Study : PA3717 (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C3_S1
Best Complexes choosen after comparative docking [pKd > 3] : 5 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: MPO_A_2(3UQI) / Model_18(3UQI/A) = [3.1] Download1001.6831.31MNDRLQIEDLLLGDGKEVVKGALITTQYKGTLEDGTLFDSSYERGRPFQCVIGTGRVIKGWDQGLMGMKVGGKRRLFVPSHLAYGERQVGAHIKPHSNLLFEIELLEVLTRDD
Complex: DMS_H_8(1D7H) / Model_63(1D7H/B) = [3.7] Download393.2538.50MNDRLQIEDLLLGDGKEVVKGALITTQYKGTLEDGTLFDSSYERGRPFQCVIGTGRVIKGWDQGLMGMKVGGKRRLFVPSHLAYGERQVGAHIKPHSNLLFEIELLEVLTRDD
Complex: 4GI_B_6(4GIV) / Model_25(4GIV/B) = [4.0] Download787.6133.60MNDRLQIEDLLLGDGKEVVKGALITTQYKGTLEDGTLFDSSYERGRPFQCVIGTGRVIKGWDQGLMGMKVGGKRRLFVPSHLAYGERQVGAHIKPHSNLLFEIELLEVLTRDD
Complex: TST_B_2(1J4I) / Model_49(1J4I/A) = [4.7] Download706.7728.47MNDRLQIEDLLLGDGKEVVKGALITTQYKGTLEDGTLFDSSYERGRPFQCVIGTGRVIKGWDQGLMGMKVGGKRRLFVPSHLAYGERQVGAHIKPHSNLLFEIELLEVLTRDD
Complex: 4GI_A_3(4GIV) / Model_10(4GIV/A) = [4.8] Download579.4636.00MNDRLQIEDLLLGDGKEVVKGALITTQYKGTLEDGTLFDSSYERGRPFQCVIGTGRVIKGWDQGLMGMKVGGKRRLFVPSHLAYGERQVGAHIKPHSNLLFEIELLEVLTRDD
Consensus
[pKd Mean = 4.06]
-693
(s=203)
33
(s=3)
MNDRLQIEDLLLGDGKEVVKGALITTQYKGTLEDGTLFDSSYERGRPFQCVIGTGRVIKGWDQGLMGMKVGGKRRLFVPSHLAYGERQVGAHIKPHSNLLFEIELLEVLTRDD