Binding Site Information :
Doc...
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 :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: 8QQ_A_7(5N9T) / Model_8(5N9T/A) = [11.5] Download1472.4730.81MNHQQQQQQQKAGEQQLSEPEDMEMEAGDTDDPPRITQNPVINGNVALSDGHNTAEEDMEDDTSWRSEATFQFTVERFSRLSESVLSPPCFVRNLPWKIMVMPRFYPDRPHQKSVGFFLQCNAESDSTSWSCHAQAVLKIINYRDDEKSFSRRISHLFFHKENDWGFSNFMAWSEVTDPEKGFIDDDKVTFEVFVQADAPHGVAWDSKKHTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVPLALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNVENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGKKNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLMRFMYDPQTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSGDNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHDDDLSVRHCTNAYMLVYIRESKLSEVLQAVTDHDIPQQLVERLQEEKRIEAQKRKERQEAHLYMQVQIVAEDQFCGHQGNDMYDEEKVKYTVFKVLKNSSLAEFVQSLSQTMGFPQDQIRLWPMQARSNGTKRPAMLDNEADGNKTMIELSDNENPWTIFLETVDPELAASGATLPKFDKDHDVMLFLKMYDPKTRSLNYCGHIYTPISCKIRDLLPVMCDRAGFIQDTSLILYEEVKPNLTERIQDYDVSLDKALDELMDGDIIVFQKDDPENDNSELPTAKEYFRDLYHRVDVIFCDKTIPNDPGFVVTLSNRMNYFQVAKTVAQRLNTDPMLLQFFKSQGYRDGPGNPLRHNYEGTLRDLLQFFKPRQPKKLYYQQLKMKITDFENRRSFKCIWLNSQFREEEITLYPDKHGCVRDLLEECKKAVELGEKASGKLRLLEIVSYKIIGVHQEDELLECLSPATSRTFRIEEIPLDQVDIDKENEMLVTVAHFHKEVFGTFGIPFLLRIHQGEHFREVMKRIQSLLDIQEKEFEKFKFAIVMMGRHQYINEDEYEVNLKDFEPQPGNMSHPRPWLGLDHFNKAPKRSRYTYLEKAIKIHN
Complex: 8WK_A_3(5NGE) / Model_11(5NGE/A) = [11.2] Download1144.5737.21MNHQQQQQQQKAGEQQLSEPEDMEMEAGDTDDPPRITQNPVINGNVALSDGHNTAEEDMEDDTSWRSEATFQFTVERFSRLSESVLSPPCFVRNLPWKIMVMPRFYPDRPHQKSVGFFLQCNAESDSTSWSCHAQAVLKIINYRDDEKSFSRRISHLFFHKENDWGFSNFMAWSEVTDPEKGFIDDDKVTFEVFVQADAPHGVAWDSKKHTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVPLALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNVENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGKKNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLMRFMYDPQTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSGDNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHDDDLSVRHCTNAYMLVYIRESKLSEVLQAVTDHDIPQQLVERLQEEKRIEAQKRKERQEAHLYMQVQIVAEDQFCGHQGNDMYDEEKVKYTVFKVLKNSSLAEFVQSLSQTMGFPQDQIRLWPMQARSNGTKRPAMLDNEADGNKTMIELSDNENPWTIFLETVDPELAASGATLPKFDKDHDVMLFLKMYDPKTRSLNYCGHIYTPISCKIRDLLPVMCDRAGFIQDTSLILYEEVKPNLTERIQDYDVSLDKALDELMDGDIIVFQKDDPENDNSELPTAKEYFRDLYHRVDVIFCDKTIPNDPGFVVTLSNRMNYFQVAKTVAQRLNTDPMLLQFFKSQGYRDGPGNPLRHNYEGTLRDLLQFFKPRQPKKLYYQQLKMKITDFENRRSFKCIWLNSQFREEEITLYPDKHGCVRDLLEECKKAVELGEKASGKLRLLEIVSYKIIGVHQEDELLECLSPATSRTFRIEEIPLDQVDIDKENEMLVTVAHFHKEVFGTFGIPFLLRIHQGEHFREVMKRIQSLLDIQEKEFEKFKFAIVMMGRHQYINEDEYEVNLKDFEPQPGNMSHPRPWLGLDHFNKAPKRSRYTYLEKAIKIHN
