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 :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: ANP_A_7(3FHT) / Model_50(3FHT/A) = [8.3] Download1098.6616.25MELSMSKTFAEFSLHETLQQALEGLGFTNPTPVQEQSIPAALEGKDLLVSSQTGSGKTAAFLLPTLHNLAGQDTFVPFKERMKAVTQPSILVLCPTRELAQQVSQDAIAFVRHMKGVRIAAIMGGMPFGKQIQQLKGAQVVVATPGRLLDLVNRRQLKLDKVDALIVDEADRMLDLGFSEDLEAISDLAVNRGQTLMFSATFADRIIRLAERMMNEPERIAIETGHSTNTDITQTLHWTDGFEHKKKLLTHWLADETLDQAVVFASTQEDTDMLAEELAEAGHSVVALHGAMPQTARNRRLRSIREGRAKILVATDVAARGLDVPTISHVINFGLPMKHEDYVHRIGRTGRAGRTGQAITLATYRERGKIRALEDYLEARLNVSEIEGLEASPPPARPRREGGRGGNGGRDGRRGGGFGGGRRFEGEGNFKRREGGRDDRPRRSFDDKPRGERPAFGGEDRPRREFNSDRPRREGGFEDRPKRSFGGEDRPRREFNSDRPRREGGFEDRPKRSFGGEDRPRREFNSDRPRREGGFNDKPRFDSNDDNRGNRVDYKPRRENGFGDRPQRSFGGEDRPRREGGFGDRPKRSFGGEDRPRRTVREEHFNQESRGERRRKFDR
Complex: ADP_A_3(3PEY) / Model_46(3PEY/A) = [8.1] Download1283.1215.32MELSMSKTFAEFSLHETLQQALEGLGFTNPTPVQEQSIPAALEGKDLLVSSQTGSGKTAAFLLPTLHNLAGQDTFVPFKERMKAVTQPSILVLCPTRELAQQVSQDAIAFVRHMKGVRIAAIMGGMPFGKQIQQLKGAQVVVATPGRLLDLVNRRQLKLDKVDALIVDEADRMLDLGFSEDLEAISDLAVNRGQTLMFSATFADRIIRLAERMMNEPERIAIETGHSTNTDITQTLHWTDGFEHKKKLLTHWLADETLDQAVVFASTQEDTDMLAEELAEAGHSVVALHGAMPQTARNRRLRSIREGRAKILVATDVAARGLDVPTISHVINFGLPMKHEDYVHRIGRTGRAGRTGQAITLATYRERGKIRALEDYLEARLNVSEIEGLEASPPPARPRREGGRGGNGGRDGRRGGGFGGGRRFEGEGNFKRREGGRDDRPRRSFDDKPRGERPAFGGEDRPRREFNSDRPRREGGFEDRPKRSFGGEDRPRREFNSDRPRREGGFEDRPKRSFGGEDRPRREFNSDRPRREGGFNDKPRFDSNDDNRGNRVDYKPRRENGFGDRPQRSFGGEDRPRREGGFGDRPKRSFGGEDRPRRTVREEHFNQESRGERRRKFDR
Complex: 8OX_B_6(3MWL) / Model_63(3MWL/B) = [5.2] Download757.8126.71MELSMSKTFAEFSLHETLQQALEGLGFTNPTPVQEQSIPAALEGKDLLVSSQTGSGKTAAFLLPTLHNLAGQDTFVPFKERMKAVTQPSILVLCPTRELAQQVSQDAIAFVRHMKGVRIAAIMGGMPFGKQIQQLKGAQVVVATPGRLLDLVNRRQLKLDKVDALIVDEADRMLDLGFSEDLEAISDLAVNRGQTLMFSATFADRIIRLAERMMNEPERIAIETGHSTNTDITQTLHWTDGFEHKKKLLTHWLADETLDQAVVFASTQEDTDMLAEELAEAGHSVVALHGAMPQTARNRRLRSIREGRAKILVATDVAARGLDVPTISHVINFGLPMKHEDYVHRIGRTGRAGRTGQAITLATYRERGKIRALEDYLEARLNVSEIEGLEASPPPARPRREGGRGGNGGRDGRRGGGFGGGRRFEGEGNFKRREGGRDDRPRRSFDDKPRGERPAFGGEDRPRREFNSDRPRREGGFEDRPKRSFGGEDRPRREFNSDRPRREGGFEDRPKRSFGGEDRPRREFNSDRPRREGGFNDKPRFDSNDDNRGNRVDYKPRRENGFGDRPQRSFGGEDRPRREGGFGDRPKRSFGGEDRPRRTVREEHFNQESRGERRRKFDR
