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 :C1_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 C1_S1
Complex: 2BO_C_6(4WXG) / Model_116(4WXG/C) = [6.0] Download1229.701.21MFANISISEFDPELAQAIASEDERQEAHIELIASENYCSPAVMEAQGSKLTNKYAEGYPGKRYYGGCEFVDVIEQMAIDRAKELFGADYANVQPHAGSQANSAVYLALLNPGDTVLGMSLAHGGHLTHGAKVSFSGKTYNAVQYGLNAETGEIDYEEVERLALEHKPRMIVAGFSAYSRVVDWQRFRDIADKVGAYLFVDMAHVAGLVAAGVYPNPVQIADVTTTTTHKTLRGPRSGLILAKANEEIEKKLQSAVFPGNQGGPLMHAIAAKAICFKVAMSDDFKAYQKQVVKNAQAMAEVFIARGYDVVSGGTDNHLFLLSLIKQDVTGKDADAWLGAAHITVNKNSVPNDPRSPFVTSGIRIGTPAVTTRGFGETEVRELAGWIADVIDSKGDEKVIADVKAKVEAVCAKFPVYAK
Complex: PLG_C_6(4WXF) / Model_76(4WXF/C) = [5.3] Download861.530.12MFANISISEFDPELAQAIASEDERQEAHIELIASENYCSPAVMEAQGSKLTNKYAEGYPGKRYYGGCEFVDVIEQMAIDRAKELFGADYANVQPHAGSQANSAVYLALLNPGDTVLGMSLAHGGHLTHGAKVSFSGKTYNAVQYGLNAETGEIDYEEVERLALEHKPRMIVAGFSAYSRVVDWQRFRDIADKVGAYLFVDMAHVAGLVAAGVYPNPVQIADVTTTTTHKTLRGPRSGLILAKANEEIEKKLQSAVFPGNQGGPLMHAIAAKAICFKVAMSDDFKAYQKQVVKNAQAMAEVFIARGYDVVSGGTDNHLFLLSLIKQDVTGKDADAWLGAAHITVNKNSVPNDPRSPFVTSGIRIGTPAVTTRGFGETEVRELAGWIADVIDSKGDEKVIADVKAKVEAVCAKFPVYAK
Complex: PLP_A_3(2W7K) / Model_58(2W7K/A) = [4.3] Download640.21-2.27MFANISISEFDPELAQAIASEDERQEAHIELIASENYCSPAVMEAQGSKLTNKYAEGYPGKRYYGGCEFVDVIEQMAIDRAKELFGADYANVQPHAGSQANSAVYLALLNPGDTVLGMSLAHGGHLTHGAKVSFSGKTYNAVQYGLNAETGEIDYEEVERLALEHKPRMIVAGFSAYSRVVDWQRFRDIADKVGAYLFVDMAHVAGLVAAGVYPNPVQIADVTTTTTHKTLRGPRSGLILAKANEEIEKKLQSAVFPGNQGGPLMHAIAAKAICFKVAMSDDFKAYQKQVVKNAQAMAEVFIARGYDVVSGGTDNHLFLLSLIKQDVTGKDADAWLGAAHITVNKNSVPNDPRSPFVTSGIRIGTPAVTTRGFGETEVRELAGWIADVIDSKGDEKVIADVKAKVEAVCAKFPVYAK
Consensus
[pKd Mean = 5.20]		-910
(s=243)		0
(s=1)		MFANISISEFDPELAQAIASEDERQEAHIELIASENYCSPAVMEAQGSKLTNKYAEGYPGKRYYGGCEFVDVIEQMAIDRAKELFGADYANVQPHAGSQANSAVYLALLNPGDTVLGMSLAHGGHLTHGAKVSFSGKTYNAVQYGLNAETGEIDYEEVERLALEHKPRMIVAGFSAYSRVVDWQRFRDIADKVGAYLFVDMAHVAGLVAAGVYPNPVQIADVTTTTTHKTLRGPRSGLILAKANEEIEKKLQSAVFPGNQGGPLMHAIAAKAICFKVAMSDDFKAYQKQVVKNAQAMAEVFIARGYDVVSGGTDNHLFLLSLIKQDVTGKDADAWLGAAHITVNKNSVPNDPRSPFVTSGIRIGTPAVTTRGFGETEVRELAGWIADVIDSKGDEKVIADVKAKVEAVCAKFPVYAK



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]
ILE32CG2232[O],
ALA33C232[O],
SER34CB1737[O], 2[N], 8[C],
SER34OG1234[O], 6[C], 2[N],
SER34CA634[O], 2[C],
SER34O131[O],
SER34N632[C], 4[O],
SER34C332[O], 1[C],
HIS95O333[O],
HIS95C333[O],
ALA96N636[O],
ALA96O1233[P], 9[O],
ALA96CB1833[P], 3[C], 12[O],
ALA96CA1533[P], 12[O],
ALA96C1633[P], 3[C], 10[O],
GLY97O2333[P], 8[O], 3[N], 9[C],
