Study : bsu28950 (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C1_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 C1_S1
Complex: THR_B_5(1EVK) / Model_38(1EVK/B) = [3.2] Download6238.7325.00MSDMVKITFPDGAVKEFAKGTTTEDIAASISPGLKKKSLAGKLNGKEIDLRTPINEDGTVEIITEGSEEGLQIMRHSAAHLLAQAIKRIYKDVKFGVGPVIENGFYYDVEMDEAITPEDLPKIEKEMKKIVNANLPIVRKEVSREEAKARFAEIGDDLKLELLDAIPEGETVSIYEQGEFFDLCRGVHVPSTGKIKEFKLLSLAGAYWRGDSKNQMLQRVYGTAFFKKADLEEHLRMLEEAKERDHRKLGKELKLFANSQKVGQGLPLWLPKGATIRRVIERYIVDKEISLGYEHVYTPVLGSKELYETSGHWDHYQEGMFPPMEMDNETLVLRPMNCPHHMMIYKQDIHSYRELPIRIAELGTMHRYEMSGALSGLQRVRGMTLNDAHIFVRPDQIKDEFIRTVRLIQDVYEDFGLSDYTFRLSYRDPEDTEKYFDDDEMWNKAQSMLKEAMDEIGHDYYEAEGEAAFYGPKLDVQVKTAIGKEETLSTVQLDFLLPERFDLTYIGEDGKQHRPVVIHRGVVSTMERFVAFLIEEHKGALPTWLAPVQFQVIPVSPAVHLDYAKKVQERLQCEGLRVEVDSRDEKIGYKIREAQMQKIPYMLVVGDQEAENGAVNVRKYGEQNSETISLDEFVKKAVAEAKK
Complex: 1B2_A_4(4HWT) / Model_14(4HWT/A) = [3.8] Download1106.4320.23MSDMVKITFPDGAVKEFAKGTTTEDIAASISPGLKKKSLAGKLNGKEIDLRTPINEDGTVEIITEGSEEGLQIMRHSAAHLLAQAIKRIYKDVKFGVGPVIENGFYYDVEMDEAITPEDLPKIEKEMKKIVNANLPIVRKEVSREEAKARFAEIGDDLKLELLDAIPEGETVSIYEQGEFFDLCRGVHVPSTGKIKEFKLLSLAGAYWRGDSKNQMLQRVYGTAFFKKADLEEHLRMLEEAKERDHRKLGKELKLFANSQKVGQGLPLWLPKGATIRRVIERYIVDKEISLGYEHVYTPVLGSKELYETSGHWDHYQEGMFPPMEMDNETLVLRPMNCPHHMMIYKQDIHSYRELPIRIAELGTMHRYEMSGALSGLQRVRGMTLNDAHIFVRPDQIKDEFIRTVRLIQDVYEDFGLSDYTFRLSYRDPEDTEKYFDDDEMWNKAQSMLKEAMDEIGHDYYEAEGEAAFYGPKLDVQVKTAIGKEETLSTVQLDFLLPERFDLTYIGEDGKQHRPVVIHRGVVSTMERFVAFLIEEHKGALPTWLAPVQFQVIPVSPAVHLDYAKKVQERLQCEGLRVEVDSRDEKIGYKIREAQMQKIPYMLVVGDQEAENGAVNVRKYGEQNSETISLDEFVKKAVAEAKK
Complex: 1B2_A_4(4HWT) / Model_65(4HWT/A) = [3.8] Download779.4620.23MSDMVKITFPDGAVKEFAKGTTTEDIAASISPGLKKKSLAGKLNGKEIDLRTPINEDGTVEIITEGSEEGLQIMRHSAAHLLAQAIKRIYKDVKFGVGPVIENGFYYDVEMDEAITPEDLPKIEKEMKKIVNANLPIVRKEVSREEAKARFAEIGDDLKLELLDAIPEGETVSIYEQGEFFDLCRGVHVPSTGKIKEFKLLSLAGAYWRGDSKNQMLQRVYGTAFFKKADLEEHLRMLEEAKERDHRKLGKELKLFANSQKVGQGLPLWLPKGATIRRVIERYIVDKEISLGYEHVYTPVLGSKELYETSGHWDHYQEGMFPPMEMDNETLVLRPMNCPHHMMIYKQDIHSYRELPIRIAELGTMHRYEMSGALSGLQRVRGMTLNDAHIFVRPDQIKDEFIRTVRLIQDVYEDFGLSDYTFRLSYRDPEDTEKYFDDDEMWNKAQSMLKEAMDEIGHDYYEAEGEAAFYGPKLDVQVKTAIGKEETLSTVQLDFLLPERFDLTYIGEDGKQHRPVVIHRGVVSTMERFVAFLIEEHKGALPTWLAPVQFQVIPVSPAVHLDYAKKVQERLQCEGLRVEVDSRDEKIGYKIREAQMQKIPYMLVVGDQEAENGAVNVRKYGEQNSETISLDEFVKKAVAEAKK
