Study : jhp_0122 (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C4_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 C4_S1
Complex: GOL_A_11(3RZI) / Model_28(3RZI/A) = [3.1] Download654.57-8.00MSNTTWSPTSWHSFKIEQHPTYKDEQELERVKKELRSYPPLVFAGEARNLQERLAQVIDNKAFLLQGGDCAESFSQFSANRIRDMFKVMMQMAIVLTFAGSIPIVKVGRIAGQFAKPRSNATEILDDEEVLSYRGDIINGISKKEREPKPERMLKAYHQSVATLNLIRAFAQGGLADLEQVHRFNLDFVKNNDFGQKYQQIADRITQALGFMRACGVEIERTPILREVEFYTSHEALLLHYEEPLVRKDSLTNQFYDCSAHMLWIGERTRDPKGAHVEFLRGVCNPIGVKIGPNASVSEVLELCDVLNPHNLKGRLNLIVRMGSKIIKERLPKLLQGVLKEKRHILWSIDPMHGNTVKTNLGVKTRAFDSVLDEVKSFFEIHRAEGSLASGVHLEMTGENVTECIGGSQAITEEGLSCHYYTQCDPRLNATQALELAFLIADMLKKQRT
Complex: PEP_A_7(3NV8) / Model_9(3NV8/A) = [3.3] Download360.41-8.68MSNTTWSPTSWHSFKIEQHPTYKDEQELERVKKELRSYPPLVFAGEARNLQERLAQVIDNKAFLLQGGDCAESFSQFSANRIRDMFKVMMQMAIVLTFAGSIPIVKVGRIAGQFAKPRSNATEILDDEEVLSYRGDIINGISKKEREPKPERMLKAYHQSVATLNLIRAFAQGGLADLEQVHRFNLDFVKNNDFGQKYQQIADRITQALGFMRACGVEIERTPILREVEFYTSHEALLLHYEEPLVRKDSLTNQFYDCSAHMLWIGERTRDPKGAHVEFLRGVCNPIGVKIGPNASVSEVLELCDVLNPHNLKGRLNLIVRMGSKIIKERLPKLLQGVLKEKRHILWSIDPMHGNTVKTNLGVKTRAFDSVLDEVKSFFEIHRAEGSLASGVHLEMTGENVTECIGGSQAITEEGLSCHYYTQCDPRLNATQALELAFLIADMLKKQRT
Complex: PEP_A_7(2B7O) / Model_11(2B7O/A) = [3.8] Download350.69-7.60MSNTTWSPTSWHSFKIEQHPTYKDEQELERVKKELRSYPPLVFAGEARNLQERLAQVIDNKAFLLQGGDCAESFSQFSANRIRDMFKVMMQMAIVLTFAGSIPIVKVGRIAGQFAKPRSNATEILDDEEVLSYRGDIINGISKKEREPKPERMLKAYHQSVATLNLIRAFAQGGLADLEQVHRFNLDFVKNNDFGQKYQQIADRITQALGFMRACGVEIERTPILREVEFYTSHEALLLHYEEPLVRKDSLTNQFYDCSAHMLWIGERTRDPKGAHVEFLRGVCNPIGVKIGPNASVSEVLELCDVLNPHNLKGRLNLIVRMGSKIIKERLPKLLQGVLKEKRHILWSIDPMHGNTVKTNLGVKTRAFDSVLDEVKSFFEIHRAEGSLASGVHLEMTGENVTECIGGSQAITEEGLSCHYYTQCDPRLNATQALELAFLIADMLKKQRT
Complex: GOL_B_17(2W19) / Model_18(2W19/B) = [3.9] Download674.48-10.55MSNTTWSPTSWHSFKIEQHPTYKDEQELERVKKELRSYPPLVFAGEARNLQERLAQVIDNKAFLLQGGDCAESFSQFSANRIRDMFKVMMQMAIVLTFAGSIPIVKVGRIAGQFAKPRSNATEILDDEEVLSYRGDIINGISKKEREPKPERMLKAYHQSVATLNLIRAFAQGGLADLEQVHRFNLDFVKNNDFGQKYQQIADRITQALGFMRACGVEIERTPILREVEFYTSHEALLLHYEEPLVRKDSLTNQFYDCSAHMLWIGERTRDPKGAHVEFLRGVCNPIGVKIGPNASVSEVLELCDVLNPHNLKGRLNLIVRMGSKIIKERLPKLLQGVLKEKRHILWSIDPMHGNTVKTNLGVKTRAFDSVLDEVKSFFEIHRAEGSLASGVHLEMTGENVTECIGGSQAITEEGLSCHYYTQCDPRLNATQALELAFLIADMLKKQRT
Complex: 035_A_4(3PFP) / Model_10(3PFP/A) = [7.3] Download659.38-9.32MSNTTWSPTSWHSFKIEQHPTYKDEQELERVKKELRSYPPLVFAGEARNLQERLAQVIDNKAFLLQGGDCAESFSQFSANRIRDMFKVMMQMAIVLTFAGSIPIVKVGRIAGQFAKPRSNATEILDDEEVLSYRGDIINGISKKEREPKPERMLKAYHQSVATLNLIRAFAQGGLADLEQVHRFNLDFVKNNDFGQKYQQIADRITQALGFMRACGVEIERTPILREVEFYTSHEALLLHYEEPLVRKDSLTNQFYDCSAHMLWIGERTRDPKGAHVEFLRGVCNPIGVKIGPNASVSEVLELCDVLNPHNLKGRLNLIVRMGSKIIKERLPKLLQGVLKEKRHILWSIDPMHGNTVKTNLGVKTRAFDSVLDEVKSFFEIHRAEGSLASGVHLEMTGENVTECIGGSQAITEEGLSCHYYTQCDPRLNATQALELAFLIADMLKKQRT
Consensus
[pKd Mean = 4.28]
-539
(s=150)
-8
(s=1)
MSNTTWSPTSWHSFKIEQHPTYKDEQELERVKKELRSYPPLVFAGEARNLQERLAQVIDNKAFLLQGGDCAESFSQFSANRIRDMFKVMMQMAIVLTFAGSIPIVKVGRIAGQFAKPRSNATEILDDEEVLSYRGDIINGISKKEREPKPERMLKAYHQSVATLNLIRAFAQGGLADLEQVHRFNLDFVKNNDFGQKYQQIADRITQALGFMRACGVEIERTPILREVEFYTSHEALLLHYEEPLVRKDSLTNQFYDCSAHMLWIGERTRDPKGAHVEFLRGVCNPIGVKIGPNASVSEVLELCDVLNPHNLKGRLNLIVRMGSKIIKERLPKLLQGVLKEKRHILWSIDPMHGNTVKTNLGVKTRAFDSVLDEVKSFFEIHRAEGSLASGVHLEMTGENVTECIGGSQAITEEGLSCHYYTQCDPRLNATQALELAFLIADMLKKQRT