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 :C3_S1
Best Complexes choosen after comparative docking [pKd > 3] : 4 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)		Hydrophobicity
Score(FPocket)		Contacts Ligand/Receptor [<4A] in Site C3_S1
Complex: NAI_A_3(5KVV) / Model_14(5KVV/A) = [11.0] Download1633.0321.33MKQPVRVAVTGAAGQIGYSLLFRIASGEMLGKDQPVILQLLEVPVEKAQQALKGVMMELDDCAFPLLAGMIGTDDPKVAFKDADYALLVGSRPRGPGMERADLLKVNGEIFIGQGQALNEVASRDVKVLVVGNPANTNAYIAMKSAPDLPAKNFTAMLRLDHNRALTQVAQKAGVVVADIEKLTVWGNHSPTMYADYRFATANGESLKDKINDPAWNKDVFLPTVGKRGAAIIEARGLSSAASAANAAIDHMRDWALGTNGKWVTMGVPSDGSYGIPEGVMFGFPVTTENGEYKIVQGLEIDEFSRERINFTLNELEEERAAIADMVK
Complex: NDP_F_6(1Y7T) / Model_26(1Y7T/B) = [9.4] Download1938.8323.73MKQPVRVAVTGAAGQIGYSLLFRIASGEMLGKDQPVILQLLEVPVEKAQQALKGVMMELDDCAFPLLAGMIGTDDPKVAFKDADYALLVGSRPRGPGMERADLLKVNGEIFIGQGQALNEVASRDVKVLVVGNPANTNAYIAMKSAPDLPAKNFTAMLRLDHNRALTQVAQKAGVVVADIEKLTVWGNHSPTMYADYRFATANGESLKDKINDPAWNKDVFLPTVGKRGAAIIEARGLSSAASAANAAIDHMRDWALGTNGKWVTMGVPSDGSYGIPEGVMFGFPVTTENGEYKIVQGLEIDEFSRERINFTLNELEEERAAIADMVK
Complex: NAD_D_4(1B8U) / Model_2(1B8U/A) = [9.2] Download2269.5126.35MKQPVRVAVTGAAGQIGYSLLFRIASGEMLGKDQPVILQLLEVPVEKAQQALKGVMMELDDCAFPLLAGMIGTDDPKVAFKDADYALLVGSRPRGPGMERADLLKVNGEIFIGQGQALNEVASRDVKVLVVGNPANTNAYIAMKSAPDLPAKNFTAMLRLDHNRALTQVAQKAGVVVADIEKLTVWGNHSPTMYADYRFATANGESLKDKINDPAWNKDVFLPTVGKRGAAIIEARGLSSAASAANAAIDHMRDWALGTNGKWVTMGVPSDGSYGIPEGVMFGFPVTTENGEYKIVQGLEIDEFSRERINFTLNELEEERAAIADMVK
Complex: NAP_C_3(2CVQ) / Model_9(2CVQ/A) = [7.0] Download2172.2519.47MKQPVRVAVTGAAGQIGYSLLFRIASGEMLGKDQPVILQLLEVPVEKAQQALKGVMMELDDCAFPLLAGMIGTDDPKVAFKDADYALLVGSRPRGPGMERADLLKVNGEIFIGQGQALNEVASRDVKVLVVGNPANTNAYIAMKSAPDLPAKNFTAMLRLDHNRALTQVAQKAGVVVADIEKLTVWGNHSPTMYADYRFATANGESLKDKINDPAWNKDVFLPTVGKRGAAIIEARGLSSAASAANAAIDHMRDWALGTNGKWVTMGVPSDGSYGIPEGVMFGFPVTTENGEYKIVQGLEIDEFSRERINFTLNELEEERAAIADMVK
Consensus
[pKd Mean = 9.15]		-2003
(s=245)		22
(s=2)		MKQPVRVAVTGAAGQIGYSLLFRIASGEMLGKDQPVILQLLEVPVEKAQQALKGVMMELDDCAFPLLAGMIGTDDPKVAFKDADYALLVGSRPRGPGMERADLLKVNGEIFIGQGQALNEVASRDVKVLVVGNPANTNAYIAMKSAPDLPAKNFTAMLRLDHNRALTQVAQKAGVVVADIEKLTVWGNHSPTMYADYRFATANGESLKDKINDPAWNKDVFLPTVGKRGAAIIEARGLSSAASAANAAIDHMRDWALGTNGKWVTMGVPSDGSYGIPEGVMFGFPVTTENGEYKIVQGLEIDEFSRERINFTLNELEEERAAIADMVK



