Binding Site Information :
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Information extracted from the bests complexes created by comparative docking.



Prediction Binding Site :


Binding Site Prediction
[Download fasta file] - [Download text file]

Binding Site Number :C3_S1
Best Complexes choosen after comparative docking [pKd > 3] : 3 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: ACP_A_5(2HRY) / Model_6(2HRY/A) = [5.3] Download1211.9812.84MKTLKEPTAEEIKKKRIYAEWGLTDEEYRMIEEDILGRMPNYTETGLFSVMWSEHCSYKNSKPVLRKFPTSGPHVLQGPGEGAGIVDIGDGLAVVFKAESHNHPSAVEPYEGAATGVGGIIRDIFSMGARPIALLDSLRFGELDNPRTKYLLEEVVAGIGGYGNCIGIPTVGGEIAFDPCYEGNPLVNAMCVGLIEHKHIQKGQAAGVGNSIMYVGAKTGRDGIHGATFASEEFNQEEEQQRSAVQVGDPFMEKLLLEACLELILHHSDSLIGIQDMGAAGLVSSSAEMASKAGSGLILTLDEVPQRETGMTPYEMMLSESQERMLICVKSGEEEKIQELFQKYDLDAVTIGKVTDDGQYRLYHQGEEVANLPVDALAEDAPVYHKEMKEPARIVEFQQLAPYQPVIEEPGQVLLDLLQQPTIASKRSIYETYDSQVQTNTVVRPGSDAAVMRVRGTNKALAMTTDCNARYLYLDPKIGGQIAVAEAARNIIASGGKPLAITDCLNYGSPDKPEVFWELSTSADGIAAACETLGTPVISGNVSLYNETDGQAIYPTPMIGMVGLIEDHKHITTQEFKKSGDLIYILGKTFADFDGSELQKMQLGRIEGVIRNFDLSIEKRNQELVLTAIQNGLIESAHDCSEGGLAIALAESAFKHQLGISVQFELSSAQLFAETQSRFVLTVAPENKTRFEEMMGDAAVLAGKVTDEAIIEISATDGQIKIETAVARKCWEDAIVCLMK
Complex: ADP_A_2(3VIU) / Model_1(3VIU/A) = [4.9] Download1129.6011.18MKTLKEPTAEEIKKKRIYAEWGLTDEEYRMIEEDILGRMPNYTETGLFSVMWSEHCSYKNSKPVLRKFPTSGPHVLQGPGEGAGIVDIGDGLAVVFKAESHNHPSAVEPYEGAATGVGGIIRDIFSMGARPIALLDSLRFGELDNPRTKYLLEEVVAGIGGYGNCIGIPTVGGEIAFDPCYEGNPLVNAMCVGLIEHKHIQKGQAAGVGNSIMYVGAKTGRDGIHGATFASEEFNQEEEQQRSAVQVGDPFMEKLLLEACLELILHHSDSLIGIQDMGAAGLVSSSAEMASKAGSGLILTLDEVPQRETGMTPYEMMLSESQERMLICVKSGEEEKIQELFQKYDLDAVTIGKVTDDGQYRLYHQGEEVANLPVDALAEDAPVYHKEMKEPARIVEFQQLAPYQPVIEEPGQVLLDLLQQPTIASKRSIYETYDSQVQTNTVVRPGSDAAVMRVRGTNKALAMTTDCNARYLYLDPKIGGQIAVAEAARNIIASGGKPLAITDCLNYGSPDKPEVFWELSTSADGIAAACETLGTPVISGNVSLYNETDGQAIYPTPMIGMVGLIEDHKHITTQEFKKSGDLIYILGKTFADFDGSELQKMQLGRIEGVIRNFDLSIEKRNQELVLTAIQNGLIESAHDCSEGGLAIALAESAFKHQLGISVQFELSSAQLFAETQSRFVLTVAPENKTRFEEMMGDAAVLAGKVTDEAIIEISATDGQIKIETAVARKCWEDAIVCLMK
