Target Binding Site Detail

Content Navigation (  All   None )                                      
Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T94033 Target Info
Target Name Coagulation factor IIa (F2)
Synonyms Prothrombin; Coagulation factor II
Target Type Successful Target
Gene Name F2
Biochemical Class Peptidase
UniProt ID
THRB_HUMAN
Ligand General Information  Top
Ligand Name Beta-Phenyl-D-Phenylalanyl-N-(3-Chlorobenzyl)-L-Prolinamide Ligand Info
Canonical SMILES C1CC(N(C1)C(=O)C(C(C2=CC=CC=C2)C3=CC=CC=C3)N)C(=O)NCC4=CC(=CC=C4)Cl
InChI 1S/C27H28ClN3O2/c28-22-14-7-9-19(17-22)18-30-26(32)23-15-8-16-31(23)27(33)25(29)24(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-7,9-14,17,23-25H,8,15-16,18,29H2,(H,30,32)/t23-,25+/m0/s1
InChIKey LJTKFVOSAVCILF-UKILVPOCSA-N
PubChem Compound ID 10671711
Drug Binding Sites of Target  Top
PDB ID: 5MJT      Thrombin Mutant A190S in complex with (S) -1 - ((R) -2-amino-3,3-diphenylpropanoyl) -N- (3-chlorobenzyl) pyrrolidine-2-carboxamide
Method X-ray diffraction Resolution 1.40 Å Mutation No [1]
PDB Sequence
IVEGSDAEIG
25
MSPWQVMLFR
35
KSPQELLCGA
44
SLISDRWVLT
54
AAHCLLYPPW
60D

DKNFTENDLL
65
VRIGKHSRTR
75
YERNIEKISM
84
LEKIYIHPRY
94
NWRENLDRDI
103

ALMKLKKPVA
113
FSDYIHPVCL
123
PDRETAASLL
130
QAGYKGRVTG
140
WGNLKETGQP
152

SVLQVVNLPI
162
VERPVCKDST
172
RIRITDNMFC
182
AGYKPDEGKR
187
GDSCEGDSGG
197

PFVMKSPFNN
205
RWYQMGIVSW
215
GEGCDRDGKY
225
GFYTHVFRLK
235
KWIQKVIDQF
245
Residue
Distance (Å)
HIS57
3.567
TRP60D
3.366
TYR60A
3.586
GLU97A
3.572
ASN98
3.096
LEU99
2.720
THR172
4.189
ILE174
3.154
ASP189
3.888
SER190
2.854
CYS191
3.050
GLU192
4.065
Residue
Distance (Å)
SER195
3.240
VAL213
2.945
SER214
2.897
TRP215
2.497
GLY216
2.096
GLU217
3.072
GLY219
3.626
CYS220
4.257
GLY226
3.342
PHE227
3.110
TYR228
3.987
PDB ID: 3DHK      Bisphenylic Thrombin Inhibitors
Method X-ray diffraction Resolution 1.73 Å Mutation No [2]
PDB Sequence
IVEGSDAEIG
25
MSPWQVMLFR
35
KSPQELLCGA
44
SLISDRWVLT
54
AAHCLLYPPW
60D

DKNFTENDLL
65
VRIGKHSRTR
75
YERNIEKISM
84
LEKIYIHPRY
94
NWRENLDRDI
103

ALMKLKKPVA
113
FSDYIHPVCL
123
PDRETAASLL
130
QAGYKGRVTG
140
WGNLKEGQPS
153

VLQVVNLPIV
163
ERPVCKDSTR
173
IRITDNMFCA
183
GYKPDEGKRG
188
DACEGDSGGP
198

FVMKSPFNNR
206
WYQMGIVSWG
216
EGCDRDGKYG
226
FYTHVFRLKK
236
WIQKVIDQFG
246
Residue
Distance (Å)
HIS57
3.588
TYR60A
3.562
TRP60D
3.683
GLU97A
3.561
ASN98
3.842
LEU99
3.933
ILE174
3.926
ASP189
3.861
ALA190
3.551
CYS191
3.809
GLU192
4.200
Residue
Distance (Å)
SER195
3.229
VAL213
3.611
SER214
2.884
TRP215
3.186
GLY216
2.877
GLU217
3.376
GLY219
3.744
CYS220
4.226
GLY226
3.671
PHE227
3.446
TYR228
4.152
References  Top
REF 1 Thrombin Mutant A190S in complex with (S) -1 - ((R) -2-amino-3,3-diphenylpropanoyl) -N- (3-chlorobenzyl) pyrrolidine-2-carboxamide
REF 2 Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin. J Mol Biol. 2009 Aug 21;391(3):552-64.

If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.