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 T43332 Target Info
Target Name Coagulation factor VII (F7)
Synonyms Serum prothrombin conversion accelerator; SPCA; Proconvertin; Eptacog alfa
Target Type Successful Target
Gene Name F7
Biochemical Class Peptidase
UniProt ID
FA7_HUMAN
Ligand General Information  Top
Ligand Name (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol Ligand Info
Canonical SMILES C(C1C(C(C(C(O1)O)O)O)O)O
InChI 1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1
InChIKey WQZGKKKJIJFFOK-DVKNGEFBSA-N
PubChem Compound ID 79025
Drug Binding Sites of Target  Top
PDB ID: 2C4F      crystal structure of factor VII.stf complexed with pd0297121
Method X-ray diffraction Resolution 1.72 Å Mutation No [1]
PDB Sequence
FLLRPGSLRC
17
KQCSFARIFK
32
DARTKLFWIS
43
YSDGDQCASS
53
PCQNGGSCKD
63

QLQSYICFCL
73
PAFEGRNCET
83
HKDDQLICVN
93
ENGGCEQYCS
103
DHTGTKRSCR
113

CHEGYSLLAD
123
GVSCTPTVEY
133
PCGKIPILE
Residue
Distance (Å)
GLN49
3.148
SER52
2.396
Residue
Distance (Å)
PRO54
3.536
TYR68
3.485
PDB ID: 2A2Q      Complex of Active-site Inhibited Human Coagulation Factor VIIa with Human Soluble Tissue Factor in the Presence of Ca2+, Mg2+, Na+, and Zn2+
Method X-ray diffraction Resolution 1.80 Å Mutation Yes [2]
PDB Sequence
ANAFLLRPGS
12
LRCKQCSFAR
28
IFKDARTKLF
40
WISYSDGDQC
50
ASSPCQNGGS
60

CKDQLQSYIC
70
FCLPAFEGRN
80
CETHKDDQLI
90
CVNENGGCEQ
100
YCSDHTGTKR
110

SCRCHEGYSL
120
LADGVSCTPT
130
VEYPCGKIPI
140
LE
Residue
Distance (Å)
GLN49
2.960
SER52
1.436
SER53
4.347
Residue
Distance (Å)
PRO54
3.332
TYR68
3.771
ASN80
4.989
PDB ID: 2AER      Crystal Structure of Benzamidine-Factor VIIa/Soluble Tissue Factor complex.
Method X-ray diffraction Resolution 1.87 Å Mutation Yes [2]
PDB Sequence
ANAFLLRPGS
12
LRCKQCSFAR
28
IFKDARTKLF
40
WISYSDGDQC
50
ASSPCQNGGS
60

CKDQLQSYIC
70
FCLPAFEGRN
80
CETHKDDQLI
90
CVNENGGCEQ
100
YCSDHTGTKR
110

SCRCHEGYSL
120
LADGVSCTPT
130
VEYPCGKIPI
140
LE
Residue
Distance (Å)
GLN49
3.091
SER52
2.423
Residue
Distance (Å)
PRO54
4.144
TYR68
3.299
PDB ID: 2FIR      Crystal structure of DFPR-VIIa/sTF
Method X-ray diffraction Resolution 2.00 Å Mutation No [2]
PDB Sequence
ANAFLLRPGS
12
LRCKQCSFAR
28
IFKDARTKLF
40
WISYSDGDQC
50
ASSPCQNGGS
60

CKDQLQSYIC
70
FCLPAFEGRN
80
CETHKDDQLI
90
CVNENGGCEQ
100
YCSDHTGTKR
110

SCRCHEGYSL
120
LADGVSCTPT
130
VEYPCGKIPI
140
LE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GLC or .GLC2 or .GLC3 or :3GLC;style chemicals stick;color identity;select .L:49 or .L:52 or .L:54 or .L:68; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLN49
3.335
SER52
2.446
Residue
Distance (Å)
PRO54
3.963
TYR68
3.258
PDB ID: 3ELA      Crystal structure of active site inhibited coagulation factor VIIA mutant in complex with soluble tissue factor
Method X-ray diffraction Resolution 2.20 Å Mutation Yes [3]
PDB Sequence
DQCASSPCQN
57
GGSCKDQLQS
67
YICFCLPAFE
77
GRNCETHKDD
87
QLICVNENGG
97

CEQYCSDHTG
107
TKRSCRCHEG
117
YSLLADGVSC
127
TPTVEYPCGK
137
IPILE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GLC or .GLC2 or .GLC3 or :3GLC;style chemicals stick;color identity;select .L:49 or .L:52 or .L:54 or .L:66 or .L:67 or .L:68; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLN49
3.156
SER52
2.504
PRO54
3.890
Residue
Distance (Å)
GLN66
4.870
SER67
4.697
TYR68
3.719
PDB ID: 1QFK      STRUCTURE OF HUMAN FACTOR VIIA AND ITS IMPLICATIONS FOR THE TRIGGERING OF BLOOD COAGULATION
Method X-ray diffraction Resolution 2.80 Å Mutation No [4]
PDB Sequence
QCASSPCQNG
58
GSCKDQLQSY
68
ICFCLPAFEG
78
RNCETHKDDQ
88
LICVNENGGC
98