Complex: 8RN_A_5(5N9R) / Model_7(5N9R/A) = [10.8] Download997.6941.23MNHQQQQQQQKAGEQQLSEPEDMEMEAGDTDDPPRITQNPVINGNVALSDGHNTAEEDMEDDTSWRSEATFQFTVERFSRLSESVLSPPCFVRNLPWKIMVMPRFYPDRPHQKSVGFFLQCNAESDSTSWSCHAQAVLKIINYRDDEKSFSRRISHLFFHKENDWGFSNFMAWSEVTDPEKGFIDDDKVTFEVFVQADAPHGVAWDSKKHTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVPLALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNVENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGKKNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLMRFMYDPQTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSGDNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHDDDLSVRHCTNAYMLVYIRESKLSEVLQAVTDHDIPQQLVERLQEEKRIEAQKRKERQEAHLYMQVQIVAEDQFCGHQGNDMYDEEKVKYTVFKVLKNSSLAEFVQSLSQTMGFPQDQIRLWPMQARSNGTKRPAMLDNEADGNKTMIELSDNENPWTIFLETVDPELAASGATLPKFDKDHDVMLFLKMYDPKTRSLNYCGHIYTPISCKIRDLLPVMCDRAGFIQDTSLILYEEVKPNLTERIQDYDVSLDKALDELMDGDIIVFQKDDPENDNSELPTAKEYFRDLYHRVDVIFCDKTIPNDPGFVVTLSNRMNYFQVAKTVAQRLNTDPMLLQFFKSQGYRDGPGNPLRHNYEGTLRDLLQFFKPRQPKKLYYQQLKMKITDFENRRSFKCIWLNSQFREEEITLYPDKHGCVRDLLEECKKAVELGEKASGKLRLLEIVSYKIIGVHQEDELLECLSPATSRTFRIEEIPLDQVDIDKENEMLVTVAHFHKEVFGTFGIPFLLRIHQGEHFREVMKRIQSLLDIQEKEFEKFKFAIVMMGRHQYINEDEYEVNLKDFEPQPGNMSHPRPWLGLDHFNKAPKRSRYTYLEKAIKIHN
Complex: 9QD_A_3(5VS6) / Model_14(5VS6/A) = [10.7] Download1618.8037.28MNHQQQQQQQKAGEQQLSEPEDMEMEAGDTDDPPRITQNPVINGNVALSDGHNTAEEDMEDDTSWRSEATFQFTVERFSRLSESVLSPPCFVRNLPWKIMVMPRFYPDRPHQKSVGFFLQCNAESDSTSWSCHAQAVLKIINYRDDEKSFSRRISHLFFHKENDWGFSNFMAWSEVTDPEKGFIDDDKVTFEVFVQADAPHGVAWDSKKHTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVPLALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNVENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGKKNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLMRFMYDPQTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSGDNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHDDDLSVRHCTNAYMLVYIRESKLSEVLQAVTDHDIPQQLVERLQEEKRIEAQKRKERQEAHLYMQVQIVAEDQFCGHQGNDMYDEEKVKYTVFKVLKNSSLAEFVQSLSQTMGFPQDQIRLWPMQARSNGTKRPAMLDNEADGNKTMIELSDNENPWTIFLETVDPELAASGATLPKFDKDHDVMLFLKMYDPKTRSLNYCGHIYTPISCKIRDLLPVMCDRAGFIQDTSLILYEEVKPNLTERIQDYDVSLDKALDELMDGDIIVFQKDDPENDNSELPTAKEYFRDLYHRVDVIFCDKTIPNDPGFVVTLSNRMNYFQVAKTVAQRLNTDPMLLQFFKSQGYRDGPGNPLRHNYEGTLRDLLQFFKPRQPKKLYYQQLKMKITDFENRRSFKCIWLNSQFREEEITLYPDKHGCVRDLLEECKKAVELGEKASGKLRLLEIVSYKIIGVHQEDELLECLSPATSRTFRIEEIPLDQVDIDKENEMLVTVAHFHKEVFGTFGIPFLLRIHQGEHFREVMKRIQSLLDIQEKEFEKFKFAIVMMGRHQYINEDEYEVNLKDFEPQPGNMSHPRPWLGLDHFNKAPKRSRYTYLEKAIKIHN
Complex: 9QA_A_3(5VSB) / Model_15(5VSB/A) = [9.7] Download1045.3342.32MNHQQQQQQQKAGEQQLSEPEDMEMEAGDTDDPPRITQNPVINGNVALSDGHNTAEEDMEDDTSWRSEATFQFTVERFSRLSESVLSPPCFVRNLPWKIMVMPRFYPDRPHQKSVGFFLQCNAESDSTSWSCHAQAVLKIINYRDDEKSFSRRISHLFFHKENDWGFSNFMAWSEVTDPEKGFIDDDKVTFEVFVQADAPHGVAWDSKKHTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVPLALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNVENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGKKNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLMRFMYDPQTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSGDNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHDDDLSVRHCTNAYMLVYIRESKLSEVLQAVTDHDIPQQLVERLQEEKRIEAQKRKERQEAHLYMQVQIVAEDQFCGHQGNDMYDEEKVKYTVFKVLKNSSLAEFVQSLSQTMGFPQDQIRLWPMQARSNGTKRPAMLDNEADGNKTMIELSDNENPWTIFLETVDPELAASGATLPKFDKDHDVMLFLKMYDPKTRSLNYCGHIYTPISCKIRDLLPVMCDRAGFIQDTSLILYEEVKPNLTERIQDYDVSLDKALDELMDGDIIVFQKDDPENDNSELPTAKEYFRDLYHRVDVIFCDKTIPNDPGFVVTLSNRMNYFQVAKTVAQRLNTDPMLLQFFKSQGYRDGPGNPLRHNYEGTLRDLLQFFKPRQPKKLYYQQLKMKITDFENRRSFKCIWLNSQFREEEITLYPDKHGCVRDLLEECKKAVELGEKASGKLRLLEIVSYKIIGVHQEDELLECLSPATSRTFRIEEIPLDQVDIDKENEMLVTVAHFHKEVFGTFGIPFLLRIHQGEHFREVMKRIQSLLDIQEKEFEKFKFAIVMMGRHQYINEDEYEVNLKDFEPQPGNMSHPRPWLGLDHFNKAPKRSRYTYLEKAIKIHN
Consensus
[pKd Mean = 10.78]		-1255
(s=245)		37
(s=4)		MNHQQQQQQQKAGEQQLSEPEDMEMEAGDTDDPPRITQNPVINGNVALSDGHNTAEEDMEDDTSWRSEATFQFTVERFSRLSESVLSPPCFVRNLPWKIMVMPRFYPDRPHQKSVGFFLQCNAESDSTSWSCHAQAVLKIINYRDDEKSFSRRISHLFFHKENDWGFSNFMAWSEVTDPEKGFIDDDKVTFEVFVQADAPHGVAWDSKKHTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVPLALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNVENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGKKNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLMRFMYDPQTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSGDNