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 :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: LZS_A_2(2W0W) / Model_38(2W0W/A) = [7.8] Download1749.1329.56MTQLDARYAIILAAGKGTRMKSKLYKVLHPVSGKPMVEHIINRVSETKPDEVITIVGHGAEQVKAQLGERSKYALQAEQLGTGHAVLQAASFLEGKKGTTLVISGDTPLLTTETLNNLFEYHQGKNASATILTAQAENPTGYGRIIRDHIGIVEKIVEQKDATPEEALVQEINTGTYCFDNEALFDALSKVGTNNAQGEYYLTDIIEILKEEGHTVAAYQTDDFEESMGVNDRIALAKANEIMRKRINQMHMVNGVSFVDSATTYIDAGVEIGPDTLIEAGVQIQGNTVIGSDCVIGSHSKIVDSRIEDHVVIENSVIESSHVKKHADVGPYAHLRPKAEIGENVHIGNFVEVKNAQIGKGTKVGHLTYVGDATLGEEINVGCGVVFVNYDGKNKHHTTVGDHSFIGSSTNIIGPVEVAKNSSIAAGSTITDNIPEYALAIARARQVNKEGYAKKLPYLN
Complex: 1SG_A_12(4KQL) / Model_32(4KQL/A) = [6.7] Download1154.3929.06MTQLDARYAIILAAGKGTRMKSKLYKVLHPVSGKPMVEHIINRVSETKPDEVITIVGHGAEQVKAQLGERSKYALQAEQLGTGHAVLQAASFLEGKKGTTLVISGDTPLLTTETLNNLFEYHQGKNASATILTAQAENPTGYGRIIRDHIGIVEKIVEQKDATPEEALVQEINTGTYCFDNEALFDALSKVGTNNAQGEYYLTDIIEILKEEGHTVAAYQTDDFEESMGVNDRIALAKANEIMRKRINQMHMVNGVSFVDSATTYIDAGVEIGPDTLIEAGVQIQGNTVIGSDCVIGSHSKIVDSRIEDHVVIENSVIESSHVKKHADVGPYAHLRPKAEIGENVHIGNFVEVKNAQIGKGTKVGHLTYVGDATLGEEINVGCGVVFVNYDGKNKHHTTVGDHSFIGSSTNIIGPVEVAKNSSIAAGSTITDNIPEYALAIARARQVNKEGYAKKLPYLN
Complex: 1S9_A_2(4KNX) / Model_35(4KNX/A) = [6.2] Download1357.8729.13MTQLDARYAIILAAGKGTRMKSKLYKVLHPVSGKPMVEHIINRVSETKPDEVITIVGHGAEQVKAQLGERSKYALQAEQLGTGHAVLQAASFLEGKKGTTLVISGDTPLLTTETLNNLFEYHQGKNASATILTAQAENPTGYGRIIRDHIGIVEKIVEQKDATPEEALVQEINTGTYCFDNEALFDALSKVGTNNAQGEYYLTDIIEILKEEGHTVAAYQTDDFEESMGVNDRIALAKANEIMRKRINQMHMVNGVSFVDSATTYIDAGVEIGPDTLIEAGVQIQGNTVIGSDCVIGSHSKIVDSRIEDHVVIENSVIESSHVKKHADVGPYAHLRPKAEIGENVHIGNFVEVKNAQIGKGTKVGHLTYVGDATLGEEINVGCGVVFVNYDGKNKHHTTVGDHSFIGSSTNIIGPVEVAKNSSIAAGSTITDNIPEYALAIARARQVNKEGYAKKLPYLN
Complex: LZR_A_2(2W0V) / Model_39(2W0V/A) = [6.1] Download1172.4427.88MTQLDARYAIILAAGKGTRMKSKLYKVLHPVSGKPMVEHIINRVSETKPDEVITIVGHGAEQVKAQLGERSKYALQAEQLGTGHAVLQAASFLEGKKGTTLVISGDTPLLTTETLNNLFEYHQGKNASATILTAQAENPTGYGRIIRDHIGIVEKIVEQKDATPEEALVQEINTGTYCFDNEALFDALSKVGTNNAQGEYYLTDIIEILKEEGHTVAAYQTDDFEESMGVNDRIALAKANEIMRKRINQMHMVNGVSFVDSATTYIDAGVEIGPDTLIEAGVQIQGNTVIGSDCVIGSHSKIVDSRIEDHVVIENSVIESSHVKKHADVGPYAHLRPKAEIGENVHIGNFVEVKNAQIGKGTKVGHLTYVGDATLGEEINVGCGVVFVNYDGKNKHHTTVGDHSFIGSSTNIIGPVEVAKNSSIAAGSTITDNIPEYALAIARARQVNKEGYAKKLPYLN
Complex: 1S8_A_2(4KNR) / Model_36(4KNR/A) = [5.8] Download1672.5427.77MTQLDARYAIILAAGKGTRMKSKLYKVLHPVSGKPMVEHIINRVSETKPDEVITIVGHGAEQVKAQLGERSKYALQAEQLGTGHAVLQAASFLEGKKGTTLVISGDTPLLTTETLNNLFEYHQGKNASATILTAQAENPTGYGRIIRDHIGIVEKIVEQKDATPEEALVQEINTGTYCFDNEALFDALSKVGTNNAQGEYYLTDIIEILKEEGHTVAAYQTDDFEESMGVNDRIALAKANEIMRKRINQMHMVNGVSFVDSATTYIDAGVEIGPDTLIEAGVQIQGNTVIGSDCVIGSHSKIVDSRIEDHVVIENSVIESSHVKKHADVGPYAHLRPKAEIGENVHIGNFVEVKNAQIGKGTKVGHLTYVGDATLGEEINVGCGVVFVNYDGKNKHHTTVGDHSFIGSSTNIIGPVEVAKNSSIAAGSTITDNIPEYALAIARARQVNKEGYAKKLPYLN
