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: F19_A_3(2CLO) / Model_63(2CLO/A) = [6.7] Download657.0237.86MSRLATRFEKLQSQQRKALVSYVMAGDPQPQVTVPLLHKMVAAGVDVIELGLPFSDPMADGPVIALAAERALAAGTNTLDALNMVKEFREQDQETPVVLMGYLNPVEVIGYEKFVSYAKQCGVDGLLLVDLPPEESKEFGAILKQHDMDQIFLLAPTSTDQRIQHVANQASGFIYYVSLKGVTGAATLDTSEAAARIEKIKGMTNVPVGVGFGISDAASAKAMGSVADAVIVGSAFVKSFATLAADEAVEQTVNKVKELRAALDELV
Complex: IPL_A_3(1QOP) / Model_88(1QOP/A) = [6.5] Download474.1337.73MSRLATRFEKLQSQQRKALVSYVMAGDPQPQVTVPLLHKMVAAGVDVIELGLPFSDPMADGPVIALAAERALAAGTNTLDALNMVKEFREQDQETPVVLMGYLNPVEVIGYEKFVSYAKQCGVDGLLLVDLPPEESKEFGAILKQHDMDQIFLLAPTSTDQRIQHVANQASGFIYYVSLKGVTGAATLDTSEAAARIEKIKGMTNVPVGVGFGISDAASAKAMGSVADAVIVGSAFVKSFATLAADEAVEQTVNKVKELRAALDELV
Complex: FIP_A_4(1A5S) / Model_83(1A5S/A) = [6.2] Download449.0539.64MSRLATRFEKLQSQQRKALVSYVMAGDPQPQVTVPLLHKMVAAGVDVIELGLPFSDPMADGPVIALAAERALAAGTNTLDALNMVKEFREQDQETPVVLMGYLNPVEVIGYEKFVSYAKQCGVDGLLLVDLPPEESKEFGAILKQHDMDQIFLLAPTSTDQRIQHVANQASGFIYYVSLKGVTGAATLDTSEAAARIEKIKGMTNVPVGVGFGISDAASAKAMGSVADAVIVGSAFVKSFATLAADEAVEQTVNKVKELRAALDELV
Complex: HE1_A_4(1C8V) / Model_81(1C8V/A) = [6.1] Download505.9843.11MSRLATRFEKLQSQQRKALVSYVMAGDPQPQVTVPLLHKMVAAGVDVIELGLPFSDPMADGPVIALAAERALAAGTNTLDALNMVKEFREQDQETPVVLMGYLNPVEVIGYEKFVSYAKQCGVDGLLLVDLPPEESKEFGAILKQHDMDQIFLLAPTSTDQRIQHVANQASGFIYYVSLKGVTGAATLDTSEAAARIEKIKGMTNVPVGVGFGISDAASAKAMGSVADAVIVGSAFVKSFATLAADEAVEQTVNKVKELRAALDELV
Complex: HF1_A_5(1C9D) / Model_80(1C9D/A) = [6.0] Download491.3541.21MSRLATRFEKLQSQQRKALVSYVMAGDPQPQVTVPLLHKMVAAGVDVIELGLPFSDPMADGPVIALAAERALAAGTNTLDALNMVKEFREQDQETPVVLMGYLNPVEVIGYEKFVSYAKQCGVDGLLLVDLPPEESKEFGAILKQHDMDQIFLLAPTSTDQRIQHVANQASGFIYYVSLKGVTGAATLDTSEAAARIEKIKGMTNVPVGVGFGISDAASAKAMGSVADAVIVGSAFVKSFATLAADEAVEQTVNKVKELRAALDELV
Consensus
[pKd Mean = 6.30]		-515
(s=73)		39
(s=2)		MSRLATRFEKLQSQQRKALVSYVMAGDPQPQVTVPLLHKMVAAGVDVIELGLPFSDPMADGPVIALAAERALAAGTNTLDALNMVKEFREQDQETPVVLMGYLNPVEVIGYEKFVSYAKQCGVDGLLLVDLPPEESKEFGAILKQHDMDQIFLLAPTSTDQRIQHVANQASGFIYYVSLKGVTGAATLDTSEAAARIEKIKGMTNVPVGVGFGISDAASAKAMGSVADAVIVGSAFVKSFATLAADEAVEQTVNKVKELRAALDELV



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]
VAL20CB2142[O],
VAL20C5144[O], 1[C],
VAL20CG110147[O], 3[C],
