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 T84631 Target Info
Target Name Coagulation factor Xa (F10)
Synonyms Fxa; Factor Xa; F10; Activated coagulation factor X
Target Type Successful Target
Gene Name F10
Biochemical Class Peptidase
UniProt ID
FA10_HUMAN
Ligand General Information  Top
Ligand Name Rivaroxaban Ligand Info
Canonical SMILES C1COCC(=O)N1C2=CC=C(C=C2)N3CC(OC3=O)CNC(=O)C4=CC=C(S4)Cl
InChI 1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1
InChIKey KGFYHTZWPPHNLQ-AWEZNQCLSA-N
PubChem Compound ID 9875401
Drug Binding Sites of Target  Top
PDB ID: 2W26      Factor Xa in complex with BAY59-7939
Method X-ray diffraction Resolution 2.08 Å Mutation No [1]
PDB Sequence
IVGGQECKDG
25
ECPWQALLIN
35
EENEGFCGGT
45
ILSEFYILTA
55
AHCLYQAKRF
64

KVRVGDRNTE
74
QEEGGEAVHE
84
VEVVIKHNRF
94
TKETYDFDIA
104
VLRLKTPITF
114

RMNVAPACLP
124
ERDWAESTLM
131B
TQKTGIVSGF
141
GRTHEKGRQS
152
TRLKMLEVPY
162

VDRNSCKLSS
172
SFIITQNMFC
182
AGYDTKQEDA
190
CQGDSGGPHV
200
TRFKDTYFVT
210

GIVSWGEGCA
221
RKGKYGIYTK
230
VTAFLKWIDR
240
SMKT
Residue
Distance (Å)
LYS96
3.660
GLU97
3.127
THR98
2.966
TYR99
3.420
PHE174
3.659
ASP189
3.750
ALA190
3.578
CYS191
3.862
GLN192
3.358
SER195
3.956
VAL213
3.754
Residue
Distance (Å)
SER214
4.224
TRP215
3.280
GLY216
2.813
GLU217
3.477
GLY219
2.970
CYS220
3.793
TYR225
4.922
GLY226
3.549
ILE227
3.547
TYR228
3.613
PDB ID: 5VOF      DesGla-XaS195A Bound to Aptamer 11F7t and Rivaroxaban
Method X-ray diffraction Resolution 2.25 Å Mutation Yes [2]
PDB Sequence
IVGGQECKDG
25
ECPWQALLIN
35
EENEGFCGGT
45
ILSEFYILTA
55
AHCLYQAKRF
64

KVRVGDRNTE
74
QEEGGEAVHE
84
VEVVIKHNRF
94
TKETYDFDIA
104
VLRLKTPITF
114

RMNVAPACLP
124
ERDWAESTLM
131B
TQKTGIVSGF
141
GRTHERQSTR
154
LKMLEVPYVD
164

RNSCKLSSSF
174
IITQNMFCAG
184
YDTKQEDACQ
192
GDAGGPHVTR
202
FKDTYFVTGI
212

VSWGEGCARK
223
GKYGIYTKVT
232
AFLKWIDRSM
242
K
Residue
Distance (Å)
LYS96
3.121
GLU97
3.366
THR98
3.249
TYR99
3.109
PHE174
3.534
ASP189
3.635
ALA190
3.560
CYS191
3.859
GLN192
3.534
ALA195
4.846
VAL213
3.652
Residue
Distance (Å)
SER214
3.962
TRP215
3.305
GLY216
2.923
GLU217
3.574
GLY219
3.113
CYS220
4.543
TYR225
4.921
GLY226
3.338
ILE227
3.563
TYR228
3.454
References  Top
REF 1 Discovery of the novel antithrombotic agent 5-chloro-N-({(5S)-2-oxo-3- [4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene- 2-carb... J Med Chem. 2005 Sep 22;48(19):5900-8.
REF 2 Combination of aptamer and drug for reversible anticoagulation in cardiopulmonary bypass. Nat Biotechnol. 2018 Aug;36(7):606-613.

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