Receptor
PDB id Resolution Class Description Source Keywords
2EC9 2 Å EC: 3.4.21.21 CRYSTAL STRUCTURE ANALYSIS OF HUMAN FACTOR VIIA , SOULUBLE T FACTOR COMPLEXED WITH BCX-3607 HOMO SAPIENS PROTEIN-COFACTOR COMPLEX FVIIA AND SOULUBLE TISSUE FACTOR INHIBITOR BLOOD CLOTTING
Ref.: PROBING THE S2 SITE OF FACTOR VIIA TO GENERATE POTE SELECTIVE INHIBITORS: THE STRUCTURE OF BCX-3607 IN WITH TISSUE FACTOR-FACTOR VIIA. ACTA CRYSTALLOGR.,SECT.D V. 63 689 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
24X H:999;
Valid;
none;
ic50 = 0.0043 uM
471.551 C27 H29 N5 O3 [H]/N...
ASO L:1052;
Invalid;
none;
submit data
164.156 C6 H12 O5 C1[C@...
CA H:1001;
L:1002;
L:1003;
L:1004;
L:1005;
L:1006;
L:1007;
L:1008;
L:1009;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
FUC L:1060;
Invalid;
none;
submit data
164.156 C6 H12 O5 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2EC9 2 Å EC: 3.4.21.21 CRYSTAL STRUCTURE ANALYSIS OF HUMAN FACTOR VIIA , SOULUBLE T FACTOR COMPLEXED WITH BCX-3607 HOMO SAPIENS PROTEIN-COFACTOR COMPLEX FVIIA AND SOULUBLE TISSUE FACTOR INHIBITOR BLOOD CLOTTING
Ref.: PROBING THE S2 SITE OF FACTOR VIIA TO GENERATE POTE SELECTIVE INHIBITORS: THE STRUCTURE OF BCX-3607 IN WITH TISSUE FACTOR-FACTOR VIIA. ACTA CRYSTALLOGR.,SECT.D V. 63 689 2007
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2EC9 ic50 = 0.0043 uM 24X C27 H29 N5 O3 [H]/N=C(/c....
2 2C4F ic50 = 20 nM GIL C30 H35 F2 N5 O5 [H]/N=C(c1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2EC9 ic50 = 0.0043 uM 24X C27 H29 N5 O3 [H]/N=C(/c....
2 2C4F ic50 = 20 nM GIL C30 H35 F2 N5 O5 [H]/N=C(c1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2EC9 ic50 = 0.0043 uM 24X C27 H29 N5 O3 [H]/N=C(/c....
2 2C4F ic50 = 20 nM GIL C30 H35 F2 N5 O5 [H]/N=C(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 24X; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 24X 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2EC9; Ligand: 24X; Similar sites found: 43
This union binding pocket(no: 1) in the query (biounit: 2ec9.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1L5Y BEF 0.02556 0.40235 None
2 2FKA BEF 0.01979 0.40002 4.65116
3 3FGZ BEF 0.01812 0.42302 4.6875
4 2YY8 MTA 0.01913 0.40246 5.97015
5 2W5P CL8 0.02529 0.40495 6.66667
6 1HPG BOC ALA ALA PRO GLU 0.00005065 0.52695 8
7 2UVO NDG 0.02118 0.42019 8.18713
8 2TOH HBI 0.01098 0.42807 9.33333
9 3MMG GLU THR VAL ARG PHE GLN SER ASP 0.00005923 0.48047 10
10 2Z49 AMG 0.01454 0.42921 10
11 4IF4 BEF 0.0293 0.40147 10
12 3WOL VAL TYR 0.0001991 0.44312 10.6299
13 2OUA AES 0.00001857 0.56582 10.6383
14 2CXG GLC GLC 0.0409 0.40051 10.6667
15 5JXF ARG ASP 0.0007063 0.46661 10.8333
16 2F6U CIT 0.02201 0.41133 11.6667
17 1UKG MMA 0.02868 0.4134 11.9718
18 3ESS 18N 0.02394 0.40724 13.3333
19 4YRY NAD 0.01984 0.4021 14.1667
20 4YRY FAD 0.01429 0.40043 14.1667
21 5JWI ARG GLU 0.0001669 0.48539 17.3333
22 3P8N L4T 0.0007073 0.42943 17.3333
23 2XCF BBQ 0.0003035 0.47368 18.6667
24 3KEE 30B 0.0002634 0.43269 18.6667
25 4SGA ACE PRO ALA PRO PHE 0.00001726 0.45091 20.8333
26 3SUD SUE 0.0005574 0.425 28.3333
27 4NWK 2R8 0.0006508 0.44222 30
28 2CJU PHX 0.004155 0.44498 36
29 3EXS 5RP 0.01862 0.40681 36.6667
30 1GJC 130 0.0000000001497 0.64642 45.8498
31 1RTF BEN 0.0000000009772 0.5112 46.0317
32 1FIW PBZ 0.000000002539 0.54119 46.4567
33 1SQA UI1 0.0000000006881 0.69565 46.5306
34 1PQ7 ARG 0.000000000001656 0.85941 47.3214
35 2P8O BVA 0.0003821 0.46462 47.3282
36 1IAU ACE ILE GLU PRO ASJ 0.00000005081 0.65267 47.5771
37 5A8Y VBM 0.0000009843 0.51133 48.1651
38 1OSS BEN 0.000000000017 0.88527 48.4305
39 1T32 OHH 0.000000008631 0.68814 48.6607
40 1ELE 0QN 0.00000002527 0.61835 48.75
41 2PKA BEN 0.0000001724 0.46146 48.75
42 4NFE BEN 0.0000001363 0.46272 49.3671
43 2AIQ BEN 0.0000007489 0.64386 49.7836
44 3N7O N7O 0.000000004531 0.62864 50
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