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_26(5N9T/A) = [11.5] Download1476.8330.81MNHQQQQQQQKAGEQQLSEPEDMEMEAGDTDDPPRITQNPVINGNVALSDGHNTAEEDMEDDTSWRSEATFQFTVERFSRLSESVLSPPCFVRNLPWKIMVMPRFYPDRPHQKSVGFFLQCNAESDSTSWSCHAQAVLKIINYRDDEKSFSRRISHLFFHKENDWGFSNFMAWSEVTDPEKGFIDDDKVTFEVFVQADAPHGVAWDSKKHTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVPLALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNVENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGKKNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLMRFMYDPQTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSGDNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHDDDLSVRHCTNAYMLVYIRESKLSEVLQAVTDHDIPQQLVERLQEEKRIEAQKRKERQEAHLYMQVQIVAEDQFCGHQGNDMYDEEKVKYTVFKVLKNSSLAEFVQSLSQTMGFPQDQIRLWPMQARSNGTKRPAMLDNEADGNKTMIELSDNENPWTIFLETVDPELAASGATLPKFDKDHDVMLFLKMYDPKTRSLNYCGHIYTPISCKIRDLLPVMCDRAGFIQDTSLILYEEVKPNLTERIQDYDVSLDKALDELMDGDIIVFQKDDPENDNSELPTAKEYFRDLYHRVDVIFCDKTIPNDPGFVVTLSNRMNYFQVAKTVAQRLNTDPMLLQFFKSQGYRDGPGNPLRHNYEGTLRDLLQFFKPRQPKKLYYQQLKMKITDFENRRSFKCIWLNSQFREEEITLYPDKHGCVRDLLEECKKAVELGEKASGKLRLLEIVSYKIIGVHQEDELLECLSPATSRTFRIEEIPLDQVDIDKENEMLVTVAHFHKEVFGTFGIPFLLRIHQGEHFREVMKRIQSLLDIQEKEFEKFKFAIVMMGRHQYINEDEYEVNLKDFEPQPGNMSHPRPWLGLDHFNKAPKRSRYTYLEKAIKIHN
Complex: 8WK_A_3(5NGE) / Model_11(5NGE/A) = [11.2] Download1231.9837.21MNHQQQQQQQKAGEQQLSEPEDMEMEAGDTDDPPRITQNPVINGNVALSDGHNTAEEDMEDDTSWRSEATFQFTVERFSRLSESVLSPPCFVRNLPWKIMVMPRFYPDRPHQKSVGFFLQCNAESDSTSWSCHAQAVLKIINYRDDEKSFSRRISHLFFHKENDWGFSNFMAWSEVTDPEKGFIDDDKVTFEVFVQADAPHGVAWDSKKHTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVPLALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNVENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGKKNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLMRFMYDPQTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSGDNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHDDDLSVRHCTNAYMLVYIRESKLSEVLQAVTDHDIPQQLVERLQEEKRIEAQKRKERQEAHLYMQVQIVAEDQFCGHQGNDMYDEEKVKYTVFKVLKNSSLAEFVQSLSQTMGFPQDQIRLWPMQARSNGTKRPAMLDNEADGNKTMIELSDNENPWTIFLETVDPELAASGATLPKFDKDHDVMLFLKMYDPKTRSLNYCGHIYTPISCKIRDLLPVMCDRAGFIQDTSLILYEEVKPNLTERIQDYDVSLDKALDELMDGDIIVFQKDDPENDNSELPTAKEYFRDLYHRVDVIFCDKTIPNDPGFVVTLSNRMNYFQVAKTVAQRLNTDPMLLQFFKSQGYRDGPGNPLRHNYEGTLRDLLQFFKPRQPKKLYYQQLKMKITDFENRRSFKCIWLNSQFREEEITLYPDKHGCVRDLLEECKKAVELGEKASGKLRLLEIVSYKIIGVHQEDELLECLSPATSRTFRIEEIPLDQVDIDKENEMLVTVAHFHKEVFGTFGIPFLLRIHQGEHFREVMKRIQSLLDIQEKEFEKFKFAIVMMGRHQYINEDEYEVNLKDFEPQPGNMSHPRPWLGLDHFNKAPKRSRYTYLEKAIKIHN