Complex: X16_A_4(4HWP) / Model_5(4HWP/A) = [4.6] Download960.1121.57MSDMVKITFPDGAVKEFAKGTTTEDIAASISPGLKKKSLAGKLNGKEIDLRTPINEDGTVEIITEGSEEGLQIMRHSAAHLLAQAIKRIYKDVKFGVGPVIENGFYYDVEMDEAITPEDLPKIEKEMKKIVNANLPIVRKEVSREEAKARFAEIGDDLKLELLDAIPEGETVSIYEQGEFFDLCRGVHVPSTGKIKEFKLLSLAGAYWRGDSKNQMLQRVYGTAFFKKADLEEHLRMLEEAKERDHRKLGKELKLFANSQKVGQGLPLWLPKGATIRRVIERYIVDKEISLGYEHVYTPVLGSKELYETSGHWDHYQEGMFPPMEMDNETLVLRPMNCPHHMMIYKQDIHSYRELPIRIAELGTMHRYEMSGALSGLQRVRGMTLNDAHIFVRPDQIKDEFIRTVRLIQDVYEDFGLSDYTFRLSYRDPEDTEKYFDDDEMWNKAQSMLKEAMDEIGHDYYEAEGEAAFYGPKLDVQVKTAIGKEETLSTVQLDFLLPERFDLTYIGEDGKQHRPVVIHRGVVSTMERFVAFLIEEHKGALPTWLAPVQFQVIPVSPAVHLDYAKKVQERLQCEGLRVEVDSRDEKIGYKIREAQMQKIPYMLVVGDQEAENGAVNVRKYGEQNSETISLDEFVKKAVAEAKK
Complex: TSB_A_3(3UH0) / Model_62(3UH0/A) = [4.6] Download767.9516.32MSDMVKITFPDGAVKEFAKGTTTEDIAASISPGLKKKSLAGKLNGKEIDLRTPINEDGTVEIITEGSEEGLQIMRHSAAHLLAQAIKRIYKDVKFGVGPVIENGFYYDVEMDEAITPEDLPKIEKEMKKIVNANLPIVRKEVSREEAKARFAEIGDDLKLELLDAIPEGETVSIYEQGEFFDLCRGVHVPSTGKIKEFKLLSLAGAYWRGDSKNQMLQRVYGTAFFKKADLEEHLRMLEEAKERDHRKLGKELKLFANSQKVGQGLPLWLPKGATIRRVIERYIVDKEISLGYEHVYTPVLGSKELYETSGHWDHYQEGMFPPMEMDNETLVLRPMNCPHHMMIYKQDIHSYRELPIRIAELGTMHRYEMSGALSGLQRVRGMTLNDAHIFVRPDQIKDEFIRTVRLIQDVYEDFGLSDYTFRLSYRDPEDTEKYFDDDEMWNKAQSMLKEAMDEIGHDYYEAEGEAAFYGPKLDVQVKTAIGKEETLSTVQLDFLLPERFDLTYIGEDGKQHRPVVIHRGVVSTMERFVAFLIEEHKGALPTWLAPVQFQVIPVSPAVHLDYAKKVQERLQCEGLRVEVDSRDEKIGYKIREAQMQKIPYMLVVGDQEAENGAVNVRKYGEQNSETISLDEFVKKAVAEAKK
Consensus
[pKd Mean = 4.00]		-1970
(s=2137)		20
(s=2)		MSDMVKITFPDGAVKEFAKGTTTEDIAASISPGLKKKSLAGKLNGKEIDLRTPINEDGTVEIITEGSEEGLQIMRHSAAHLLAQAIKRIYKDVKFGVGPVIENGFYYDVEMDEAITPEDLPKIEKEMKKIVNANLPIVRKEVSREEAKARFAEIGDDLKLELLDAIPEGETVSIYEQGEFFDLCRGVHVPSTGKIKEFKLLSLAGAYWRGDSKNQMLQRVYGTAFFKKADLEEHLRMLEEAKERDHRKLGKELKLFANSQKVGQGLPLWLPKGATIRRVIERYIVDKEISLGYEHVYTPVLGSKELYETSGHWDHYQEGMFPPMEMDNETLVLRPMNCPHHMMIYKQDIHSYRELPIRIAELGTMHRYEMSGALSGLQRVRGMTLNDAHIFVRPDQIKDEFIRTVRLIQDVYEDFGLSDYTFRLSYRDPEDTEKYFDDDEMWNKAQSMLKEAMDEIGHDYYEAEGEAAFYGPKLDVQVKTAIGKEETLSTVQLDFLLPERFDLTYIGEDGKQHRPVVIHRGVVSTMERFVAFLIEEHKGALPTWLAPVQFQVIPVSPAVHLDYAKKVQERLQCEGLRVEVDSRDEKIGYKIREAQMQKIPYMLVVGDQEAENGAVNVRKYGEQNSETISLDEFVKKAVAEAKK