Study : PA4938 (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C5_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 C5_S1
Complex: CIT_A_2(3R7T) / Model_43(3R7T/A) = [3.3] Download927.480.92MGKNVVVLGTQWGDEGKGKIVDLLTEQAAAVVRYQGGHNAGHTLVIDGEKTVLHLIPSGILREGVQCLIGNGVVLAPDALLREITKLEEKGVPVRERLRISPSCPLILSYHVALDQAREKARGEAKIGTTGRGIGPAYEDKVARRGLRVGDLFHRERFAAKLGELLDYHNFVLQHYYKEPAIDFQKTLDEAMEYAELLKPMMADVAATLHDLRKHGKDIMFEGAQGSLLDIDHGTYPYVTSSNTTAGGTATGSGFGPLYLDYVLGITKAYTTRVGSGPFPTELFDDVGAYLAKRGHEFGATTGRARRCGWFDAVILRRAIEINSISGLCLTKLDVLDGLDVVRLCVGYKNADGDVLEAPTDADSYIGLQPVYEEMPGWSESTVGAKTLEELPANARAYIKRVEELVGAPIDIISTGPDRNETIILRHPFA
Complex: DPO_A_3(1KKF) / Model_4(1KKF/A) = [4.9] Download360.059.00MGKNVVVLGTQWGDEGKGKIVDLLTEQAAAVVRYQGGHNAGHTLVIDGEKTVLHLIPSGILREGVQCLIGNGVVLAPDALLREITKLEEKGVPVRERLRISPSCPLILSYHVALDQAREKARGEAKIGTTGRGIGPAYEDKVARRGLRVGDLFHRERFAAKLGELLDYHNFVLQHYYKEPAIDFQKTLDEAMEYAELLKPMMADVAATLHDLRKHGKDIMFEGAQGSLLDIDHGTYPYVTSSNTTAGGTATGSGFGPLYLDYVLGITKAYTTRVGSGPFPTELFDDVGAYLAKRGHEFGATTGRARRCGWFDAVILRRAIEINSISGLCLTKLDVLDGLDVVRLCVGYKNADGDVLEAPTDADSYIGLQPVYEEMPGWSESTVGAKTLEELPANARAYIKRVEELVGAPIDIISTGPDRNETIILRHPFA
Complex: H5P_A_6(1SOO) / Model_12(1SOO/A) = [5.2] Download593.9511.12MGKNVVVLGTQWGDEGKGKIVDLLTEQAAAVVRYQGGHNAGHTLVIDGEKTVLHLIPSGILREGVQCLIGNGVVLAPDALLREITKLEEKGVPVRERLRISPSCPLILSYHVALDQAREKARGEAKIGTTGRGIGPAYEDKVARRGLRVGDLFHRERFAAKLGELLDYHNFVLQHYYKEPAIDFQKTLDEAMEYAELLKPMMADVAATLHDLRKHGKDIMFEGAQGSLLDIDHGTYPYVTSSNTTAGGTATGSGFGPLYLDYVLGITKAYTTRVGSGPFPTELFDDVGAYLAKRGHEFGATTGRARRCGWFDAVILRRAIEINSISGLCLTKLDVLDGLDVVRLCVGYKNADGDVLEAPTDADSYIGLQPVYEEMPGWSESTVGAKTLEELPANARAYIKRVEELVGAPIDIISTGPDRNETIILRHPFA
Complex: AMP_C_3(1SON) / Model_11(1SON/A) = [5.4] Download726.657.50MGKNVVVLGTQWGDEGKGKIVDLLTEQAAAVVRYQGGHNAGHTLVIDGEKTVLHLIPSGILREGVQCLIGNGVVLAPDALLREITKLEEKGVPVRERLRISPSCPLILSYHVALDQAREKARGEAKIGTTGRGIGPAYEDKVARRGLRVGDLFHRERFAAKLGELLDYHNFVLQHYYKEPAIDFQKTLDEAMEYAELLKPMMADVAATLHDLRKHGKDIMFEGAQGSLLDIDHGTYPYVTSSNTTAGGTATGSGFGPLYLDYVLGITKAYTTRVGSGPFPTELFDDVGAYLAKRGHEFGATTGRARRCGWFDAVILRRAIEINSISGLCLTKLDVLDGLDVVRLCVGYKNADGDVLEAPTDADSYIGLQPVYEEMPGWSESTVGAKTLEELPANARAYIKRVEELVGAPIDIISTGPDRNETIILRHPFA
Complex: AMP_E_5(1MF1) / Model_28(1MF1/A) = [5.6] Download592.1913.19MGKNVVVLGTQWGDEGKGKIVDLLTEQAAAVVRYQGGHNAGHTLVIDGEKTVLHLIPSGILREGVQCLIGNGVVLAPDALLREITKLEEKGVPVRERLRISPSCPLILSYHVALDQAREKARGEAKIGTTGRGIGPAYEDKVARRGLRVGDLFHRERFAAKLGELLDYHNFVLQHYYKEPAIDFQKTLDEAMEYAELLKPMMADVAATLHDLRKHGKDIMFEGAQGSLLDIDHGTYPYVTSSNTTAGGTATGSGFGPLYLDYVLGITKAYTTRVGSGPFPTELFDDVGAYLAKRGHEFGATTGRARRCGWFDAVILRRAIEINSISGLCLTKLDVLDGLDVVRLCVGYKNADGDVLEAPTDADSYIGLQPVYEEMPGWSESTVGAKTLEELPANARAYIKRVEELVGAPIDIISTGPDRNETIILRHPFA
Consensus
[pKd Mean = 4.88]
-640
(s=185)
8
(s=4)
MGKNVVVLGTQWGDEGKGKIVDLLTEQAAAVVRYQGGHNAGHTLVIDGEKTVLHLIPSGILREGVQCLIGNGVVLAPDALLREITKLEEKGVPVRERLRISPSCPLILSYHVALDQAREKARGEAKIGTTGRGIGPAYEDKVARRGLRVGDLFHRERFAAKLGELLDYHNFVLQHYYKEPAIDFQKTLDEAMEYAELLKPMMADVAATLHDLRKHGKDIMFEGAQGSLLDIDHGTYPYVTSSNTTAGGTATGSGFGPLYLDYVLGITKAYTTRVGSGPFPTELFDDVGAYLAKRGHEFGATTGRARRCGWFDAVILRRAIEINSISGLCLTKLDVLDGLDVVRLCVGYKNADGDVLEAPTDADSYIGLQPVYEEMPGWSESTVGAKTLEELPANARAYIKRVEELVGAPIDIISTGPDRNETIILRHPFA