Complex: 8RN_A_5(5N9R) / Model_7(5N9R/A) = [10.8] Download988.2241.23MNHQQQQQQQKAGEQQLSEPEDMEMEAGDTDDPPRITQNPVINGNVALSDGHNTAEEDMEDDTSWRSEATFQFTVERFSRLSESVLSPPCFVRNLPWKIMVMPRFYPDRPHQKSVGFFLQCNAESDSTSWSCHAQAVLKIINYRDDEKSFSRRISHLFFHKENDWGFSNFMAWSEVTDPEKGFIDDDKVTFEVFVQADAPHGVAWDSKKHTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVPLALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNVENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGKKNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLMRFMYDPQTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSGDNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHDDDLSVRHCTNAYMLVYIRESKLSEVLQAVTDHDIPQQLVERLQEEKRIEAQKRKERQEAHLYMQVQIVAEDQFCGHQGNDMYDEEKVKYTVFKVLKNSSLAEFVQSLSQTMGFPQDQIRLWPMQARSNGTKRPAMLDNEADGNKTMIELSDNENPWTIFLETVDPELAASGATLPKFDKDHDVMLFLKMYDPKTRSLNYCGHIYTPISCKIRDLLPVMCDRAGFIQDTSLILYEEVKPNLTERIQDYDVSLDKALDELMDGDIIVFQKDDPENDNSELPTAKEYFRDLYHRVDVIFCDKTIPNDPGFVVTLSNRMNYFQVAKTVAQRLNTDPMLLQFFKSQGYRDGPGNPLRHNYEGTLRDLLQFFKPRQPKKLYYQQLKMKITDFENRRSFKCIWLNSQFREEEITLYPDKHGCVRDLLEECKKAVELGEKASGKLRLLEIVSYKIIGVHQEDELLECLSPATSRTFRIEEIPLDQVDIDKENEMLVTVAHFHKEVFGTFGIPFLLRIHQGEHFREVMKRIQSLLDIQEKEFEKFKFAIVMMGRHQYINEDEYEVNLKDFEPQPGNMSHPRPWLGLDHFNKAPKRSRYTYLEKAIKIHN
Complex: 9QD_A_3(5VS6) / Model_14(5VS6/A) = [10.7] Download1623.4637.28MNHQQQQQQQKAGEQQLSEPEDMEMEAGDTDDPPRITQNPVINGNVALSDGHNTAEEDMEDDTSWRSEATFQFTVERFSRLSESVLSPPCFVRNLPWKIMVMPRFYPDRPHQKSVGFFLQCNAESDSTSWSCHAQAVLKIINYRDDEKSFSRRISHLFFHKENDWGFSNFMAWSEVTDPEKGFIDDDKVTFEVFVQADAPHGVAWDSKKHTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVPLALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNVENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGKKNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLMRFMYDPQTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSGDNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHDDDLSVRHCTNAYMLVYIRESKLSEVLQAVTDHDIPQQLVERLQEEKRIEAQKRKERQEAHLYMQVQIVAEDQFCGHQGNDMYDEEKVKYTVFKVLKNSSLAEFVQSLSQTMGFPQDQIRLWPMQARSNGTKRPAMLDNEADGNKTMIELSDNENPWTIFLETVDPELAASGATLPKFDKDHDVMLFLKMYDPKTRSLNYCGHIYTPISCKIRDLLPVMCDRAGFIQDTSLILYEEVKPNLTERIQDYDVSLDKALDELMDGDIIVFQKDDPENDNSELPTAKEYFRDLYHRVDVIFCDKTIPNDPGFVVTLSNRMNYFQVAKTVAQRLNTDPMLLQFFKSQGYRDGPGNPLRHNYEGTLRDLLQFFKPRQPKKLYYQQLKMKITDFENRRSFKCIWLNSQFREEEITLYPDKHGCVRDLLEECKKAVELGEKASGKLRLLEIVSYKIIGVHQEDELLECLSPATSRTFRIEEIPLDQVDIDKENEMLVTVAHFHKEVFGTFGIPFLLRIHQGEHFREVMKRIQSLLDIQEKEFEKFKFAIVMMGRHQYINEDEYEVNLKDFEPQPGNMSHPRPWLGLDHFNKAPKRSRYTYLEKAIKIHN