GLY97C26311[O], 3[N], 9[C], 3[P],
GLY97CA30312[C], 3[N], 12[O], 3[P],
GLY97N2433[P], 12[O], 9[C],
SER98CB23312[O], 8[C], 3[P],
SER98OG2433[P], 12[O], 9[C],
SER98N2739[C], 3[N], 12[O], 3[P],
SER98CA2233[P], 10[O], 9[C],
SER98C333[O],
GLN99OE1333[O],
GLN99N333[O],
ASN101CG633[C], 3[N],
ASN101OD1633[C], 3[N],
ASN101ND217314[C], 3[N],
GLY123O131[C],
HIS125CD24435[N], 30[C], 9[O],
HIS125CA1539[C], 2[N], 4[O],
HIS125CB3334[O], 5[N], 24[C],
HIS125ND13737[O], 25[C], 5[N],
HIS125CE14833[P], 13[O], 27[C], 5[N],
HIS125N535[C],
HIS125NE25235[N], 30[C], 14[O], 3[P],
HIS125CG3634[O], 5[N], 27[C],
LEU126N131[O],
LEU126CG131[O],
LEU126CB131[O],
LEU126CD1131[O],
THR127OG118315[C], 3[N],
THR127CB333[C],
THR127CG2931[O], 8[C],
HIS128NE21239[C], 3[N],
HIS128CD2833[N], 5[C],
HIS128CE11138[C], 3[N],
HIS128ND1832[N], 6[C],
GLY173C333[C],
GLY173CA232[C],
GLY173O333[C],
PHE174O1233[O], 9[C],
PHE174N333[C],
PHE174C1239[C], 3[O],
PHE174CA434[C],
SER175N836[C], 2[O],
SER175OG23316[C], 3[N], 4[O],
SER175CA1137[C], 1[N], 3[O],
SER175C333[O],
SER175O433[O], 1[C],
SER175CB1734[O], 12[C], 1[N],
ALA176CA831[N], 5[C], 2[O],
ALA176O332[O], 1[C],
ALA176CB1439[C], 1[N], 4[O],
ALA176C232[O],
ALA176N533[C], 2[O],
ASP200C734[C], 3[N],
ASP200OD121318[C], 3[N],
ASP200CB1239[C], 3[N],
ASP200OD22633[O], 3[N], 20[C],
ASP200CG18315[C], 3[N],
ASP200CA633[N], 3[C],
ASP200O933[N], 6[C],
MET201N333[C],
MET201C333[C],
ALA202N1133[N], 8[C],
ALA202CA1833[N], 12[C], 3[O],
ALA202CB3336[O], 24[C], 3[N],
ALA202C1433[O], 9[C], 2[N],
HIS203CG1635[O], 10[C], 1[N],
HIS203CE11637[O], 2[N], 7[C],
HIS203CA533[C], 2[O],
HIS203N1432[N], 9[C], 3[O],
HIS203CD23037[O], 3[N], 20[C],
HIS203NE23037[O], 2[N], 21[C],
HIS203ND1735[O], 2[C],
HIS203CB633[O], 3[C],
THR226CB2036[O], 10[C], 1[N], 3[P],
THR226OG11439[C], 1[N], 4[O],
THR226CA636[O],
THR226CG23933[N], 21[C], 12[O], 3[P],
THR226N433[C], 1[N],
HIS228CG333[O],
HIS228NE21933[P], 6[C], 10[O],
HIS228CE118312[O], 3[C], 3[P],
HIS228CD21032[P], 8[O],
HIS228ND11037[O], 3[P],
LYS229CE44310[O], 29[C], 5[N],
LYS229NZ51315[O], 5[N], 28[C], 3[P],
LYS229CD26318[C], 2[N], 6[O],
ARG235CB131[O],
ARG235C131[O],
ARG235CG131[O],
ARG235CD131[O],
SER236C333[O],
SER236N333[O],
SER236O333[O],
SER236CA333[O],
GLY237N232[O],
ASN344CG232[O],
ASN344ND2232[O],
ASN344OD1131[C],
ASN346ND2131[C],
ARG362NE734[O], 3[C],
ARG362CD232[O],
ARG362CZ1036[C], 4[O],
Total = 117



Download csv file of statistical distribution of contacts