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 (2S)-(3'-Amidino-3-biphenyl)-5-(4-pyridylamino)pentanoic acid Ligand Info
Canonical SMILES C1=CC(=CC(=C1)C(CCCNC2=CC=NC=C2)C(=O)O)C3=CC(=CC=C3)C(=N)N
InChI 1S/C23H24N4O2/c24-22(25)19-7-2-5-17(15-19)16-4-1-6-18(14-16)21(23(28)29)8-3-11-27-20-9-12-26-13-10-20/h1-2,4-7,9-10,12-15,21H,3,8,11H2,(H3,24,25)(H,26,27)(H,28,29)/t21-/m0/s1
InChIKey FJEAIYBDDQAFGU-NRFANRHFSA-N
PubChem Compound ID 5496928
Drug Binding Sites of Target  Top
PDB ID: 1XKA      FACTOR XA COMPLEXED WITH A SYNTHETIC INHIBITOR FX-2212A,(2S)-(3'-AMIDINO-3-BIPHENYLYL)-5-(4-PYRIDYLAMINO)PENTANOIC ACID
Method X-ray diffraction Resolution 2.30 Å Mutation Yes [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
SMKTR
Residue
Distance (Å)
GLN61
4.059
GLU97
3.300
THR98
3.102
TYR99
3.405
PHE174
3.361
ILE175
4.981
ASP189
2.534
ALA190
3.107
CYS191
3.754
GLN192
3.158
SER195
3.331
VAL213
3.748
Residue
Distance (Å)
SER214
4.354
TRP215
3.519
GLY216
3.210
GLU217
4.790
GLY218
2.901
CYS220
3.660
ALA221
4.238
TYR225
4.485
GLY226
3.069
ILE227
4.072
TYR228
4.653
PDB ID: 1XKB      FACTOR XA COMPLEXED WITH A SYNTHETIC INHIBITOR FX-2212A,(2S)-(3'-AMIDINO-3-BIPHENYLYL)-5-(4-PYRIDYLAMINO)PENTANOIC ACID
Method X-ray diffraction Resolution 2.40 Å Mutation Yes [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
SMKTR
Residue
Distance (Å)
GLN61
4.287
LYS96
4.921
GLU97
3.349
THR98
3.164
TYR99
3.504
PHE174
3.368
ASP189
2.580
ALA190
3.217
CYS191
3.562
GLN192
3.250
SER195
2.988
Residue
Distance (Å)
VAL213
3.614
SER214
4.539
TRP215
3.749
GLY216
3.318
GLY218
2.991
CYS220
3.888
ALA221
4.736
TYR225
4.617
GLY226
2.990
ILE227
3.944
TYR228
4.933
References  Top
REF 1 Structural basis for chemical inhibition of human blood coagulation factor Xa. Proc Natl Acad Sci U S A. 1998 Jun 9;95(12):6630-5.

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