Complex: ATP_A_5(2HS0) / Model_2(2HS0/A) = [4.7] Download1512.8410.84MKTLKEPTAEEIKKKRIYAEWGLTDEEYRMIEEDILGRMPNYTETGLFSVMWSEHCSYKNSKPVLRKFPTSGPHVLQGPGEGAGIVDIGDGLAVVFKAESHNHPSAVEPYEGAATGVGGIIRDIFSMGARPIALLDSLRFGELDNPRTKYLLEEVVAGIGGYGNCIGIPTVGGEIAFDPCYEGNPLVNAMCVGLIEHKHIQKGQAAGVGNSIMYVGAKTGRDGIHGATFASEEFNQEEEQQRSAVQVGDPFMEKLLLEACLELILHHSDSLIGIQDMGAAGLVSSSAEMASKAGSGLILTLDEVPQRETGMTPYEMMLSESQERMLICVKSGEEEKIQELFQKYDLDAVTIGKVTDDGQYRLYHQGEEVANLPVDALAEDAPVYHKEMKEPARIVEFQQLAPYQPVIEEPGQVLLDLLQQPTIASKRSIYETYDSQVQTNTVVRPGSDAAVMRVRGTNKALAMTTDCNARYLYLDPKIGGQIAVAEAARNIIASGGKPLAITDCLNYGSPDKPEVFWELSTSADGIAAACETLGTPVISGNVSLYNETDGQAIYPTPMIGMVGLIEDHKHITTQEFKKSGDLIYILGKTFADFDGSELQKMQLGRIEGVIRNFDLSIEKRNQELVLTAIQNGLIESAHDCSEGGLAIALAESAFKHQLGISVQFELSSAQLFAETQSRFVLTVAPENKTRFEEMMGDAAVLAGKVTDEAIIEISATDGQIKIETAVARKCWEDAIVCLMK
Consensus
[pKd Mean = 4.97]		-1284
(s=164)		11
(s=1)		MKTLKEPTAEEIKKKRIYAEWGLTDEEYRMIEEDILGRMPNYTETGLFSVMWSEHCSYKNSKPVLRKFPTSGPHVLQGPGEGAGIVDIGDGLAVVFKAESHNHPSAVEPYEGAATGVGGIIRDIFSMGARPIALLDSLRFGELDNPRTKYLLEEVVAGIGGYGNCIGIPTVGGEIAFDPCYEGNPLVNAMCVGLIEHKHIQKGQAAGVGNSIMYVGAKTGRDGIHGATFASEEFNQEEEQQRSAVQVGDPFMEKLLLEACLELILHHSDSLIGIQDMGAAGLVSSSAEMASKAGSGLILTLDEVPQRETGMTPYEMMLSESQERMLICVKSGEEEKIQELFQKYDLDAVTIGKVTDDGQYRLYHQGEEVANLPVDALAEDAPVYHKEMKEPARIVEFQQLAPYQPVIEEPGQVLLDLLQQPTIASKRSIYETYDSQVQTNTVVRPGSDAAVMRVRGTNKALAMTTDCNARYLYLDPKIGGQIAVAEAARNIIASGGKPLAITDCLNYGSPDKPEVFWELSTSADGIAAACETLGTPVISGNVSLYNETDGQAIYPTPMIGMVGLIEDHKHITTQEFKKSGDLIYILGKTFADFDGSELQKMQLGRIEGVIRNFDLSIEKRNQELVLTAIQNGLIESAHDCSEGGLAIALAESAFKHQLGISVQFELSSAQLFAETQSRFVLTVAPENKTRFEEMMGDAAVLAGKVTDEAIIEISATDGQIKIETAVARKCWEDAIVCLMK