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHDDDLSVRHCTNAYMLVYIRESKLSEVLQAVTDHDIPQQLVERLQEEKRIEAQKRKERQEAHLYMQVQIVAEDQFCGHQGNDMYDEEKVKYTVFKVLKNSSLAEFVQSLSQTMGFPQDQIRLWPMQARSNGTKRPAMLDNEADGNKTMIELSDNENPWTIFLETVDPELAASGATLPKFDKDHDVMLFLKMYDPKTRSLNYCGHIYTPISCKIRDLLPVMCDRAGFIQDTSLILYEEVKPNLTERIQDYDVSLDKALDELMDGDIIVFQKDDPENDNSELPTAKEYFRDLYHRVDVIFCDKTIPNDPGFVVTLSNRMNYFQVAKTVAQRLNTDPMLLQFFKSQGYRDGPGNPLRHNYEGTLRDLLQFFKPRQPKKLYYQQLKMKITDFENRRSFKCIWLNSQFREEEITLYPDKHGCVRDLLEECKKAVELGEKASGKLRLLEIVSYKIIGVHQEDELLECLSPATSRTFRIEEIPLDQVDIDKENEMLVTVAHFHKEVFGTFGIPFLLRIHQGEHFREVMKRIQSLLDIQEKEFEKFKFAIVMMGRHQYINEDEYEVNLKDFEPQPGNMSHPRPWLGLDHFNKAPKRSRYTYLEKAIKIHN



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]
CYS223SG4262[F], 27[C], 6[O], 7[N],
TYR224CZ63612[O], 6[N], 45[C],
TYR224CE152634[C], 12[O], 6[N],
TYR224CD153635[C], 12[O], 6[N],
TYR224CD298676[C], 2[F], 8[N], 12[O],
TYR224CG83612[O], 7[N], 64[C],
TYR224CE290669[C], 1[F], 8[N], 12[O],
PHE291CD1461[C], 3[O],
PHE291CG261[O], 1[C],
MET292CG21614[C], 2[F], 5[O],
MET292SD1261[N], 1[O], 2[F], 8[C],
MET292CE1961[N], 1[O], 3[F], 14[C],
ASP295CG15061[B], 24[N], 18[O], 104[C], 1[F], 1[S],
ASP295OD2134613[O], 23[N], 1[B], 1[S], 1[F], 94[C],
ASP295OD117661[B], 19[O], 24[N], 129[C], 1[F], 1[S],
VAL296CG110661[F], 71[C], 16[N], 18[O],
VAL296CG272649[C], 10[N], 13[O],
GLN297OE1128689[C], 1[F], 1[S], 1[B], 13[O], 23[N],
GLN297NE2123618[N], 13[O], 1[B], 88[C], 1[F], 1[S],
GLN297CD125618[N], 13[O], 1[B], 1[S], 1[F], 90[C],
GLN297CG7861[B], 8[O], 12[N], 56[C], 1[F],
GLU298OE22861[B], 8[O], 5[N], 14[C],
GLU298CG1967[O], 5[N], 7[C],
GLU298OE1966[C], 1[N], 2[O],
GLU298CD1966[C], 4[N], 8[O], 1[B],
ARG301CZ161[B],
ASP349OD1664[C], 2[N],
ASP349OD2461[N], 1[F], 2[C],
ASP349CG161[N],
GLN351CD78657[C], 1[F], 2[O], 16[N], 1[B],
GLN351CG10161[S], 1[F], 66[C], 1[B], 18[N], 13[O],
GLN351OE16061[B], 2[O], 11[N], 44[C], 1[F],
GLN351NE26461[F], 44[C], 1[B], 14[N], 3[O],
ILE354CG1461[N], 3[O],
ILE354CD1161[O],
TYR367CE2161[C],
TYR367CE1261[C], 1[N],
TYR367CZ161[N],
GLU371OE2161[C],
GLU371CD161[C],
GLU371OE1161[C],
LYS391NZ361[N], 2[C],
LYS391CD161[C],
LYS391CE161[C],
GLN405CD6867[O], 11[N], 1[B], 49[C],
GLN405NE24169[N], 7[O], 25[C],
GLN405CG99615[N], 12[O], 1[B], 71[C],
GLN405OE16861[B], 12[N], 7[O], 48[C],
LEU406CG21611[C], 5[O], 5[N],