Complex: AMP_A_2(5GJU) / Model_54(5GJU/A) = [4.4] Download1060.9934.95MELSMSKTFAEFSLHETLQQALEGLGFTNPTPVQEQSIPAALEGKDLLVSSQTGSGKTAAFLLPTLHNLAGQDTFVPFKERMKAVTQPSILVLCPTRELAQQVSQDAIAFVRHMKGVRIAAIMGGMPFGKQIQQLKGAQVVVATPGRLLDLVNRRQLKLDKVDALIVDEADRMLDLGFSEDLEAISDLAVNRGQTLMFSATFADRIIRLAERMMNEPERIAIETGHSTNTDITQTLHWTDGFEHKKKLLTHWLADETLDQAVVFASTQEDTDMLAEELAEAGHSVVALHGAMPQTARNRRLRSIREGRAKILVATDVAARGLDVPTISHVINFGLPMKHEDYVHRIGRTGRAGRTGQAITLATYRERGKIRALEDYLEARLNVSEIEGLEASPPPARPRREGGRGGNGGRDGRRGGGFGGGRRFEGEGNFKRREGGRDDRPRRSFDDKPRGERPAFGGEDRPRREFNSDRPRREGGFEDRPKRSFGGEDRPRREFNSDRPRREGGFEDRPKRSFGGEDRPRREFNSDRPRREGGFNDKPRFDSNDDNRGNRVDYKPRRENGFGDRPQRSFGGEDRPRREGGFGDRPKRSFGGEDRPRRTVREEHFNQESRGERRRKFDR
Complex: 8OD_A_5(3NBF) / Model_62(3NBF/A) = [4.1] Download1120.1940.43MELSMSKTFAEFSLHETLQQALEGLGFTNPTPVQEQSIPAALEGKDLLVSSQTGSGKTAAFLLPTLHNLAGQDTFVPFKERMKAVTQPSILVLCPTRELAQQVSQDAIAFVRHMKGVRIAAIMGGMPFGKQIQQLKGAQVVVATPGRLLDLVNRRQLKLDKVDALIVDEADRMLDLGFSEDLEAISDLAVNRGQTLMFSATFADRIIRLAERMMNEPERIAIETGHSTNTDITQTLHWTDGFEHKKKLLTHWLADETLDQAVVFASTQEDTDMLAEELAEAGHSVVALHGAMPQTARNRRLRSIREGRAKILVATDVAARGLDVPTISHVINFGLPMKHEDYVHRIGRTGRAGRTGQAITLATYRERGKIRALEDYLEARLNVSEIEGLEASPPPARPRREGGRGGNGGRDGRRGGGFGGGRRFEGEGNFKRREGGRDDRPRRSFDDKPRGERPAFGGEDRPRREFNSDRPRREGGFEDRPKRSFGGEDRPRREFNSDRPRREGGFEDRPKRSFGGEDRPRREFNSDRPRREGGFNDKPRFDSNDDNRGNRVDYKPRRENGFGDRPQRSFGGEDRPRREGGFGDRPKRSFGGEDRPRRTVREEHFNQESRGERRRKFDR
Consensus
[pKd Mean = 6.02]		-1064
(s=170)		26
(s=9)		MELSMSKTFAEFSLHETLQQALEGLGFTNPTPVQEQSIPAALEGKDLLVSSQTGSGKTAAFLLPTLHNLAGQDTFVPFKERMKAVTQPSILVLCPTRELAQQVSQDAIAFVRHMKGVRIAAIMGGMPFGKQIQQLKGAQVVVATPGRLLDLVNRRQLKLDKVDALIVDEADRMLDLGFSEDLEAISDLAVNRGQTLMFSATFADRIIRLAERMMNEPERIAIETGHSTNTDITQTLHWTDGFEHKKKLLTHWLADETLDQAVVFASTQEDTDMLAEELAEAGHSVVALHGAMPQTARNRRLRSIREGRAKILVATDVAARGLDVPTISHVINFGLPMKHEDYVHRIGRTGRAGRTGQAITLATYRERGKIRALEDYLEARLNVSEIEGLEASPPPARPRREGGRGGNGGRDGRRGGGFGGGRRFEGEGNFKRREGGRDDRPRRSFDDKPRGERPAFGGEDRPRREFNSDRPRREGGFEDRPKRSFGGEDRPRREFNSDRPRREGGFEDRPKRSFGGEDRPRREFNSDRPRREGGFNDKPRFDSNDDNRGNRVDYKPRRENGFGDRPQRSFGGEDRPRREGGFGDRPKRSFGGEDRPRRTVREEHFNQESRGERRRKFDR