VAL20O631432[C], 2[N], 3[S], 26[O],
SER21C541433[C], 3[N], 5[S], 13[O],
SER21CA10142[O], 1[N], 7[C],
SER21O31149[O], 15[C], 5[S], 2[N],
TYR22CA1281446[O], 6[P], 63[C], 6[S], 7[N],
TYR22CZ1771434[O], 2[P], 11[N], 6[S], 124[C],
TYR22N1121443[O], 6[P], 4[N], 6[S], 53[C],
TYR22CD219914117[C], 10[N], 6[S], 55[O], 11[P],
TYR22O106144[S], 4[N], 52[C], 39[O], 7[P],
TYR22CE219914127[C], 6[S], 11[N], 1[F], 11[P], 43[O],
TYR22C961434[O], 6[S], 7[N], 49[C],
TYR22CE1166146[S], 10[N], 119[C], 2[P], 29[O],
TYR22CD1171143[P], 40[O], 10[N], 6[S], 112[C],
TYR22CB168146[S], 10[N], 89[C], 11[P], 52[O],
TYR22CG18514107[C], 10[N], 6[S], 51[O], 11[P],
VAL23CA16142[N], 11[C], 3[O],
VAL23C14149[C], 2[N], 3[O],
VAL23O30144[O], 5[N], 6[S], 15[C],
VAL23N59149[O], 39[C], 5[N], 6[S],
MET24CE13141[O], 5[N], 7[C],
MET24N5141[O], 4[C],
MET24SD341424[C], 2[S], 4[N], 4[O],
MET24CG7141[O], 3[N], 3[C],
ILE48C2142[O],
ILE48O2142[O],
GLU49CD1081481[C], 6[N], 6[S], 15[O],
GLU49OE185146[S], 5[N], 56[C], 17[O], 1[P],
GLU49N24146[S], 2[N], 7[C], 9[O],
GLU49CA43149[O], 26[C], 2[N], 6[S],
GLU49OE2114141[F], 18[O], 7[N], 6[S], 82[C],
GLU49CB961412[O], 6[S], 7[N], 71[C],
GLU49C431410[O], 2[N], 6[S], 25[C],
GLU49O531411[O], 33[C], 6[S], 3[N],
GLU49CG1271499[C], 9[N], 6[S], 13[O],
LEU50O17146[S], 2[N], 7[C], 2[O],
LEU50CA14143[O], 5[C], 5[S], 1[N],
LEU50N31146[S], 2[N], 14[C], 9[O],
LEU50C26146[S], 4[N], 11[C], 5[O],
GLY51C3141[C], 2[O],
GLY51CA381423[C], 6[N], 6[S], 3[O],
GLY51N32143[O], 5[N], 6[S], 18[C],
PRO57O311424[C], 5[N], 1[O], 1[F],
PRO57CB27141[O], 20[C], 6[N],
PRO57C18143[N], 14[C], 1[O],
PRO57CA14143[N], 10[C], 1[O],
MET58CA8145[C], 1[N], 2[F],
MET58O291423[C], 1[N], 3[F], 2[O],
MET58C38142[O], 3[F], 1[N], 32[C],
MET58N11141[N], 9[C], 1[F],
ALA59O18714128[C], 11[N], 6[S], 31[O], 3[P], 8[F],
ALA59CB1081489[C], 8[N], 3[O], 8[F],
ALA59C121148[N], 99[C], 8[F], 6[O],
ALA59CA104147[N], 86[C], 8[F], 3[O],
ALA59N71148[F], 3[O], 6[N], 54[C],
ASP60O26145[N], 18[C], 1[F], 2[O],
ASP60N106148[N], 86[C], 5[O], 7[F],
ASP60OD120914131[C], 6[S], 11[N], 7[F], 10[P], 44[O],
ASP60CG1751411[N], 6[S], 127[C], 5[F], 2[P], 24[O],
ASP60CA13514103[C], 10[N], 18[O], 4[F],
ASP60C70141[F], 12[O], 8[N], 49[C],