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]
VAL9CA141[N],
VAL9C941[O], 4[C], 4[N],
VAL9O1044[N], 5[C], 1[O],
THR10O68417[O], 43[C], 8[N],
THR10CB4045[O], 23[C], 12[N],
THR10C68440[C], 17[O], 11[N],
THR10CA39424[C], 5[O], 10[N],
THR10N1845[N], 5[O], 8[C],
THR10CG233412[N], 3[O], 18[C],
THR10OG139411[N], 5[O], 23[C],
GLY11O9346[N], 39[O], 8[P], 40[C],
GLY11C92410[N], 8[P], 34[O], 40[C],
GLY11N70412[N], 40[C], 18[O],
GLY11CA99412[N], 44[C], 8[P], 35[O],
ALA12C4644[N], 20[O], 22[C],
ALA12O27413[C], 14[O],
ALA12CA5146[N], 18[O], 27[C],
ALA12CB2248[O], 11[C], 3[N],
ALA12N63434[C], 21[O], 8[N],
ALA13O58420[C], 6[P], 32[O],
ALA13CA51421[C], 4[P], 23[O], 3[N],
ALA13C6248[P], 32[O], 20[C], 2[N],
ALA13CB4644[N], 20[O], 1[P], 21[C],
ALA13N5846[N], 23[O], 4[P], 25[C],
GLY14O60416[C], 36[O], 8[P],
GLY14C71439[O], 8[P], 24[C],
GLY14N8045[N], 27[C], 40[O], 8[P],
GLY14CA7643[N], 25[C], 40[O], 8[P],
GLN15O4144[N], 24[O], 8[P], 5[C],
GLN15N75429[C], 36[O], 8[P], 2[N],
GLN15CD5144[N], 30[O], 8[P], 9[C],
GLN15C6144[N], 31[O], 8[P], 18[C],
GLN15CB6344[N], 19[C], 8[P], 32[O],
GLN15CG58415[C], 8[P], 31[O], 4[N],
GLN15CA62433[O], 8[P], 17[C], 4[N],
GLN15NE258416[C], 8[P], 30[O], 4[N],
GLN15OE14744[N], 28[O], 8[P], 7[C],
ILE16CB9448[P], 28[O], 46[C], 12[N],
ILE16N8547[N], 8[P], 35[O], 35[C],
ILE16C4742[N], 9[C], 28[O], 8[P],
ILE16CG280424[O], 4[P], 39[C], 13[N],
ILE16CG1107445[C], 8[P], 41[O], 13[N],
ILE16CD1110414[N], 45[C], 41[O], 10[P],
ILE16CA72427[C], 8[P], 28[O], 9[N],
ILE16O1444[P], 10[O],
GLY17O141[O],
GLY17N53414[C], 8[P], 31[O],
GLY17C444[O],
GLY17CA2644[P], 16[O], 6[C],
TYR18CB848[O],
TYR18N1041[P], 9[O],
TYR18CA444[O],
SER19N343[O],
LEU40CA141[N],
LEU40C743[C], 4[N],
LEU40O442[N], 2[C],
LEU41CA2348[N], 14[C], 1[O],
LEU41N1441[O], 8[C], 5[N],
LEU41CD12047[N], 12[C], 1[O],
LEU41CB23410[N], 12[C], 1[O],
LEU41O57412[N], 32[C], 13[O],
LEU41CD226412[N], 13[C], 1[O],
LEU41CG27412[N], 1[O], 14[C],
LEU41C50412[N], 13[O], 25[C],
GLU42N51412[N], 13[O], 26[C],
GLU42OE167412[N], 36[C], 18[O], 1[P],
GLU42CD67436[C], 2[P], 18[O], 11[N],
