Study : PA3331 (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: HEM_A_2(3VRM) / Model_18(3VRM/A) = [11.5] Download360.9333.23MPDRKLRLGEELISPLHALYDGLQVDGAPRPAHRAAEHPVWVVTRYRDARKVLNHPGVRRDARQAAELYAKRTGSPRAGIGEGLSHHMLNLDPPDHTRLRSLVGRAFTPRQVERLQPHIERITEALLDAMAGREQADLMADFAIPLTIAVIFELLGIPEAEREHARQSWERQAELLSPEEAQALADAQVDYLRVLLEAKRRQPADDVYSGLVQAADESGQLSEAELVSMAHLLMMSGFETTMNMIGNALVTLLVNPEQLALLRAQPELLPNAMEELVRHDSPVRASMLRFTVEDVELDGVTIPAGEYILVSNLTANHDAERFDDPDRLDLTRNTDGHLGYGFGVHYCVGASLARLEGRIAIQRLLARFPDLQLAVPHAELQWLPITFLRALISVPVRTGCSAPANTASHANPIERIAQ
Complex: HEM_A_2(3A4H) / Model_17(3A4H/A) = [11.7] Download264.2744.62MPDRKLRLGEELISPLHALYDGLQVDGAPRPAHRAAEHPVWVVTRYRDARKVLNHPGVRRDARQAAELYAKRTGSPRAGIGEGLSHHMLNLDPPDHTRLRSLVGRAFTPRQVERLQPHIERITEALLDAMAGREQADLMADFAIPLTIAVIFELLGIPEAEREHARQSWERQAELLSPEEAQALADAQVDYLRVLLEAKRRQPADDVYSGLVQAADESGQLSEAELVSMAHLLMMSGFETTMNMIGNALVTLLVNPEQLALLRAQPELLPNAMEELVRHDSPVRASMLRFTVEDVELDGVTIPAGEYILVSNLTANHDAERFDDPDRLDLTRNTDGHLGYGFGVHYCVGASLARLEGRIAIQRLLARFPDLQLAVPHAELQWLPITFLRALISVPVRTGCSAPANTASHANPIERIAQ
Complex: HEM_A_2(3A4G) / Model_137(3A4G/A) = [12.3] Download323.2743.16MPDRKLRLGEELISPLHALYDGLQVDGAPRPAHRAAEHPVWVVTRYRDARKVLNHPGVRRDARQAAELYAKRTGSPRAGIGEGLSHHMLNLDPPDHTRLRSLVGRAFTPRQVERLQPHIERITEALLDAMAGREQADLMADFAIPLTIAVIFELLGIPEAEREHARQSWERQAELLSPEEAQALADAQVDYLRVLLEAKRRQPADDVYSGLVQAADESGQLSEAELVSMAHLLMMSGFETTMNMIGNALVTLLVNPEQLALLRAQPELLPNAMEELVRHDSPVRASMLRFTVEDVELDGVTIPAGEYILVSNLTANHDAERFDDPDRLDLTRNTDGHLGYGFGVHYCVGASLARLEGRIAIQRLLARFPDLQLAVPHAELQWLPITFLRALISVPVRTGCSAPANTASHANPIERIAQ
Complex: HEM_A_2(3A4G) / Model_16(3A4G/A) = [12.3] Download337.8643.16MPDRKLRLGEELISPLHALYDGLQVDGAPRPAHRAAEHPVWVVTRYRDARKVLNHPGVRRDARQAAELYAKRTGSPRAGIGEGLSHHMLNLDPPDHTRLRSLVGRAFTPRQVERLQPHIERITEALLDAMAGREQADLMADFAIPLTIAVIFELLGIPEAEREHARQSWERQAELLSPEEAQALADAQVDYLRVLLEAKRRQPADDVYSGLVQAADESGQLSEAELVSMAHLLMMSGFETTMNMIGNALVTLLVNPEQLALLRAQPELLPNAMEELVRHDSPVRASMLRFTVEDVELDGVTIPAGEYILVSNLTANHDAERFDDPDRLDLTRNTDGHLGYGFGVHYCVGASLARLEGRIAIQRLLARFPDLQLAVPHAELQWLPITFLRALISVPVRTGCSAPANTASHANPIERIAQ
Complex: HEM_B_5(2VZ7) / Model_43(2VZ7/B) = [12.5] Download180.7134.04MPDRKLRLGEELISPLHALYDGLQVDGAPRPAHRAAEHPVWVVTRYRDARKVLNHPGVRRDARQAAELYAKRTGSPRAGIGEGLSHHMLNLDPPDHTRLRSLVGRAFTPRQVERLQPHIERITEALLDAMAGREQADLMADFAIPLTIAVIFELLGIPEAEREHARQSWERQAELLSPEEAQALADAQVDYLRVLLEAKRRQPADDVYSGLVQAADESGQLSEAELVSMAHLLMMSGFETTMNMIGNALVTLLVNPEQLALLRAQPELLPNAMEELVRHDSPVRASMLRFTVEDVELDGVTIPAGEYILVSNLTANHDAERFDDPDRLDLTRNTDGHLGYGFGVHYCVGASLARLEGRIAIQRLLARFPDLQLAVPHAELQWLPITFLRALISVPVRTGCSAPANTASHANPIERIAQ
Consensus
[pKd Mean = 12.06]
-293
(s=64)
39
(s=4)
MPDRKLRLGEELISPLHALYDGLQVDGAPRPAHRAAEHPVWVVTRYRDARKVLNHPGVRRDARQAAELYAKRTGSPRAGIGEGLSHHMLNLDPPDHTRLRSLVGRAFTPRQVERLQPHIERITEALLDAMAGREQADLMADFAIPLTIAVIFELLGIPEAEREHARQSWERQAELLSPEEAQALADAQVDYLRVLLEAKRRQPADDVYSGLVQAADESGQLSEAELVSMAHLLMMSGFETTMNMIGNALVTLLVNPEQLALLRAQPELLPNAMEELVRHDSPVRASMLRFTVEDVELDGVTIPAGEYILVSNLTANHDAERFDDPDRLDLTRNTDGHLGYGFGVHYCVGASLARLEGRIAIQRLLARFPDLQLAVPHAELQWLPITFLRALISVPVRTGCSAPANTASHANPIERIAQ