ASP60CB1271411[N], 1[S], 99[C], 1[F], 15[O],
ASP60OD214714114[C], 11[N], 6[S], 11[O], 5[F],
GLY61O26146[C], 4[N], 16[O],
GLY61C231416[O], 5[C], 2[N],
GLY61N1141435[O], 1[F], 11[P], 9[N], 58[C],
GLY61CA441424[O], 1[P], 4[N], 15[C],
PRO62CD3141[C], 2[O],
PRO62CA1141[O],
PRO62N3141[C], 2[O],
PRO62CG1141[O],
VAL63CA161415[O], 1[C],
VAL63O1141[O],
VAL63CG226142[C], 20[O], 4[P],
VAL63C19142[C], 17[O],
VAL63CB431411[P], 27[O], 5[C],
VAL63N141413[O], 1[C],
VAL63CG1391423[O], 11[P], 5[C],
ILE64O8142[O], 4[N], 2[C],
ILE64CA491425[C], 6[N], 18[O],
ILE64CG1188146[S], 11[N], 100[C], 11[P], 60[O],
ILE64CD120214113[C], 10[N], 6[S], 11[P], 62[O],
ILE64N481420[O], 7[P], 16[C], 5[N],
ILE64CG21361495[C], 11[N], 6[S], 23[O], 1[P],
ILE64CB1541411[P], 39[O], 90[C], 3[S], 11[N],
ILE64C15144[O], 5[N], 6[C],
ALA65N5142[N], 2[C], 1[O],
VAL98C2142[O],
VAL98CG19145[S], 4[O],
VAL98CB4144[O],
VAL98O7143[O], 4[S],
LEU99C24144[O], 6[S], 14[C],
LEU99O271417[C], 6[S], 4[O],
LEU99CA2142[O],
LEU99N2142[O],
MET100C101146[O], 6[S], 6[N], 83[C],
MET100CE17714129[C], 6[S], 11[N], 1[P], 4[F], 26[O],
MET100N78149[O], 6[S], 6[N], 57[C],
MET100CG1681417[O], 8[F], 127[C], 6[S], 10[N],
MET100CA121143[F], 12[O], 92[C], 6[S], 8[N],
MET100O701455[C], 6[N], 6[S], 3[O],
MET100SD1791424[O], 8[F], 1[P], 6[S], 11[N], 129[C],
MET100CB148146[S], 10[N], 113[C], 16[O], 3[F],
GLY101C291426[C], 1[N], 1[F], 1[O],
GLY101CA6141[N], 5[C],
GLY101O781464[C], 6[N], 5[F], 3[O],
GLY101N851470[C], 4[S], 6[N], 4[O], 1[F],
TYR102CD2471438[C], 6[N], 3[O],
TYR102N3143[C],
TYR102CG27142[O], 22[C], 3[N],
TYR102CD1431434[C], 3[N], 2[O], 4[F],
TYR102CB1141[C],
TYR102CA1141[C],
TYR102CE173146[F], 3[O], 58[C], 6[N],
TYR102CE287143[O], 3[F], 6[N], 75[C],
TYR102CZ99147[F], 3[O], 6[N], 83[C],
LEU127CD21301413[O], 8[F], 6[S], 6[N], 97[C],
LEU127CG1181413[O], 8[F], 6[S], 2[N], 89[C],
LEU127CB104146[S], 82[C], 11[O], 5[F],
LEU127CA471437[C], 2[S], 5[O], 3[F],
LEU127N8142[O], 6[C],
LEU127C60143[F], 4[O], 52[C], 1[S],
LEU127CD1127148[F], 12[O], 8[N], 6[S], 93[C],
LEU127O891476[C], 5[S], 3[F], 5[O],
LEU128C63148[F], 2[O], 53[C],
LEU128N36143[F], 2[O], 31[C],
LEU128O49142[O], 8[F], 39[C],
LEU128CD21141[F],
LEU128CB1141[F],