Consensus
[pKd Mean = 6.52]
-1421
(s=248)
28
(s=0)
MTQLDARYAIILAAGKGTRMKSKLYKVLHPVSGKPMVEHIINRVSETKPDEVITIVGHGAEQVKAQLGERSKYALQAEQLGTGHAVLQAASFLEGKKGTTLVISGDTPLLTTETLNNLFEYHQGKNASATILTAQAENPTGYGRIIRDHIGIVEKIVEQKDATPEEALVQEINTGTYCFDNEALFDALSKVGTNNAQGEYYLTDIIEILKEEGHTVAAYQTDDFEESMGVNDRIALAKANEIMRKRINQMHMVNGVSFVDSATTYIDAGVEIGPDTLIEAGVQIQGNTVIGSDCVIGSHSKIVDSRIEDHVVIENSVIESSHVKKHADVGPYAHLRPKAEIGENVHIGNFVEVKNAQIGKGTKVGHLTYVGDATLGEEINVGCGVVFVNYDGKNKHHTTVGDHSFIGSSTNIIGPVEVAKNSSIAAGSTITDNIPEYALAIARARQVNKEGYAKKLPYLN



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]
ILE11CG226119[O], 1[N], 16[C],
LEU12CG19811123[C], 1[S], 28[N], 45[O], 1[P],
LEU12CD1180111[S], 112[C], 28[N], 1[P], 38[O],
LEU12CD2205111[S], 124[C], 27[N], 2[F], 2[P], 49[O],
LYS16CG3111[O], 2[C],
ARG19CZ141111[O], 3[P],
ARG19NE8112[P], 6[O],
ARG19CD4114[O],
TYR25CE27115[C], 2[O],
TYR25CD24112[C], 2[O],
TYR25CE116111[N], 10[C], 5[O],
TYR25CD116118[O], 7[C], 1[N],
TYR25CZ11119[C], 2[O],
TYR25CG5112[O], 3[C],
LYS26NZ18811113[C], 22[N], 5[P], 48[O],
LYS26CD1301182[C], 11[N], 35[O], 2[P],
LYS26CG711145[C], 5[N], 21[O],
LYS26CE1381189[C], 9[N], 38[O], 2[P],
VAL27CG227111[N], 14[C], 12[O],
VAL27CG1901154[C], 8[N], 28[O],
MET36CE12116[C], 1[N], 5[O],
MET36SD2111[O], 1[C],
VAL37CG27113[C], 1[N], 3[O],
ILE40CG11111[O],
ILE55CG139116[N], 23[C], 10[O],
ILE55CD113112[N], 4[C], 7[O],
ILE55CG2821125[O], 10[N], 47[C],
HIS58ND1161111[O], 2[N], 3[C],
HIS58NE23112[C], 1[O],
HIS58CE16116[O],
HIS58CD210115[O], 5[C],
HIS58CG1111[O],
GLN76CD801121[O], 49[C], 10[N],
GLN76OE11041111[N], 62[C], 31[O],
GLN76CG561110[N], 29[C], 17[O],
GLN76NE2841151[C], 11[N], 22[O],
GLU78CG1111[O],
GLN79CD1241175[C], 12[N], 36[O], 1[P],
GLN79OE11311114[N], 77[C], 2[P], 38[O],
GLN79NE21351114[N], 80[C], 2[P], 39[O],
GLN79CG1011129[O], 1[P], 12[N], 59[C],
LEU80CD25115[O],
LEU80CD16115[O], 1[C],
LEU80CG10115[O], 5[C],
THR82CG22311159[O], 5[P], 3[F], 28[N], 1[S], 135[C],
THR82OG1155111[S], 20[N], 91[C], 3[F], 4[P], 36[O],
HIS84ND114117[C], 2[N], 5[O],
HIS84CD219117[O], 4[N], 8[C],
HIS84CG21116[O], 9[C], 6[N],
HIS84CE19112[N], 2[C], 5[O],
HIS84NE212113[N], 3[C], 6[O],
VAL86CG27112[O], 5[C],
GLN88CG5111[N], 4[O],
GLN88OE12112[C],
VAL102CG18111[F], 4[C], 3[O],
SER104OG2491155[O], 4[P], 3[F], 29[N], 1[S], 157[C],
ASP106OD12251128[N], 1[S], 140[C], 51[O], 5[P],
ASP106OD2230115[P], 56[O], 1[S], 139[C], 29[N],
ASP106CG2111127[N], 130[C], 5[P], 49[O],