GLU42CA57412[N], 32[C], 13[O],
GLU42O43412[N], 24[C], 7[O],
GLU42CB56413[O], 32[C], 11[N],
GLU42CG63417[O], 36[C], 10[N],
GLU42OE282436[C], 32[O], 4[P], 10[N],
GLU42C57432[C], 13[O], 12[N],
VAL43CA55430[C], 13[O], 12[N],
VAL43N57412[N], 13[O], 32[C],
VAL43O47410[O], 26[C], 11[N],
VAL43C44412[N], 7[O], 25[C],
VAL43CG159412[N], 13[O], 34[C],
VAL43CB57412[N], 13[O], 32[C],
VAL43CG258433[C], 13[O], 12[N],
PRO44CD1949[C], 4[O], 6[N],
PRO44C242[O],
PRO44CA141[O],
PRO44O141[O],
PRO44CG141[N],
PRO44N21410[C], 4[O], 7[N],
VAL45CG2141[O],
VAL45CB141[O],
VAL45O141[O],
VAL45N141[O],
GLU46O141[O],
GLU46C141[O],
GLU46CA141[O],
GLU46N1141[O], 5[C], 5[N],
GLU46OE1241[N], 1[C],
LYS47CA441[C], 3[O],
LYS47CD242[O],
LYS47CG343[O],
LYS47O645[O], 1[C],
LYS47C1147[O], 4[C],
LYS47N441[C], 3[O],
LYS47CB542[C], 3[O],
ALA48N1841[N], 8[O], 9[C],
ALA48CB4847[N], 13[O], 28[C],
ALA48CA2542[N], 14[C], 9[O],
ALA48C1748[O], 9[C],
ALA48O1848[O], 10[C],
GLN49N646[O],
GLN49NE2341[N], 1[O], 1[C],
ALA51CA141[O],
ALA51CB741[C], 6[O],
ALA51C141[O],
LEU52N343[O],
LEU52CB141[O],
LEU52CD2242[N],
THR73O945[N], 1[O], 3[C],
THR73OG1141[C],
THR73C442[C], 2[N],
ASP74C941[O], 4[C], 4[N],
ASP74CG241[N], 1[C],
ASP74OD1741[O], 4[C], 2[N],
ASP74N341[C], 2[N],
ASP74O1441[O], 6[C], 7[N],
ASP74CB543[C], 2[N],
ASP74CA1045[N], 4[C], 1[O],
ASP75N543[N], 1[O], 1[C],
ASP75C543[N], 1[O], 1[C],
ASP75CA141[N],
PRO76CD1141[O], 5[C], 5[N],
PRO76CG1245[N], 6[C], 1[O],
PRO76CA844[N], 1[O], 3[C],
PRO76CB1145[N], 1[O], 5[C],
PRO76N844[N], 3[C], 1[O],
ALA79CB141[N],
PHE80CE1441[C], 1[O], 2[N],
PHE80CZ944[C], 1[O], 4[N],
PHE80CE2442[N], 1[O], 1[C],
LEU87O141[N],
LEU88CA541[N], 3[C], 1[O],
LEU88CB141[O],
LEU88C2243[N], 7[O], 12[C],
LEU88O2943[N], 18[C], 8[O],
LEU88CD2542[N], 1[O], 2[C],
VAL89CG1108452[C], 39[O], 8[P], 9[N],
VAL89O136416[N], 46[O], 10[P], 64[C],
VAL89CB78437[C], 29[O], 4[P], 8[N],
VAL89N48428[C], 15[O], 5[N],
VAL89CG235415[C], 15[O], 4[P], 1[N],
VAL89CA88445[C], 4[P], 28[O], 11[N],
VAL89C113414[N], 8[P], 33[O], 58[C],
GLY90O78412[N], 18[O], 48[C],
GLY90CA116412[N], 41[O], 8[P], 55[C],
GLY90C109456[C], 4[P], 37[O], 12[N],
GLY90N109412[N], 35[O], 6[P], 56[C],