EQYCSDHTGT
108
KRSCRCHEGY
118
SLLADGVSCT
128
PTVEYPCGKI
138
PILEKR
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GLC or .GLC2 or .GLC3 or :3GLC;style chemicals stick;color identity;select .L:49 or .L:52 or .L:53 or .L:54 or .L:66 or .L:68; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLN49
3.009
SER52
1.423
SER53
4.949
Residue
Distance (Å)
PRO54
3.759
GLN66
4.819
TYR68
4.255
PDB ID: 2B8O      Crystal Structure of Glu-Gly-Arg-Chloromethyl Ketone-Factor VIIa/Soluble Tissue Factor Complex
Method X-ray diffraction Resolution 2.80 Å Mutation No [5]
PDB Sequence
ANAFLLRPGS
12
LRCKQCSFAR
28
IFKDARTKLF
40
WISYSDGDQC
50
ASSPCQNGGS
60

CKDQLQSYIC
70
FCLPAFEGRN
80
CETHKDDQLI
90
CVNENGGCEQ
100
YCSDHTGTKR
110

SCRCHEGYSL
120
LADGVSCTPT
130
VEYPCGKIPI
140
LE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GLC or .GLC2 or .GLC3 or :3GLC;style chemicals stick;color identity;select .L:49 or .L:52 or .L:54 or .L:68; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLN49
3.230
SER52
1.337
Residue
Distance (Å)
PRO54
2.939
TYR68
2.812
PDB ID: 1J9C      Crystal Structure of tissue factor-factor VIIa complex
Method X-ray diffraction Resolution 2.90 Å Mutation No [6]
PDB Sequence
DQCASSPCQN
57
GGSCKDQLQS
67
YICFCLPAFE
77
GRNCETHKDD
87
QLICVNENGG
97

CEQYCSDHTG
107
TKRSCRCHEG
117
YSLLADGVSC
127
TPTVEYPCGK
137
IPILE
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GLC or .GLC2 or .GLC3 or :3GLC;style chemicals stick;color identity;select .L:49 or .L:52 or .L:53 or .L:54 or .L:68; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLN49
2.624
SER52
1.393
SER53
4.852
Residue
Distance (Å)
PRO54
4.103
TYR68
2.968
PDB ID: 1FAK      HUMAN TISSUE FACTOR COMPLEXED WITH COAGULATION FACTOR VIIA INHIBITED WITH A BPTI-MUTANT
Method X-ray diffraction Resolution 2.10 Å Mutation No [7]
PDB Sequence
RTKLFWISYS
45
DGDQCASSPC
55
QNGGSCKDQL
65
QSYICFCLPA
75
FEGRNCETHK
85

DDQLICVNEN
95
GGCEQYCSDH
105
TGTKRSCRCH
115
EGYSLLADGV
125
SCTPTVEYPC
135

GKIPILEK
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GLC or .GLC2 or .GLC3 or :3GLC;style chemicals stick;color identity;select .L:49 or .L:52 or .L:53 or .L:54 or .L:68; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLN49
3.143
SER52
1.370
SER53
4.897
Residue
Distance (Å)
PRO54
3.678
TYR68
3.732
References  Top
REF 1 The discovery of fluoropyridine-based inhibitors of the factor VIIa/TF complex--Part 2. Bioorg Med Chem Lett. 2006 Feb 15;16(4):1060-4.
REF 2 High resolution structures of p-aminobenzamidine- and benzamidine-VIIa/soluble tissue factor: unpredicted conformation of the 192-193 peptide bond and mapping of Ca2+, Mg2+, Na+, and Zn2+ sites in factor VIIa. J Biol Chem. 2006 Aug 25;281(34):24873-88.
REF 3 Mechanism of the Ca2+-induced enhancement of the intrinsic factor VIIa activity. J Biol Chem. 2008 Sep 19;283(38):25863-70.
REF 4 Structure of human factor VIIa and its implications for the triggering of blood coagulation. Proc Natl Acad Sci U S A. 1999 Aug 3;96(16):8925-30.
REF 5 Crystal Structure of Factor VIIa/soluble Tissue Factor complexed with Glu-Gly-Arg-Chloromethyl ketone
REF 6 Ligand Induced Conformational Transitions of Tissue Factor. Crystal Structure of the Tissue Factor:Factor VIIa Complex.
REF 7 Structure of extracellular tissue factor complexed with factor VIIa inhibited with a BPTI mutant. J Mol Biol. 1999 Feb 5;285(5):2089-104.

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