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]
LEU3CG361[N], 2[C],
LEU3C261[N], 1[C],
LEU3CA362[N], 1[C],
LEU3CD21265[N], 6[C], 1[O],
LEU3CB563[C], 2[N],
LEU3CD1563[C], 2[N],
LEU3O562[N], 3[C],
MET5CB161[N],
PHE9CB666[N],
PHE9CE140618[N], 22[C],
PHE9CD126611[C], 15[N],
PHE9CZ63630[C], 3[O], 30[N],
PHE9CE258628[N], 30[C],
PHE9CG2068[C], 12[N],
PHE9N262[N],
PHE9CD237618[N], 19[C],
PHE12CE2262[N],
LEU22CD228614[C], 14[N],
LEU22CG461[C], 3[N],
LEU22O1767[N], 10[C],
LEU22CB461[C], 3[N],
LEU22CD1461[C], 3[N],
LEU25CD2463[O], 1[C],
LEU25CG461[C], 3[O],
LEU25CD11663[O], 10[C], 3[N],
LEU25CA563[O], 1[C], 1[N],
LEU25O42617[N], 22[C], 3[O],
LEU25C2163[O], 10[C], 8[N],
LEU25CB29616[C], 3[O], 10[N],
GLY26O48622[N], 1[O], 25[C],
GLY26N1366[N], 1[O], 6[C],
GLY26CA21612[C], 9[N],
GLY26C4162[O], 18[C], 21[N],
PHE27CD299618[O], 51[C], 30[N],
PHE27CE198630[N], 18[O], 50[C],
PHE27CD18369[O], 44[C], 30[N],
PHE27CE2113656[C], 25[O], 30[N], 2[P],
PHE27N56624[N], 3[O], 29[C],
PHE27CG86611[O], 45[C], 30[N],
PHE27CA63630[N], 30[C], 3[O],
PHE27CZ11463[P], 30[N], 57[C], 24[O],
PHE27C48623[N], 25[C],
PHE27O34618[C], 16[N],
PHE27CB69630[N], 3[O], 36[C],
THR28OG128613[C], 15[N],
THR28CA30615[C], 15[N],
THR28CG2963[C], 6[N],
THR28O21612[N], 9[C],
THR28CB23615[N], 8[C],
THR28N45624[C], 21[N],
THR28C30616[C], 14[N],
ASN29CG21612[N], 9[C],
ASN29CA33615[N], 18[C],
ASN29CB27615[C], 12[N],
ASN29OD11668[N], 8[C],
ASN29ND214612[N], 2[C],
ASN29O60630[C], 30[N],
ASN29N44624[C], 20[N],
ASN29C48624[C], 24[N],
PRO30N40621[C], 19[N],
PRO30CD20612[N], 8[C],
PRO30CA51621[N], 30[C],
PRO30C53623[N], 30[C],
PRO30O36618[C], 18[N],
PRO30CB30618[N], 12[C],
PRO30CG1569[N], 6[C],
THR31CA63629[N], 4[O], 30[C],
THR31CB77614[O], 32[C], 1[P], 30[N],
THR31C29612[C], 17[N],
THR31N64630[N], 4[O], 30[C],
THR31CG211464[P], 30[N], 56[C], 24[O],
THR31O24612[N], 12[C],
THR31OG181631[C], 18[O], 30[N], 2[P],
PRO32CD761[O], 6[N],
PRO32N666[N],
VAL33CG1363[O],
VAL33CB363[O],
VAL33CG2363[O],
GLN34CG54624[C], 6[O], 24[N],