Complex: 9QA_A_3(5VSB) / Model_15(5VSB/A) = [9.7] Download902.1342.32MNHQQQQQQQKAGEQQLSEPEDMEMEAGDTDDPPRITQNPVINGNVALSDGHNTAEEDMEDDTSWRSEATFQFTVERFSRLSESVLSPPCFVRNLPWKIMVMPRFYPDRPHQKSVGFFLQCNAESDSTSWSCHAQAVLKIINYRDDEKSFSRRISHLFFHKENDWGFSNFMAWSEVTDPEKGFIDDDKVTFEVFVQADAPHGVAWDSKKHTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVPLALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNVENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGKKNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLMRFMYDPQTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSGDNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHDDDLSVRHCTNAYMLVYIRESKLSEVLQAVTDHDIPQQLVERLQEEKRIEAQKRKERQEAHLYMQVQIVAEDQFCGHQGNDMYDEEKVKYTVFKVLKNSSLAEFVQSLSQTMGFPQDQIRLWPMQARSNGTKRPAMLDNEADGNKTMIELSDNENPWTIFLETVDPELAASGATLPKFDKDHDVMLFLKMYDPKTRSLNYCGHIYTPISCKIRDLLPVMCDRAGFIQDTSLILYEEVKPNLTERIQDYDVSLDKALDELMDGDIIVFQKDDPENDNSELPTAKEYFRDLYHRVDVIFCDKTIPNDPGFVVTLSNRMNYFQVAKTVAQRLNTDPMLLQFFKSQGYRDGPGNPLRHNYEGTLRDLLQFFKPRQPKKLYYQQLKMKITDFENRRSFKCIWLNSQFREEEITLYPDKHGCVRDLLEECKKAVELGEKASGKLRLLEIVSYKIIGVHQEDELLECLSPATSRTFRIEEIPLDQVDIDKENEMLVTVAHFHKEVFGTFGIPFLLRIHQGEHFREVMKRIQSLLDIQEKEFEKFKFAIVMMGRHQYINEDEYEVNLKDFEPQPGNMSHPRPWLGLDHFNKAPKRSRYTYLEKAIKIHN
Consensus
[pKd Mean = 10.78]
-1244
(s=275)
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]
CYS223SG42627[C], 6[O], 2[F], 7[N],
TYR224CE152612[O], 34[C], 6[N],
TYR224CD298676[C], 2[F], 12[O], 8[N],
TYR224CG83664[C], 12[O], 7[N],
TYR224CZ63612[O], 45[C], 6[N],
TYR224CD15366[N], 35[C], 12[O],
TYR224CE290669[C], 1[F], 12[O], 8[N],
PHE291CG261[C], 1[O],
PHE291CD1463[O], 1[C],
MET292CG21614[C], 5[O], 2[F],
MET292CE1963[F], 1[O], 14[C], 1[N],
MET292SD1261[N], 2[F], 1[O], 8[C],
ASP295OD1176624[N], 1[B], 1[F], 19[O], 129[C], 1[S],
ASP295CG150618[O], 1[F], 1[S], 104[C], 1[B], 24[N],
ASP295OD2134613[O], 1[F], 1[S], 94[C], 1[B], 23[N],
VAL296CG272613[O], 49[C], 10[N],
VAL296CG1106616[N], 1[F], 18[O], 71[C],
GLN297CD125613[O], 1[F], 1[S], 90[C], 1[B], 18[N],
GLN297CG7861[B], 12[N], 56[C], 8[O], 1[F],
GLN297NE212361[F], 13[O], 88[C], 1[S], 18[N], 1[B],
GLN297OE112861[B], 23[N], 13[O], 1[F], 1[S], 89[C],
GLU298CD1961[B], 4[N], 8[O], 6[C],
GLU298CG1965[N], 7[C], 7[O],
GLU298OE22865[N], 1[B], 8[O], 14[C],
GLU298OE1961[N], 2[O], 6[C],
ARG301CZ161[B],
ASP349OD2461[N], 2[C], 1[F],
ASP349CG161[N],
ASP349OD1662[N], 4[C],
GLN351NE264644[C], 3[O], 1[F], 1[B], 14[N],
GLN351CD7861[B], 16[N], 2[O], 1[F], 57[C],
GLN351CG10161[B], 18[N], 13[O], 1[F], 1[S], 66[C],
GLN351OE16061[B], 11[N], 44[C], 2[O], 1[F],
ILE354CD1161[O],
ILE354CG1463[O], 1[N],
TYR367CE2161[C],
TYR367CE1261[C], 1[N],
TYR367CZ161[N],
GLU371CD161[C],
GLU371OE2161[C],
