-23(20-9-16(7-8-33-20)26-21(36-27(15)43)12-35-41(26)28(31)32)39-14-34-19(11-25(39)42)18-10-17(29)5-6-22(18)40-13-24(30)37-38-40/h5-15,23,28H,2-4H2,1H3,(H,36,43)/t15-,23+/m1/s1
InChIKeyFSWFYCYPTDLKON-CMJOXMDJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@H]1CCC[C@H](N2C=NC(=CC2=O)c3cc(Cl)ccc3n4cc(Cl)nn4)c5cc(ccn5)c6n(ncc6NC1=O)C(F)F
OpenEye OEToolkits 2.0.7CC1CCCC(c2cc(ccn2)-c3c(cnn3C(F)F)NC1=O)N4C=NC(=CC4=O)c5cc(ccc5n6cc(nn6)Cl)Cl
OpenEye OEToolkits 2.0.7C[C@@H]1CCC[C@@H](c2cc(ccn2)-c3c(cnn3C(F)F)NC1=O)N4C=NC(=CC4=O)c5cc(ccc5n6cc(nn6)Cl)Cl
ACDLabs 12.01Clc1cn(nn1)c1ccc(Cl)cc1C=1N=CN(C(=O)C=1)C1CCCC(C)C(=O)Nc2cnn(C(F)F)c2c2cc1ncc2
CACTVS 3.385C[CH]1CCC[CH](N2C=NC(=CC2=O)c3cc(Cl)ccc3n4cc(Cl)nn4)c5cc(ccn5)c6n(ncc6NC1=O)C(F)F
FormulaC28 H23 Cl2 F2 N9 O2
NameMilvexian;
BMS-986177;
(6R,10S)-10-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6-oxopyrimidin-1(6H)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11-(metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6H)-one
ChEMBLCHEMBL4112929
DrugBankDB16233
ZINC
PDB chain7mbo Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7mbo Discovery of Milvexian, a High-Affinity, Orally Bioavailable Inhibitor of Factor XIa in Clinical Studies for Antithrombotic Therapy.
Resolution0.924 Å
Binding residue
(original residue number in PDB)		L41 H57 Y143 A190 C191 K192 G193 S195 T213 W215 G216 G218 C219 G226 V227 Y228
Binding residue
(residue number reindexed from 1)		L28 H44 Y134 A183 C184 K185 G186 S188 T206 W208 G209 G211 C212 G219 V220 Y221
Annotation score1
Binding affinityBindingDB: Ki=0.100nM
Enzymatic activity
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:7mbo, PDBe:7mbo, PDBj:7mbo
PDBsum7mbo
PubMed34494428
UniProtP03951|FA11_HUMAN Coagulation factor XI (Gene Name=F11)

[Back to BioLiP]