THR107CG21251114[O], 18[N], 93[C],
THR107OG11621124[N], 124[C], 14[O],
PRO108CD141114[C],
ILE131CG21111[O],
TYR142CD297111[F], 68[C], 10[N], 17[O], 1[P],
TYR142CE1781112[O], 8[N], 58[C],
TYR142CZ90119[N], 66[C], 1[P], 14[O],
TYR142CG821114[O], 1[P], 58[C], 9[N],
TYR142CE21011117[O], 2[P], 73[C], 9[N],
TYR142CD1781113[O], 1[P], 59[C], 5[N],
ILE145CD14112[O], 2[C],
ILE145CG12112[O],
ILE156CD113113[F], 6[C], 1[N], 3[O],
ILE156CG215111[N], 8[C], 3[F], 3[O],
ILE156CG15111[F], 2[C], 2[O],
GLU158CD281110[O], 1[P], 3[F], 1[N], 1[S], 12[C],
GLU158CG17111[P], 7[O], 7[C], 1[N], 1[F],
GLU158OE228111[S], 12[C], 1[N], 3[F], 1[P], 10[O],
GLU158OE134111[S], 1[N], 14[C], 3[F], 2[P], 13[O],
LYS160CG1111[O],
ASP161OD11111[O],
ILE172CG232111[O], 30[C], 1[N],
ILE172CD170119[N], 52[C], 9[O],
ILE172CG1581149[C], 4[N], 5[O],
ASN173CG621111[O], 3[F], 4[N], 1[S], 43[C],
ASN173ND2671113[O], 1[P], 3[F], 7[N], 1[S], 42[C],
ASN173OD148119[O], 35[C], 1[N], 3[F],
THR174OG191115[O], 73[C], 11[N], 2[F],
THR174CG285119[N], 66[C], 1[F], 9[O],
THR176OG152111[O], 1[F], 7[N], 43[C],
TYR177CE114111[N], 9[C], 4[O],
TYR177CZ14114[O], 1[F], 8[C], 1[N],
TYR177CD13112[C], 1[O],
TYR177CD25113[C], 2[F],
TYR177CE211111[O], 2[F], 7[C], 1[N],
TYR177CG1111[F],
ASN195ND21111[O],
GLN197CD8111[N], 1[C], 5[O], 1[P],
GLN197NE214111[N], 5[C], 6[O], 2[P],
GLN197CG2112[O],
GLN197OE111112[C], 1[N], 6[O], 2[P],
GLU199OE172115[P], 23[O], 1[S], 28[C], 15[N],
GLU199CD42113[P], 19[O], 3[N], 17[C],
GLU199OE2361117[C], 2[N], 14[O], 3[P],
GLU199CG201112[C], 1[N], 7[O],
TYR200CD11111[O],
TYR201CD2331111[O], 2[P], 3[N], 17[C],
TYR201CZ17119[O], 2[P], 5[C], 1[N],
TYR201CD115116[O], 1[S], 1[N], 5[C], 2[F],
TYR201CE111111[F], 1[N], 1[S], 3[C], 5[O],
TYR201CE233112[P], 12[O], 4[N], 15[C],
TYR201CG16111[N], 4[C], 1[F], 2[P], 8[O],
LEU202CG15112[O], 3[F], 2[N], 1[S], 7[C],
LEU202CD16114[C], 1[F], 1[O],
LEU202CD225114[O], 1[S], 14[C], 3[N], 3[F],
THR203CG224111[P], 7[O], 1[S], 11[C], 1[N], 3[F],
THR203OG128113[F], 15[C], 1[N], 9[O],
ASP204OD11111[O],
ASP204CG1111[O],
ASP204OD21111[O],
THR221CG21111[C],
THR221OG15115[C],
PHE224CD1401133[C], 4[N], 3[O],
PHE224CE226113[O], 5[N], 18[C],
PHE224CG36113[O], 31[C], 2[N],
PHE224CD2271121[C], 3[N], 3[O],
PHE224CZ28113[O], 20[C], 5[N],
PHE224CE135115[N], 27[C], 3[O],
GLU225OE23113[C],
SER227OG851169[C], 9[N], 7[O],
MET228CE411132[C], 4[N], 5[O],
MET228SD491139[C], 4[N], 6[O],
MET228CG78115[O], 64[C], 9[N],
ASN231CG851150[C], 10[N], 22[O], 3[P],
ASN231OD11551117[N], 97[C], 5[P], 36[O],
ASN231ND2941156[C], 11[N], 22[O], 5[P],
Total = 135



Download csv file of statistical distribution of contacts