GLU371OE1161[C],
LYS391NZ361[N], 2[C],
LYS391CE161[C],
LYS391CD161[C],
GLN405NE24169[N], 7[O], 25[C],
GLN405CD68611[N], 1[B], 49[C], 7[O],
GLN405CG99615[N], 1[B], 12[O], 71[C],
GLN405OE168648[C], 7[O], 1[B], 12[N],
LEU406CG2165[N], 5[O], 11[C],
MET407CE8761[B], 17[N], 7[O], 1[F], 1[S], 59[C],
MET407SD9161[B], 19[N], 1[S], 61[C], 7[O], 1[F],
MET407CG9661[B], 18[N], 7[O], 1[F], 1[S], 67[C],
ARG408NE32626[C], 5[O], 1[F],
ARG408CD64649[C], 5[O], 1[F], 9[N],
ARG408CG86610[N], 1[S], 69[C], 5[O], 1[F],
ARG408CZ1761[F], 16[C],
PHE409CD2175622[N], 128[C], 1[S], 6[F], 18[O],
PHE409CD1153617[N], 16[O], 6[F], 1[S], 113[C],
PHE409CZ108610[N], 81[C], 11[O], 6[F],
PHE409CG179623[N], 18[O], 6[F], 1[S], 131[C],
PHE409CE214361[S], 105[C], 16[O], 6[F], 15[N],
PHE409CE1115611[N], 86[C], 12[O], 6[F],
MET410CE58642[C], 1[S], 3[O], 10[N], 1[B],
MET410SD6461[B], 11[N], 6[O], 1[S], 44[C],
MET410CG4766[N], 5[O], 1[S], 35[C],
ASN418OD11067[C], 1[S], 2[N],
ASN418CG1468[C], 1[S], 2[F], 1[O], 2[N],
ASN418ND22062[N], 14[C], 1[S], 2[F], 1[O],
LYS420CD7366[F], 6[O], 57[C], 4[N],
LYS420CE68654[C], 6[O], 6[F], 2[N],
LYS420NZ5662[N], 6[F], 48[C],
LYS420CG7663[N], 62[C], 6[F], 5[O],
ILE421CG11168[C], 2[O], 1[N],
ILE421CG2262[C],
ILE421CD1361[C], 1[S], 1[O],
ASN422CG666[C],
ASN422OD129626[C], 3[F],
ASN422ND2161[C],
LEU454CD1161[C],
LEU454CD2767[C],
VAL455CG1161[C],
HIS456CG9668[N], 6[O], 6[F], 76[C],
HIS456CE18268[N], 62[C], 6[F], 6[O],
HIS456ND19068[N], 6[O], 6[F], 70[C],
HIS456CD291671[C], 6[O], 6[F], 8[N],
HIS456NE28666[O], 6[F], 67[C], 7[N],
ASP459OD11364[F], 9[C],
ASP459CG14610[C], 4[F],
ASP459OD2463[C], 1[F],
ASN460CG18613[C], 5[F],
ASN460ND21166[C], 5[F],
ASN460OD120615[C], 5[F],
HIS461CE18567[N], 64[C], 5[F], 9[O],
HIS461CG6367[N], 46[C], 5[F], 5[O],
HIS461CD28169[O], 5[F], 60[C], 7[N],
HIS461ND166649[C], 5[F], 5[O], 7[N],
HIS461NE28867[N], 5[F], 10[O], 66[C],
TYR465CG5966[N], 6[O], 1[F], 46[C],
TYR465CZ10368[N], 83[C], 6[O], 6[F],
TYR465CE17064[F], 6[O], 52[C], 8[N],
TYR465CE2110686[C], 6[F], 10[O], 8[N],
TYR465CD28568[N], 67[C], 4[F], 6[O],
TYR465CD16066[N], 44[C], 4[F], 6[O],
ASN512ND214614[C],
ASN512CG2361[F], 22[C],
ASN512OD13762[N], 33[C], 2[F],
TYR514CD11366100[C], 2[F], 18[O], 16[N],
TYR514CZ112611[N], 87[C], 1[F], 13[O],
TYR514CE1124612[N], 95[C], 1[F], 16[O],
TYR514CE2116610[N], 91[C], 1[F], 14[O],
TYR514CG1346101[C], 1[F], 18[O], 14[N],
TYR514CD212761[F], 16[O], 95[C], 15[N],
MET515CG21618[C], 2[O], 1[N],
MET515SD3161[N], 7[O], 23[C],
Total = 114



Download csv file of statistical distribution of contacts