MET407CG9661[S], 1[F], 67[C], 1[B], 7[O], 18[N],
MET407SD9161[B], 7[O], 19[N], 61[C], 1[F], 1[S],
MET407CE87659[C], 1[F], 1[S], 1[B], 7[O], 17[N],
ARG408CD64649[C], 1[F], 9[N], 5[O],
ARG408NE32626[C], 1[F], 5[O],
ARG408CZ17616[C], 1[F],
ARG408CG86610[N], 5[O], 1[S], 1[F], 69[C],
PHE409CE214361[S], 6[F], 105[C], 15[N], 16[O],
PHE409CE1115611[N], 12[O], 6[F], 86[C],
PHE409CZ10866[F], 81[C], 11[O], 10[N],
PHE409CD2175618[O], 22[N], 1[S], 6[F], 128[C],
PHE409CG179618[O], 23[N], 1[S], 6[F], 131[C],
PHE409CD11536113[C], 6[F], 1[S], 16[O], 17[N],
MET410SD6461[B], 6[O], 11[N], 1[S], 44[C],
MET410CE5861[B], 3[O], 10[N], 1[S], 42[C],
MET410CG47635[C], 1[S], 6[N], 5[O],
ASN418ND22062[N], 1[O], 1[S], 2[F], 14[C],
ASN418CG1462[N], 1[O], 1[S], 2[F], 8[C],
ASN418OD11067[C], 1[S], 2[N],
LYS420CE6866[F], 54[C], 6[O], 2[N],
LYS420CG7665[O], 3[N], 62[C], 6[F],
LYS420CD7366[F], 57[C], 6[O], 4[N],
LYS420NZ5662[N], 48[C], 6[F],
ILE421CG11161[N], 2[O], 8[C],
ILE421CD1361[S], 1[C], 1[O],
ILE421CG2262[C],
ASN422CG666[C],
ASN422OD12963[F], 26[C],
ASN422ND2161[C],
LEU454CD1161[C],
LEU454CD2767[C],
VAL455CG1161[C],
HIS456CE182662[C], 6[F], 8[N], 6[O],
HIS456CG9668[N], 6[O], 6[F], 76[C],
HIS456ND19066[F], 70[C], 6[O], 8[N],
HIS456CD291671[C], 6[F], 8[N], 6[O],
HIS456NE28666[F], 67[C], 6[O], 7[N],
ASP459OD2463[C], 1[F],
ASP459OD11369[C], 4[F],
ASP459CG14610[C], 4[F],
ASN460OD120615[C], 5[F],
ASN460ND21165[F], 6[C],
ASN460CG18613[C], 5[F],
HIS461ND16667[N], 5[O], 5[F], 49[C],
HIS461NE28867[N], 10[O], 5[F], 66[C],
HIS461CD281660[C], 5[F], 7[N], 9[O],
HIS461CE18565[F], 64[C], 9[O], 7[N],
HIS461CG63646[C], 5[F], 7[N], 5[O],
TYR465CE2110610[O], 8[N], 86[C], 6[F],
TYR465CE17064[F], 52[C], 6[O], 8[N],
TYR465CD28568[N], 6[O], 4[F], 67[C],
TYR465CG5966[O], 6[N], 46[C], 1[F],
TYR465CZ10366[O], 8[N], 83[C], 6[F],
TYR465CD16066[N], 6[O], 4[F], 44[C],
ASN512ND214614[C],
ASN512CG23622[C], 1[F],
ASN512OD13762[N], 33[C], 2[F],
TYR514CE1124616[O], 12[N], 95[C], 1[F],
TYR514CD2127695[C], 1[F], 15[N], 16[O],
TYR514CZ112687[C], 1[F], 11[N], 13[O],
TYR514CE2116610[N], 14[O], 1[F], 91[C],
TYR514CG134618[O], 14[N], 101[C], 1[F],
TYR514CD113662[F], 100[C], 16[N], 18[O],
MET515SD3161[N], 7[O], 23[C],
MET515CG21618[C], 1[N], 2[O],
Total = 114



Download csv file of statistical distribution of contacts