GLN34CB38615[N], 3[O], 20[C],
GLN34C363[N],
GLN34OE175630[N], 9[O], 36[C],
GLN34NE212265[P], 30[N], 58[C], 29[O],
GLN34CA15612[N], 3[C],
GLN34N12612[N],
GLN34CD88615[O], 42[C], 1[P], 30[N],
GLU35N363[N],
ILE38CD1363[N],
SER51O15611[O], 1[N], 3[P],
SER51CA762[P], 1[N], 4[O],
SER51CB1067[O], 1[N], 2[P],
SER51OG1066[O], 3[P], 1[N],
SER51C1161[N], 3[P], 7[O],
SER51N363[O],
GLN52CA1267[O], 4[P], 1[N],
GLN52CG262[O],
GLN52O3467[P], 1[N], 3[C], 23[O],
GLN52N1061[N], 4[P], 5[O],
GLN52OE1262[O],
GLN52C2261[N], 4[P], 16[O], 1[C],
GLN52CB761[N], 6[O],
GLN52CD262[O],
GLN52NE2161[O],
THR53O45627[O], 8[C], 9[P], 1[N],
THR53CG23361[N], 6[P], 20[O], 6[C],
THR53CB2261[N], 4[P], 14[O], 3[C],
THR53OG12164[P], 1[N], 2[C], 14[O],
THR53CA3165[C], 19[O], 1[N], 6[P],
THR53C44627[O], 9[C], 7[P], 1[N],
THR53N20614[O], 1[C], 1[N], 4[P],
GLY54O12169[P], 14[N], 47[C], 51[O],
GLY54C10267[N], 9[P], 47[O], 39[C],
GLY54N62617[C], 34[O], 2[N], 9[P],
GLY54CA83641[O], 28[C], 9[P], 5[N],
SER55CA105611[N], 9[P], 44[O], 41[C],
SER55OG5369[P], 3[N], 10[C], 31[O],
SER55O126652[C], 44[O], 22[N], 8[P],
SER55N9167[N], 9[P], 44[O], 31[C],
SER55C127622[N], 9[P], 44[O], 52[C],
SER55CB6469[P], 3[N], 17[C], 35[O],
GLY56C138647[O], 57[C], 9[P], 25[N],
GLY56N147657[C], 53[O], 28[N], 9[P],
GLY56O128625[N], 8[P], 38[O], 57[C],
GLY56CA15169[P], 31[N], 60[C], 51[O],
LYS57CA82630[O], 33[C], 6[P], 13[N],
LYS57C84613[N], 6[P], 32[O], 33[C],
LYS57NZ42624[O], 11[C], 6[P], 1[N],
LYS57O56611[N], 5[P], 22[O], 18[C],
LYS57CB56616[C], 27[O], 7[N], 6[P],
LYS57CG51613[C], 27[O], 6[P], 5[N],
LYS57CD3766[P], 3[N], 7[C], 21[O],
LYS57CE3561[N], 6[P], 25[O], 3[C],
LYS57N12369[P], 22[N], 50[C], 42[O],
THR58CB108619[N], 6[P], 38[O], 45[C],
THR58O3664[P], 6[N], 11[C], 15[O],
THR58N10466[P], 21[N], 42[C], 35[O],
THR58CA8866[P], 13[N], 39[C], 30[O],
THR58C70625[O], 27[C], 5[P], 13[N],
THR58OG110269[N], 6[P], 44[O], 43[C],
THR58CG27665[P], 6[N], 33[C], 32[O],
ALA59CB91617[O], 41[C], 3[P], 30[N],
ALA59CA72617[O], 31[C], 3[P], 21[N],
ALA59N101621[N], 5[P], 32[O], 43[C],
ALA59O1966[O], 4[C], 9[N],
ALA59C29613[C], 6[O], 1[P], 9[N],
