Study : PA1487 (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: G3H_G_5(1GLE) / Model_13(1GLE/G) = [3.1] Download421.3213.29MRIAALDQGTTSTRVLVASQDGSADIQLALRHQQHHPQSGWVEHDPLELLANLQRCLEASGRVDAIGLANQGESCMAWDARSGEPLSPLIVWQDNRTTPHIERLRASGAEALVLERSGLPLDAYFSASKLGWIVEHLPAARRALKAGRLRLGTSDAWFLDRLCGTFATDVTTASRTALMNLAEGRWDPDLCALFGVPIECLPEIRDTVGHFGVIGNTPLTASVVDQQASLYGHGCRQPGDAKITFGTGAFALTLSGERIIRSPETGLLATIAWQIDGKPVYAMDGGVYDASAAVEWAGRLGLFSDFSELAGFDRPPAIERGLAFVPALSGLACPHWDRSAGAMWLGMDAGTRREDLCQALLEGVVLRSAEVIQAMDGYLKVTDRLSIDGGLARSPYFAQFLADSLQRRIVTQRFDELTAFGCAALAARGLGHELAEPRNTRTEFQPRVDAGTARRWQVRFSEAVARTRGWR
Complex: MPD_C_3(2D4W) / Model_56(2D4W/A) = [3.1] Download381.9534.21MRIAALDQGTTSTRVLVASQDGSADIQLALRHQQHHPQSGWVEHDPLELLANLQRCLEASGRVDAIGLANQGESCMAWDARSGEPLSPLIVWQDNRTTPHIERLRASGAEALVLERSGLPLDAYFSASKLGWIVEHLPAARRALKAGRLRLGTSDAWFLDRLCGTFATDVTTASRTALMNLAEGRWDPDLCALFGVPIECLPEIRDTVGHFGVIGNTPLTASVVDQQASLYGHGCRQPGDAKITFGTGAFALTLSGERIIRSPETGLLATIAWQIDGKPVYAMDGGVYDASAAVEWAGRLGLFSDFSELAGFDRPPAIERGLAFVPALSGLACPHWDRSAGAMWLGMDAGTRREDLCQALLEGVVLRSAEVIQAMDGYLKVTDRLSIDGGLARSPYFAQFLADSLQRRIVTQRFDELTAFGCAALAARGLGHELAEPRNTRTEFQPRVDAGTARRWQVRFSEAVARTRGWR
Complex: MPD_C_3(2D4W) / Model_86(2D4W/A) = [3.1] Download482.0834.21MRIAALDQGTTSTRVLVASQDGSADIQLALRHQQHHPQSGWVEHDPLELLANLQRCLEASGRVDAIGLANQGESCMAWDARSGEPLSPLIVWQDNRTTPHIERLRASGAEALVLERSGLPLDAYFSASKLGWIVEHLPAARRALKAGRLRLGTSDAWFLDRLCGTFATDVTTASRTALMNLAEGRWDPDLCALFGVPIECLPEIRDTVGHFGVIGNTPLTASVVDQQASLYGHGCRQPGDAKITFGTGAFALTLSGERIIRSPETGLLATIAWQIDGKPVYAMDGGVYDASAAVEWAGRLGLFSDFSELAGFDRPPAIERGLAFVPALSGLACPHWDRSAGAMWLGMDAGTRREDLCQALLEGVVLRSAEVIQAMDGYLKVTDRLSIDGGLARSPYFAQFLADSLQRRIVTQRFDELTAFGCAALAARGLGHELAEPRNTRTEFQPRVDAGTARRWQVRFSEAVARTRGWR
Complex: ATS_O_5(1GLJ) / Model_40(1GLJ/O) = [3.1] Download1449.9921.17MRIAALDQGTTSTRVLVASQDGSADIQLALRHQQHHPQSGWVEHDPLELLANLQRCLEASGRVDAIGLANQGESCMAWDARSGEPLSPLIVWQDNRTTPHIERLRASGAEALVLERSGLPLDAYFSASKLGWIVEHLPAARRALKAGRLRLGTSDAWFLDRLCGTFATDVTTASRTALMNLAEGRWDPDLCALFGVPIECLPEIRDTVGHFGVIGNTPLTASVVDQQASLYGHGCRQPGDAKITFGTGAFALTLSGERIIRSPETGLLATIAWQIDGKPVYAMDGGVYDASAAVEWAGRLGLFSDFSELAGFDRPPAIERGLAFVPALSGLACPHWDRSAGAMWLGMDAGTRREDLCQALLEGVVLRSAEVIQAMDGYLKVTDRLSIDGGLARSPYFAQFLADSLQRRIVTQRFDELTAFGCAALAARGLGHELAEPRNTRTEFQPRVDAGTARRWQVRFSEAVARTRGWR
Complex: G3H_G_4(1GLD) / Model_12(1GLD/G) = [3.3] Download421.5716.14MRIAALDQGTTSTRVLVASQDGSADIQLALRHQQHHPQSGWVEHDPLELLANLQRCLEASGRVDAIGLANQGESCMAWDARSGEPLSPLIVWQDNRTTPHIERLRASGAEALVLERSGLPLDAYFSASKLGWIVEHLPAARRALKAGRLRLGTSDAWFLDRLCGTFATDVTTASRTALMNLAEGRWDPDLCALFGVPIECLPEIRDTVGHFGVIGNTPLTASVVDQQASLYGHGCRQPGDAKITFGTGAFALTLSGERIIRSPETGLLATIAWQIDGKPVYAMDGGVYDASAAVEWAGRLGLFSDFSELAGFDRPPAIERGLAFVPALSGLACPHWDRSAGAMWLGMDAGTRREDLCQALLEGVVLRSAEVIQAMDGYLKVTDRLSIDGGLARSPYFAQFLADSLQRRIVTQRFDELTAFGCAALAARGLGHELAEPRNTRTEFQPRVDAGTARRWQVRFSEAVARTRGWR
Consensus
[pKd Mean = 3.14]		-631
(s=410)		23
(s=8)		MRIAALDQGTTSTRVLVASQDGSADIQLALRHQQHHPQSGWVEHDPLELLANLQRCLEASGRVDAIGLANQGESCMAWDARSGEPLSPLIVWQDNRTTPHIERLRASGAEALVLERSGLPLDAYFSASKLGWIVEHLPAARRALKAGRLRLGTSDAWFLDRLCGTFATDVTTASRTALMNLAEGRWDPDLCALFGVPIECLPEIRDTVGHFGVIGNTPLTASVVDQQASLYGHGCRQPGDAKITFGTGAFALTLSGERIIRSPETGLLATIAWQIDGKPVYAMDGGVYDASAAVEWAGRLGLFSDFSELAGFDRPPAIERGLAFVPALSGLACPHWDRSAGAMWLGMDAGTRREDLCQALLEGVVLRSAEVIQAMDGYLKVTDRLSIDGGLARSPYFAQFLADSLQRRIVTQRFDELTAFGCAALAARGLGHELAEPRNTRTEFQPRVDAGTARRWQVRFSEAVARTRGWR