LEU128CA31145[F], 2[O], 24[C],
VAL129CA98148[F], 3[O], 6[N], 81[C],
VAL129O76142[O], 8[F], 65[C], 1[N],
VAL129CG1109144[O], 8[F], 6[N], 3[S], 88[C],
VAL129C821471[C], 1[N], 2[O], 8[F],
VAL129CG21471414[O], 8[F], 109[C], 6[S], 10[N],
VAL129CB115146[O], 8[F], 6[S], 6[N], 89[C],
VAL129N92144[N], 77[C], 3[O], 8[F],
ASP130N53141[N], 42[C], 8[F], 2[O],
ASP130CB9142[O], 3[F], 4[C],
ASP130OD14143[F], 1[O],
ASP130CA191411[C], 6[F], 2[O],
ASP130O1141[F],
ASP130C7141[O], 3[F], 3[C],
ASP130CG4141[O], 3[F],
LEU131O5142[C], 3[F],
LEU131C3143[F],
LEU131CA1141[F],
LEU131N9143[F], 1[O], 5[C],
PRO132N1141[F],
ILE151CB4144[C],
ILE151O4143[C], 1[F],
ILE151CG2161412[C], 2[F], 2[O],
ILE151C2141[C], 1[F],
PHE152C5142[C], 3[F],
PHE152O4142[C], 2[F],
PHE152CA2141[F], 1[C],
LEU153O5142[C], 3[F],
LEU153CD21151410[O], 8[F], 3[N], 4[S], 90[C],
LEU153CA30147[F], 2[O], 21[C],
LEU153CD1102142[N], 1[S], 84[C], 8[F], 7[O],
LEU153CB54148[F], 2[O], 44[C],
LEU153C8144[F], 4[C],
LEU153CG85146[O], 8[F], 70[C], 1[N],
LEU153N221415[C], 7[F],
LEU154N4142[C], 2[F],
PHE173CD11141[O],
PHE173CZ8147[O], 1[C],
PHE173CE19142[C], 1[S], 6[O],
TYR175CB61144[S], 43[C], 9[O], 5[F],
TYR175CE219714138[C], 6[S], 11[N], 30[O], 5[P], 7[F],
TYR175CD1158146[S], 5[N], 120[C], 7[F], 20[O],
TYR175CZ2281454[O], 7[F], 11[P], 139[C], 6[S], 11[N],
TYR175CE120114137[C], 6[S], 8[N], 7[P], 7[F], 36[O],
TYR175O9144[F], 5[C],
TYR175CA18142[F], 3[O], 13[C],
TYR175CD216214124[C], 6[N], 6[S], 21[O], 5[F],
TYR175CG1341415[O], 6[F], 104[C], 6[S], 3[N],
TYR175N1141[C],
TYR175C7144[C], 3[F],
TYR176N1141[C],
TYR176O6143[O], 3[C],
TYR176C3141[C], 2[O],
VAL177CB35146[F], 5[O], 24[C],
VAL177C11144[O], 7[C],
VAL177O2141[O], 1[C],
VAL177CG267148[F], 6[O], 53[C],
VAL177CG1421429[C], 1[N], 6[O], 6[F],
VAL177CA241415[C], 5[O], 4[F],
VAL177N10145[C], 2[O], 3[F],
SER178O13146[C], 7[O],
SER178CA7144[O], 3[C],
SER178C11145[O], 6[C],
SER178OG39145[C], 28[O], 6[P],
SER178N13145[O], 8[C],
SER178CB16143[C], 13[O],
LEU179C5143[C], 2[O],
LEU179CD125147[C], 4[P], 14[O],
LEU179O5142[O], 1[F], 2[C],
LEU179CD236149[C], 4[P], 23[O],
LEU179CG26143[P], 15[O], 8[C],
LEU179N11146[C], 5[O],
LEU179CB15146[C], 9[O],
LEU179CA12146[O], 6[C],
GLY181O31144[F], 1[O], 26[C],