SER91N12348[P], 47[O], 56[C], 12[N],
SER91O114454[C], 6[P], 43[O], 11[N],
SER91C106411[N], 3[P], 38[O], 54[C],
SER91CA103412[N], 55[C], 2[P], 34[O],
SER91OG121443[O], 10[P], 57[C], 11[N],
SER91CB9944[P], 31[O], 50[C], 14[N],
ARG92N77445[C], 21[O], 2[P], 9[N],
ARG92CA5946[N], 32[C], 19[O], 2[P],
ARG92CB3341[P], 10[O], 17[C], 5[N],
ARG92CD1549[C], 3[O], 3[N],
ARG92O5644[P], 24[O], 26[C], 2[N],
ARG92CG2045[O], 1[P], 11[C], 3[N],
ARG92NE542[C], 1[O], 2[N],
ARG92CZ341[N], 1[C], 1[O],
ARG92C6345[N], 4[P], 23[O], 31[C],
PRO93C2648[C], 14[O], 3[P], 1[N],
PRO93CA5942[N], 5[P], 25[O], 27[C],
PRO93O1548[O], 2[P], 5[C],
PRO93CB6742[N], 29[O], 6[P], 30[C],
PRO93CD74439[C], 27[O], 3[P], 5[N],
PRO93CG58422[O], 3[P], 29[C], 4[N],
PRO93N6944[N], 26[O], 3[P], 36[C],
ARG94O942[C], 7[O],
ARG94CG741[P], 4[O], 2[C],
ARG94N2843[P], 16[O], 8[C], 1[N],
ARG94C543[O], 2[C],
ARG94CB1142[C], 2[P], 7[O],
ARG94CZ141[O],
ARG94CD443[O], 1[C],
ARG94CA941[P], 5[O], 3[C],
ARG94NE341[O], 2[C],
GLY95N141[O],
PRO96CG141[O],
ARG100O141[O],
ARG100CA141[O],
ARG100CB141[O],
ARG100CG141[O],
LEU103CD11747[C], 9[O], 1[N],
LEU103CD21544[C], 2[P], 9[O],
LEU103C141[O],
LEU103CG844[O], 4[C],
LEU103CB542[O], 3[C],
LEU103O141[O],
LEU103CA242[O],
VAL106CG1441[N], 3[C],
VAL106O442[N], 2[C],
ASN107OD11947[O], 10[C], 2[N],
ASN107ND22143[N], 6[O], 12[C],
ASN107CB442[O], 1[C], 1[N],
ASN107O242[N],
ASN107CG1341[N], 7[C], 5[O],
ASN107CA241[O], 1[N],
GLU109O242[N],
GLU109C242[N],
ILE110C1546[N], 1[O], 8[C],
ILE110N1045[C], 1[O], 4[N],
ILE110CD136412[N], 20[C], 4[O],
ILE110CG23041[O], 17[C], 12[N],
ILE110CB29412[N], 1[O], 16[C],
ILE110O1344[N], 1[O], 8[C],
ILE110CG130412[N], 17[C], 1[O],
ILE110CA1846[N], 11[C], 1[O],
PHE111CE21042[N], 5[C], 3[O],
PHE111CA141[N],
PHE111N641[O], 3[C], 2[N],
PHE111CE11044[N], 3[O], 3[C],
PHE111CD2241[N], 1[C],
PHE111CD1241[N], 1[C],
PHE111CZ2045[N], 9[C], 6[O],
GLY113C141[N],
GLN114CD27411[N], 15[C], 1[O],
GLN114N443[N], 1[O],
GLN114CA541[O], 4[N],
GLN114NE230417[C], 2[O], 11[N],
GLN114CG2141[O], 11[C], 9[N],
GLN114CB1045[C], 1[O], 4[N],
GLN114OE125414[C], 1[O], 10[N],
LEU129CD2141[N],
LEU129CD1141[N],
LEU129CG141[N],