ALA60CB1167[O], 4[N],
ALA60N3663[P], 9[N], 13[C], 11[O],
ALA60CA1166[O], 5[N],
PHE61CG363[O],
PHE61CD212610[O], 2[P],
PHE61CE1565[O],
PHE61CZ1269[O], 3[P],
PHE61CE218613[O], 5[P],
PHE61N363[O],
LEU62CB363[O],
LEU62CG1063[C], 6[O], 1[N],
LEU62CD12766[N], 10[O], 11[C],
LEU63CD1565[N],
LEU99CG464[O],
LEU99CD117612[O], 2[C], 3[P],
LEU99CA161[O],
LEU99O262[O],
LEU99CD21061[P], 7[O], 2[C],
GLN102CA862[C], 6[O],
GLN102NE268634[O], 25[C], 6[P], 3[N],
GLN102CG37616[O], 18[C], 3[P],
GLN102CD51622[C], 26[O], 3[P],
GLN102CB1669[O], 7[C],
GLN102C1367[O], 6[C],
GLN102OE138617[O], 17[C], 4[P],
GLN102N262[O],
GLN102O1367[O], 6[C],
VAL103CG22361[P], 16[O], 6[C],
VAL103CB464[O],
VAL103O161[O],
VAL103C161[O],
VAL103CA1066[O], 4[C],
VAL103N1066[O], 4[C],
GLN105CD161[O],
GLN105OE1161[O],
GLN105C161[O],
ASP106O161[O],
ASP106CB45619[C], 19[O], 5[N], 2[P],
ASP106OD168627[O], 30[C], 3[P], 8[N],
ASP106OD293636[O], 42[C], 3[P], 12[N],
ASP106CA964[C], 5[O],
ASP106N563[O], 2[C],
ASP106C262[O],
ASP106CG70610[N], 3[P], 27[O], 30[C],
PHE110CD1363[O],
PHE110CE268635[C], 10[O], 23[N],
PHE110CE143625[C], 5[O], 13[N],
PHE110CZ79624[N], 14[O], 41[C],
PHE110CD22468[N], 5[O], 11[C],
ASP168CB363[O],
ASP168OD122617[O], 1[N], 4[P],
ASP168CG1563[P], 1[N], 11[O],
ASP168CA262[O],
ASP168OD22566[P], 1[N], 18[O],
ASP168C161[O],
GLU169N561[P], 4[O],
GLU169CD1066[O], 1[N], 3[P],
GLU169OE22264[P], 1[N], 17[O],
GLU169CA361[P], 2[O],
GLU169CB361[P], 2[O],
GLU169CG665[O], 1[P],
GLU169OE11063[P], 1[N], 6[O],
PHE198CD2664[O], 2[P],
PHE198CE2363[O],
PHE198CB862[P], 6[O],
PHE198O561[P], 4[O],
PHE198CG464[O],
PHE198C464[O],
SER199OG361[P], 2[O],
SER199O765[O], 1[N], 1[P],
SER199CB361[P], 2[O],
SER199CA1167[O], 3[P], 1[N],
SER199N761[P], 6[O],
SER199C1268[O], 1[N], 3[P],
ALA200N1263[P], 1[N], 8[O],
ALA200C261[O], 1[P],
ALA200CA1268[O], 3[P], 1[N],
ALA200CB1263[P], 1[N], 8[O],
ALA200O161[O],
THR201N161[O],
THR201CG2161[O],
THR201OG1161[O],
ALA319C261[O], 1[P],
ALA319O463[O], 1[P],
ARG320CB461[P], 3[O],
ARG320N361[P], 2[O],
ARG320CG463[O], 1[P],
ARG320C861[P], 1[N], 6[O],
ARG320O463[O], 1[P],
ARG320CD262[O],