GLY181C6143[C], 1[O], 2[F],
VAL182CA69141[N], 40[C], 20[O], 5[P], 3[F],
VAL182CB31141[F], 8[O], 22[C],
VAL182N14143[C], 2[F], 9[O],
VAL182CG22142[O],
VAL182O791437[C], 9[P], 33[O],
VAL182C113143[F], 9[P], 34[O], 3[N], 64[C],
VAL182CG1191417[C], 1[F], 1[O],
THR183CA1431483[C], 5[N], 6[S], 37[O], 3[F], 9[P],
THR183CB149146[S], 5[N], 85[C], 41[O], 9[P], 3[F],
THR183CG21521441[O], 9[P], 5[F], 5[N], 6[S], 86[C],
THR183O831436[C], 4[N], 34[O], 9[P],
THR183C1031455[C], 5[N], 34[O], 9[P],
THR183OG11441482[C], 6[S], 5[N], 40[O], 2[F], 9[P],
THR183N1391485[C], 1[S], 5[N], 4[F], 9[P], 35[O],
GLY184CA621420[C], 9[P], 33[O],
GLY184O561414[C], 9[P], 33[O],
GLY184C581416[C], 33[O], 9[P],
GLY184N831434[O], 9[P], 35[C], 5[N],
ALA185CA37147[P], 24[O], 6[C],
ALA185O271420[O], 7[P],
ALA185C281421[O], 7[P],
ALA185N431411[C], 25[O], 7[P],
ALA185CB36145[C], 24[O], 7[P],
ALA186N281421[O], 7[P],
ALA186CA7147[O],
ALA186C4144[O],
ALA186CB1141[O],
THR187N8148[O],
THR187CA5145[O],
THR187CB4144[O],
THR187OG16141[P], 5[O],
THR187O22146[P], 16[O],
THR187CG21141[O],
THR187C7147[O],
LEU188N2142[O],
LEU188O3143[O],
ASP189CG1141[O],
ASP189OD24141[C], 2[O], 1[P],
ASP189OD11141[O],
GLY209O2142[O],
VAL210CB1141[O],
VAL210C391419[C], 20[O],
VAL210CG21141[O],
VAL210CA2141[O], 1[C],
VAL210O561430[O], 26[C],
GLY211N1041447[C], 1[N], 1[S], 11[P], 44[O],
GLY211CA1691484[C], 5[N], 6[S], 2[F], 11[P], 61[O],
GLY211O152144[N], 2[S], 77[C], 55[O], 11[P], 3[F],
GLY211C173146[S], 5[N], 88[C], 11[P], 2[F], 61[O],
PHE212O961411[P], 50[O], 34[C], 1[N],
PHE212N187146[S], 5[N], 102[C], 61[O], 11[P], 2[F],
PHE212CZ20514114[C], 6[S], 9[N], 57[O], 8[F], 11[P],
PHE212C1191448[C], 4[N], 56[O], 11[P],
PHE212CG2171411[P], 8[F], 58[O], 6[S], 9[N], 125[C],
PHE212CA1771459[O], 11[P], 1[F], 5[N], 5[S], 96[C],
PHE212CB183145[N], 2[S], 102[C], 58[O], 11[P], 5[F],
PHE212CD12171410[N], 3[S], 126[C], 11[P], 8[F], 59[O],
PHE212CD2205148[F], 11[P], 56[O], 116[C], 8[N], 6[S],
PHE212CE22011454[O], 11[P], 8[F], 6[S], 9[N], 113[C],
PHE212CE12151410[N], 6[S], 122[C], 58[O], 11[P], 8[F],
GLY213C851424[C], 50[O], 11[P],
GLY213CA93141[N], 30[C], 51[O], 11[P],
GLY213O67148[C], 48[O], 11[P],
GLY213N1141411[P], 54[O], 45[C], 4[N],