VAL130CG1341[O], 2[N],
VAL130O1846[O], 9[C], 3[N],
VAL130CB242[N],
VAL130C2046[O], 11[C], 3[N],
VAL130CA242[N],
VAL130N242[N],
VAL131CB69410[N], 39[C], 20[O],
VAL131N4248[N], 10[O], 24[C],
VAL131CG185414[N], 25[O], 4[P], 42[C],
VAL131O80412[N], 42[C], 24[O], 2[P],
VAL131CG242428[C], 6[O], 8[N],
VAL131C6842[P], 18[O], 38[C], 10[N],
VAL131CA64438[C], 16[O], 10[N],
GLY132C74424[O], 2[P], 38[C], 10[N],
GLY132CA87410[N], 6[P], 31[O], 40[C],
GLY132N70410[N], 38[C], 19[O], 3[P],
GLY132O58430[C], 2[P], 18[O], 8[N],
ASN133N74410[N], 38[C], 2[P], 24[O],
ASN133CA7249[N], 2[P], 23[O], 38[C],
ASN133C52426[C], 2[P], 18[O], 6[N],
ASN133ND280441[C], 23[O], 2[P], 14[N],
ASN133O4844[N], 24[C], 2[P], 18[O],
ASN133OD169410[N], 36[C], 2[P], 21[O],
ASN133CG77424[O], 2[P], 41[C], 10[N],
ASN133CB74438[C], 24[O], 2[P], 10[N],
PRO134C1647[O], 6[C], 3[N],
PRO134CG141[O],
PRO134N3543[N], 16[C], 14[O], 2[P],
PRO134CB343[O],
PRO134O544[O], 1[N],
PRO134CD1441[P], 12[O], 1[C],
PRO134CA3042[P], 11[O], 13[C], 4[N],
ALA135CA23412[C], 7[O], 4[N],
ALA135C342[N], 1[C],
ALA135N3746[N], 14[O], 17[C],
ALA135CB3248[N], 10[O], 14[C],
ALA135O242[N],
ASN136N242[N],
ASN136OD1242[N],
ASN138CG444[O],
ASN138ND21648[O], 8[C],
ALA156CA242[N],
ALA156O242[N],
ALA156CB242[N],
ALA156C642[N], 2[O], 2[C],
MET157CB1845[N], 11[C], 2[O],
MET157O17410[C], 2[O], 5[N],
MET157C1443[N], 2[O], 9[C],
MET157N942[N], 2[O], 5[C],
MET157CA1142[N], 7[C], 2[O],
MET157CE39413[N], 21[C], 5[O],
MET157CG18411[C], 2[O], 5[N],
MET157SD2548[N], 15[C], 2[O],
LEU158CB441[C], 2[O], 1[N],
LEU158CD1141[O],
LEU158CD2642[C], 2[O], 2[N],
LEU158N742[N], 2[O], 3[C],
LEU158CA742[N], 2[O], 3[C],
LEU158CG441[N], 1[C], 2[O],
LEU158C642[C], 2[O], 2[N],
LEU158O541[N], 2[C], 2[O],
ARG159O242[O],
ARG159CB242[O],
ARG159CA541[N], 2[O], 2[C],
ARG159N642[N], 2[C], 2[O],
ARG159C642[N], 2[C], 2[O],
LEU160CG3142[O], 19[C], 10[N],
LEU160C1246[C], 2[O], 4[N],
LEU160CA1542[O], 7[C], 6[N],
LEU160CB29418[C], 2[O], 9[N],
LEU160CD12248[N], 12[C], 2[O],
LEU160N1046[C], 2[O], 2[N],
LEU160O341[C], 2[O],
LEU160CD239414[N], 23[C], 2[O],
ASP161OD11042[N], 6[C], 2[O],
ASP161C141[O],
ASP161OD21347[C], 2[O], 4[N],