ARG320CA461[P], 3[O],
GLY321CA2065[P], 1[N], 14[O],
GLY321O2861[N], 5[P], 16[O], 6[C],
GLY321N14610[O], 3[P], 1[N],
GLY321C21614[O], 1[C], 5[P], 1[N],
LEU322CA765[O], 1[N], 1[P],
LEU322O18610[O], 2[C], 5[P], 1[N],
LEU322N15610[O], 1[N], 4[P],
LEU322C1761[N], 4[P], 10[O], 2[C],
LEU322CB262[O],
ASP323O1667[O], 8[C], 1[P],
ASP323CA31617[O], 8[C], 5[P], 1[N],
ASP323CB3561[N], 5[P], 19[O], 10[C],
ASP323N2366[C], 13[O], 1[N], 3[P],
ASP323OD23664[P], 3[N], 13[C], 16[O],
ASP323CG39612[C], 19[O], 3[N], 5[P],
ASP323C1667[O], 7[C], 2[P],
ASP323OD14265[P], 3[N], 13[C], 21[O],
VAL324CA362[O], 1[C],
VAL324C361[C], 2[O],
VAL324O262[O],
VAL324N1066[C], 4[O],
PRO325CG1064[O], 6[C],
PRO325N662[O], 4[C],
PRO325CB662[O], 4[C],
PRO325C262[O],
PRO325CA664[C], 2[O],
PRO325CD963[O], 6[C],
VAL343C262[O],
VAL343O361[P], 2[O],
VAL343CG1161[O],
HIS344CA463[O], 1[P],
HIS344CD2563[O], 1[N], 1[P],
HIS344O461[P], 3[O],
HIS344NE2563[O], 1[P], 1[N],
HIS344ND1561[P], 4[O],
HIS344CB461[P], 3[O],
HIS344CG563[O], 1[P], 1[N],
HIS344C362[O], 1[P],
HIS344CE1561[P], 4[O],
HIS344N262[O],
ARG345N161[O],
GLY347CA563[O], 1[N], 1[P],
GLY347N161[O],
GLY347C661[P], 1[N], 4[O],
GLY347O1367[O], 2[C], 3[P], 1[N],
ARG348CG161[O],
ARG348NE664[O], 1[P], 1[N],
ARG348O161[O],
ARG348CA261[O], 1[P],
ARG348CZ1463[P], 1[N], 10[O],
ARG348N462[O], 1[P], 1[N],
ARG348CD463[O], 1[P],
ARG348C161[O],
ARG348CB161[O],
THR349N161[O],
THR349O161[O],
GLY350C161[C],
GLY350O161[C],
ARG351CZ3665[P], 1[N], 10[C], 20[O],
ARG351C2362[P], 3[N], 10[C], 8[O],
ARG351CG2367[C], 12[O], 1[N], 3[P],
ARG351N664[C], 2[O],
ARG351O2066[O], 10[C], 4[N],
ARG351NE3665[P], 1[N], 10[C], 20[O],
ARG351CD2665[P], 1[N], 6[C], 14[O],
ARG351CA2362[P], 1[N], 8[C], 12[O],
ARG351CB2764[P], 1[N], 10[C], 12[O],
ALA352O2664[O], 16[C], 6[N],
ALA352CB44620[C], 12[O], 10[N], 2[P],
ALA352N35614[C], 12[O], 5[N], 4[P],
ALA352CA3962[P], 8[N], 20[C], 9[O],
ALA352C2666[O], 15[C], 5[N],
GLY353N762[O], 4[C], 1[N],
ARG354NE763[O], 4[C],
ARG354CZ1562[N], 5[O], 8[C],
ARG354CD161[O],
Total = 312



Download csv file of statistical distribution of contacts