ILE214C701446[O], 11[P], 13[C],
ILE214CG1651418[C], 11[P], 36[O],
ILE214CA751418[C], 11[P], 46[O],
ILE214CD1271425[O], 1[P], 1[C],
ILE214N90141[N], 28[C], 50[O], 11[P],
ILE214CB791422[C], 46[O], 11[P],
ILE214CG229141[C], 9[P], 19[O],
ILE214O811422[C], 48[O], 11[P],
SER215N44141[C], 11[P], 32[O],
SER215OG20142[P], 18[O],
SER215C6146[O],
SER215CB401429[O], 11[P],
SER215CA341424[O], 10[P],
MET223SD1141[O],
MET223CG1141[O],
VAL230CA1141[O],
VAL230C4142[O], 2[C],
VAL230CG26146[O],
VAL230CB1141[O],
VAL230O1141[O],
VAL230CG13142[O], 1[C],
ILE231CG1981428[O], 6[S], 4[N], 60[C],
ILE231CB1401411[P], 44[O], 5[N], 6[S], 74[C],
ILE231C1351462[O], 11[P], 5[N], 6[S], 51[C],
ILE231O1351411[P], 60[O], 53[C], 6[S], 5[N],
ILE231N591429[C], 30[O],
ILE231CD1110146[S], 4[N], 77[C], 23[O],
ILE231CG21821462[O], 11[P], 95[C], 6[S], 8[N],
ILE231CA106146[S], 4[N], 48[C], 37[O], 11[P],
VAL232C1391462[O], 11[P], 55[C], 6[S], 5[N],
VAL232O1331452[C], 4[N], 6[S], 11[P], 60[O],
VAL232CB971448[O], 11[P], 1[N], 37[C],
VAL232N1331461[O], 11[P], 4[N], 6[S], 51[C],
VAL232CA1301411[P], 59[O], 51[C], 4[S], 5[N],
VAL232CG2731444[O], 11[P], 18[C],
VAL232CG1851448[O], 11[P], 26[C],
GLY233O1231454[C], 5[N], 53[O], 11[P],
GLY233N1541465[C], 8[N], 6[S], 64[O], 11[P],
GLY233CA165146[S], 9[N], 75[C], 64[O], 11[P],
GLY233C1441411[P], 61[O], 8[N], 5[S], 59[C],
SER234N1401459[C], 8[N], 2[S], 60[O], 11[P],
SER234OG1411463[C], 9[N], 58[O], 11[P],
SER234CA123145[N], 53[C], 54[O], 11[P],
SER234CB1151446[C], 5[N], 11[P], 53[O],
SER234C94141[N], 30[C], 52[O], 11[P],
SER234O651411[P], 43[O], 11[C],
ALA235C391427[O], 10[P], 2[C],
ALA235O4144[O],
ALA235N92141[N], 29[C], 11[P], 51[O],
ALA235CA581442[O], 11[P], 5[C],
ALA235CB551411[P], 41[O], 3[C],
PHE236CD131147[P], 18[O], 6[C],
PHE236CZ1141[O],
PHE236N411411[P], 27[O], 3[C],
PHE236CE21141[O],
PHE236CG111411[O],
PHE236CE19149[O],
PHE236CA151415[O],
PHE236CB201420[O],
PHE236CD22142[O],
VAL237CG15141[C], 4[O],
VAL237CA4144[O],
VAL237CB21145[C], 16[O],
VAL237CG2631426[C], 3[N], 8[P], 26[O],
VAL237N261425[O], 1[C],
LYS238CE9141[P], 8[O],
LYS238NZ15142[P], 13[O],
LYS238CD1141[O],
Total = 339



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