Statistical distribution of contacts between receptors and ligands in all complexes :
(only contacts < 8A are taken into consideration)


Res_NameRes_NumRes_AtNb_ContactsNb_ComplexesNb[At_Ligand]
HIS55CD23037[P], 21[O], 2[C],
HIS55NE23332[C], 8[P], 23[O],
HIS55CE12932[C], 20[O], 7[P],
HIS55ND122315[O], 6[P], 1[C],
HIS55CG2131[C], 15[O], 5[P],
CYS56SG19312[O], 6[P], 1[C],
TYR58CD156325[C], 6[N], 5[P], 20[O],
TYR58CE273323[O], 5[P], 30[C], 15[N],
TYR58CD265330[C], 15[N], 3[P], 17[O],
TYR58CZ8438[P], 31[O], 30[C], 15[N],
TYR58CG55314[O], 3[P], 27[C], 11[N],
TYR58CE17538[P], 30[O], 9[N], 28[C],
SER61OG3032[O], 13[N], 15[C],
LYS62CE432[C], 2[O],
LYS62CD131[O],
LYS62NZ131[O],
LYS62CG131[O],
VAL64CG1634[N], 2[C],
LEU65CG4435[O], 15[N], 24[C],
LEU65CD155328[C], 15[N], 11[O], 1[P],
LEU65CD243324[C], 15[N], 4[O],
PHE68CD11337[N], 6[C],
PHE68CG2039[N], 11[C],
PHE68CE226313[N], 13[C],
PHE68CE11437[C], 7[N],
PHE68CZ18310[C], 8[N],
PHE68CD227313[N], 14[C],
THR70CG2533[N], 2[C],
THR70OG1431[C], 2[N], 1[O],
PRO79CG1739[C], 5[N], 3[O],
PRO79CD1233[N], 6[C], 3[O],
GLU81OE1131[O],
GLU81CD131[O],
GLU81CG231[C], 1[O],
GLU81OE2131[O],
LYS97CD74334[O], 8[P], 24[C], 8[N],
LYS97CG62326[O], 7[P], 7[N], 22[C],
LYS97CE76325[C], 8[N], 8[P], 35[O],
LYS97NZ81334[O], 8[P], 29[C], 10[N],
GLU99CG3332[C], 8[P], 23[O],
GLU99CD3331[C], 24[O], 8[P],
GLU99OE23438[P], 24[O], 2[C],
GLU99OE13037[P], 22[O], 1[C],
SER100OG333[O],
HIS101CD2131[O],
HIS101ND1433[O], 1[P],
HIS101NE2631[P], 5[O],
HIS101CG131[O],
HIS101CE1937[O], 2[P],
ILE120CD119313[O], 6[P],
ILE120CG1837[O], 1[P],
ILE120CG2131[O],
ARG122CZ431[P], 3[O],
ARG122NE431[P], 3[O],
ARG122CD131[O],
ASP123CG4035[C], 27[O], 8[P],
ASP123OD24336[C], 29[O], 8[P],
ASP123OD14237[C], 8[P], 27[O],
ILE124CD1131[O],
SER126OG731[P], 6[O],
MET127CE936[O], 1[P], 2[C],
MET127SD131[O],
GLN275CG1331[C], 9[O], 3[P],
GLN275CD1531[C], 11[O], 3[P],
GLN275NE22336[P], 16[O], 1[C],
GLN275OE121316[O], 5[P],
ASP276OD22436[P], 17[O], 1[C],
ASP276OD12331[C], 5[P], 17[O],
ASP276CG23317[O], 5[P], 1[C],
SER284OG1033[P], 6[O], 1[C],
SER285OG333[O],
GLU288OE23638[C], 20[O], 8[P],
GLU288CG1339[O], 1[P], 3[C],
GLU288CD3138[C], 6[P], 17[O],
GLU288OE145327[O], 8[P], 10[C],
LYS292CE1537[C], 7[O], 1[P],
LYS292CD634[O], 2[C],
LYS292CG131[O],
LYS292NZ20311[O], 1[P], 8[C],
GLU320CD131[O],
GLU320OE2331[P], 2[O],
GLU320OE1131[O],
GLU320CG131[O],
ILE501CG2633[N], 3[C],
THR502OG12933[O], 11[N], 15[C],
ASP503OD13532[O], 18[C], 15[N],
ASP503OD233317[C], 15[N], 1[O],
ASP503CG30315[C], 15[N],
CYS504SG835[N], 2[C], 1[O],
LEU505CD121311[C], 10[N],
LEU505CD21637[C], 9[N],
LEU505CG22312[C], 10[N],
TYR507CE1131[N],
LEU519CD1131[N],
ILE526CG21035[C], 5[N],
ILE526CD11135[C], 6[N],
ILE526CG1631[C], 5[N],
VAL537CG134317[C], 15[N], 2[O],
VAL537CG22039[N], 11[C],
ILE538CG1531[C], 1[N], 3[O],
ILE538CG2632[N], 2[C], 2[O],
SER539OG4239[O], 10[N], 23[C],
ASN541CG6838[P], 26[O], 10[N], 24[C],
ASN541ND26337[P], 25[O], 22[C], 9[N],
ASN541OD151317[C], 9[N], 5[P], 20[O],
VAL542CG246315[N], 22[C], 1[P], 8[O],
VAL542CG122311[C], 10[N], 1[O],
Total = 107



Download csv file of statistical distribution of contacts