Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T46040 Target Info
Target Name Coagulation factor XI (F11)
Synonyms Plasma thromboplastin antecedent; PTA; FXI
Target Type Clinical trial Target
Gene Name F11
Biochemical Class Peptidase
UniProt ID
FA11_HUMAN
Ligand General Information  Top
Ligand Name N-[(1s)-1-Benzyl-2-[2-[5-Chloro-2-(Tetrazol-1-Yl)phenyl]ethylamino]-2-Oxo-Ethyl]-4-Hydroxy-2-Oxo-1h-Quinoline-6-Carboxamide Ligand Info
Canonical SMILES C1=CC=C(C=C1)CC(C(=O)NCCC2=C(C=CC(=C2)Cl)N3C=NN=N3)NC(=O)C4=CC5=C(C=C4)NC(=O)C=C5O
InChI 1S/C28H24ClN7O4/c29-20-7-9-24(36-16-31-34-35-36)18(13-20)10-11-30-28(40)23(12-17-4-2-1-3-5-17)33-27(39)19-6-8-22-21(14-19)25(37)15-26(38)32-22/h1-9,13-16,23H,10-12H2,(H,30,40)(H,33,39)(H2,32,37,38)/t23-/m0/s1
InChIKey JAUUPTJHJIUVMZ-QHCPKHFHSA-N
PubChem Compound ID 59402011
Drug Binding Sites of Target  Top
PDB ID: 5E2P      FACTOR XIA IN COMPLEX WITH THE INHIBITOR N-[(1S)-1-benzyl-2-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
Method X-ray diffraction Resolution 2.11 Å Mutation Yes [1]
PDB Sequence
IVGGTASVRG
25
EWPWQVTLHT
35
TSPTQRHLCG
43
GSIIGNQWIL
53
TAAHCFYGVE
61

SPKILRVYSG
69
ILNQSEIKED
79
TSFFGVQEII
89
IHDQYKMAES
99
GYDIALLKLE
109

TTVGYGDSQR
119
PICLPSKGDR
129
NVIYTDCWVT
139
GWGYRKLRDK
150
IQNTLQKAKI
160

PLVTNEECQK
169
RYRGHKITHK
179
MICAGYREGG
187
KDACKGDSGG
197
PLSCKHNEVW
207

HLVGITSWGE
217
GCAQRERPGV
227
YTNVVEYVDW
237
ILEKTQAV
Residue
Distance (Å)
ARG39
3.598
HIS40
1.857
LEU41
2.555
CYS42
2.923
HIS57
2.860
CYS58
3.226
TYR143
2.579
LEU147
3.745
ILE151
3.506
ASP189
2.681
ALA190
3.396
CYS191
2.956
LYS192
3.360
GLY193
2.773
Residue
Distance (Å)
ASP194
3.480
SER195
2.312
THR213
3.127
SER214
2.560
TRP215
3.122
GLY216
2.262
GLU217
3.922
GLY218
2.467
CYS219
3.342
ALA220
4.702
PRO225
4.800
GLY226
3.090
VAL227
3.481
TYR228
3.721
PDB ID: 4CRB      Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design
Method X-ray diffraction Resolution 1.85 Å Mutation Yes [2]
PDB Sequence
IVGGTASVRG
25
EWPWQVTLHT
35
TSPTQRHLCG
41
GSIIGNQWIL
53
TAAHCFYGVE
60

SPKILRVYSG
70
ILNQAEIAED
80
TSFFGVQEII
89
IHDQYKMAES
99
GYDIALLKLE
109

TTVNYADSQR
119
PISLPSKGDR
130
NVIYTDCWVT
139
GWGYRKLRDK
149
IQNTLQKAKI
160

PLVTNEECQK
170
RYRGHKITHK
179
MICAGYREGG
188
KDACKGDSGG
197
PLSCKHNEVW
203

HLVGITSWGE
217
GCAQRERPGV
227
YTNVVEYVDW
237
ILEKTQAV
Residue
Distance (Å)
ARG37D
3.914
HIS38
2.760
LEU39
3.254
CYS40
3.982
HIS57
3.433
CYS58
4.157
TYR143
2.571
LEU146
3.934
ILE151
3.459
ASP189
3.605
ALA190
3.483
CYS191
3.618
LYS192
3.474
Residue
Distance (Å)
GLY193
2.776
ASP194
3.555
SER195
3.168
THR213
3.678
SER214
3.799
TRP215
3.373
GLY216
3.147
GLU217
4.610
GLY218
2.878
CYS219
3.096
GLY226
3.674
VAL227
3.535
TYR228
3.808
References  Top
REF 1 Novel phenylalanine derived diamides as Factor XIa inhibitors. Bioorg Med Chem Lett. 2016 Jan 15;26(2):472-478.
REF 2 Creating novel activated factor XI inhibitors through fragment based lead generation and structure aided drug design. PLoS One. 2015 Jan 28;10(1):e0113705.

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