ASP161CB341[C], 2[O],
ASP161CG1042[O], 6[C], 2[N],
ASP161N1046[C], 2[O], 2[N],
ASP161CA342[O], 1[C],
ARG164NE1042[N], 2[O], 6[C],
ARG164CZ21413[C], 2[O], 6[N],
ARG164CD542[N], 2[O], 1[C],
HIS189NE231417[C], 10[O], 4[N],
HIS189CG25416[C], 3[O], 6[N],
HIS189ND13648[O], 2[P], 18[C], 8[N],
HIS189CB1644[N], 10[C], 2[O],
HIS189CD22344[O], 15[C], 4[N],
HIS189CE13842[P], 9[O], 19[C], 8[N],
HIS189N342[N], 1[O],
HIS189O1243[N], 2[O], 7[C],
HIS189CA844[C], 2[O], 2[N],
HIS189C742[N], 3[C], 2[O],
SER190N241[N], 1[O],
MET193CE141[O],
MET193SD141[O],
ARG228O141[N],
ARG228C242[N],
GLY229O743[C], 4[N],
GLY229N542[N], 3[C],
GLY229CA1549[C], 6[N],
GLY229C743[C], 4[N],
ALA230N141[N],
ILE232CB444[N],
ILE232CG2444[N],
ILE232CG1242[N],
ILE233CG1941[O], 4[C], 4[N],
ILE233CD11646[N], 4[O], 6[C],
LEU238O442[C], 2[N],
LEU238CB141[O],
LEU238CD1242[O],
LEU238C743[O], 2[C], 2[N],
LEU238CG141[O],
SER239OG85412[N], 30[C], 33[O], 10[P],
SER239C3149[N], 4[P], 5[O], 13[C],
SER239CA3348[O], 4[P], 14[C], 7[N],
SER239O22411[C], 1[P], 4[O], 6[N],
SER239N1947[C], 5[O], 1[P], 6[N],
SER239CB8048[P], 32[O], 28[C], 12[N],
SER240C41419[C], 3[P], 7[O], 12[N],
SER240O47412[N], 10[O], 2[P], 23[C],
SER240N37417[C], 2[P], 7[O], 11[N],
SER240OG39412[N], 4[O], 23[C],
SER240CB26416[C], 1[O], 9[N],
SER240CA2849[N], 15[C], 4[O],
ALA241O3548[N], 8[O], 4[P], 15[C],
ALA241CA51411[N], 19[O], 4[P], 17[C],
ALA241N42412[O], 4[P], 15[C], 11[N],
ALA241C3448[O], 4[P], 14[C], 8[N],
ALA241CB4748[N], 20[O], 5[P], 14[C],
ALA242N1145[N], 6[C],
ALA242C642[C], 4[N],
ALA242CA544[N], 1[C],
SER243N642[C], 4[N],
SER243OG1244[N], 8[C],
SER243C19411[C], 2[O], 6[N],
SER243CA744[N], 3[C],
SER243O1449[C], 2[O], 3[N],
SER243CB644[N], 2[C],
ALA244O34420[C], 2[O], 12[N],
ALA244CB72414[N], 36[C], 4[P], 18[O],
ALA244C38414[N], 2[O], 22[C],
ALA244N36412[N], 2[O], 22[C],
ALA244CA42414[N], 22[C], 6[O],
ALA245CA642[N], 4[C],
ALA245N2949[N], 18[C], 2[O],
ALA247O141[O],
ALA247N141[O],
ALA247CA242[O],
ALA247CB1242[O], 6[C], 4[N],
ALA247C342[O], 1[C],
ALA248CA241[C], 1[O],
ALA248N743[C], 2[O], 2[N],
ALA248CB442[N], 1[C], 1[O],
Total = 389



Download csv file of statistical distribution of contacts