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] : 1 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C4_S1
Complex: HEM_A_2(3AWQ) / Model_1(3AWQ/A) = [12.8] Download357.4034.38MKEVPVVDIKITDLKKLYQKGYNMLEELRHEADAPVVKAKIFNKEAITIYGSSAAKVFYDPRNFKRKGAMPKLVLKTLFGQGGVQTLDGAAHHHRKNIFMDLMTPERMEDYHRILDKNLTQALEAQHGQFELFDLSKMVFFTSICEWAGINLSAISKDEVEKLAEYQISMISGTFTSPIDHIKGVENRKKSEKWAQGLIEEARQNPVAGKENVALYAFANATDLDGQLLPLEVAAVELLNIIRPTVALTVWAALMGHALFSRPDLYQQLKNDFSTLQDPFIQEMRRYYPFFPMLPAISLKEVEVDGYRIPEGSWVILDLYGTDHDERTVEAPDSFMIKRYVGKAKDISYKEEYEMIAQGGGNFRQMHRCAGEWITLHSLRVFSDQLVNKFEFSVPEQDWTIPFNQFPTYPNSRALLYKN
Consensus
[pKd Mean = 12.80]
-357
(s=0)
34
(s=0)
MKEVPVVDIKITDLKKLYQKGYNMLEELRHEADAPVVKAKIFNKEAITIYGSSAAKVFYDPRNFKRKGAMPKLVLKTLFGQGGVQTLDGAAHHHRKNIFMDLMTPERMEDYHRILDKNLTQALEAQHGQFELFDLSKMVFFTSICEWAGINLSAISKDEVEKLAEYQISMISGTFTSPIDHIKGVENRKKSEKWAQGLIEEARQNPVAGKENVALYAFANATDLDGQLLPLEVAAVELLNIIRPTVALTVWAALMGHALFSRPDLYQQLKNDFSTLQDPFIQEMRRYYPFFPMLPAISLKEVEVDGYRIPEGSWVILDLYGTDHDERTVEAPDSFMIKRYVGKAKDISYKEEYEMIAQGGGNFRQMHRCAGEWITLHSLRVFSDQLVNKFEFSVPEQDWTIPFNQFPTYPNSRALLYKN



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]
PHE58CE1311[C], 2[O],
PHE58CZ412[C], 2[O],
PHE58CE2513[C], 2[O],
PHE58CD1111[O],
PHE58CG211[O], 1[C],
PHE58CD2412[C], 2[O],
TYR59CZ816[C], 2[O],
TYR59CD2412[O], 2[C],
TYR59CE2512[O], 3[C],
TYR59CE1614[C], 2[O],
TYR59CD1513[C], 2[O],
TYR59CG412[C], 2[O],
ARG66CG614[O], 2[C],
ARG66CZ915[C], 4[O],
ARG66NE613[C], 3[O],
ARG66CD513[O], 2[C],
PHE79CZ1512[N], 2[O], 11[C],
PHE79CD1912[N], 7[C],
PHE79CD2311[C], 2[O],
PHE79CE11612[N], 2[O], 1[F], 11[C],
PHE79CG212[C],
PHE79CE2912[O], 7[C],
VAL84CG2917[C], 2[O],
VAL84CG11118[C], 1[N], 2[O],
GLN85CD17111[C], 1[F], 2[N], 3[O],
GLN85OE11112[O], 1[N], 8[C],
GLN85NE220113[C], 3[O], 3[N], 1[F],
GLN85CG20114[C], 3[O], 2[N], 1[F],
LEU87CG212[O],
LEU87CD1312[O], 1[C],
HIS92CE1513[C], 2[O],
HIS92NE2713[O], 4[C],
HIS92CG412[C], 2[O],
HIS92CD2513[C], 2[O],
HIS92ND1412[O], 2[C],
HIS93CD2111[O],
ARG95CG312[O], 1[C],
LYS96NZ18113[C], 1[N], 4[O],
LYS96CG812[O], 6[C],
LYS96CE1211[N], 2[O], 9[C],
LYS96CD1118[C], 1[N], 2[O],
PHE99CE113112[C], 1[N],
PHE99CD115112[C], 2[N], 1[O],
PHE99CZ14111[C], 2[O], 1[N],
PHE99CD21212[O], 1[N], 9[C],
PHE99CE21119[C], 2[O],
PHE99CG15112[C], 1[N], 2[O],
MET100CG111[O],
MET100SD211[C], 1[O],
LEU102CG111[C],
LEU102CD1313[C],
MET103SD616[C],
MET103CE1212[N], 10[C],
MET103CG313[C],
TYR111CD2111[C],
TYR111CG111[C],
TYR111CD1111[C],
TYR111CE1111[C],
TYR111CE2212[C],
TYR111CZ212[C],
ILE144CG2313[C],
ILE144CG1212[C],
ILE144CD1515[C],
TRP147CZ2212[C],
TRP147CZ3414[C],
TRP147CE3212[C],
ILE171CG2111[C],
ILE171CD1811[N], 7[C],
ILE171CG1111[C],
PHE218CE2313[C],
PHE218CE1212[C],
PHE218CZ313[C],
GLU237CG111[C],
GLU237CD313[C],
GLU237OE2511[O], 4[C],
GLU237OE1716[C], 1[O],
ASN240ND21018[C], 1[N], 1[O],
ASN240CG12110[C], 1[O], 1[N],
ASN240OD11018[C], 2[N],
ILE241CD113111[C], 2[N],
ILE241CG2918[C], 1[N],
ILE241CG1919[C],
ARG243CZ1112[N], 1[F], 8[C],
ARG243NE512[C], 1[F], 2[N],
PRO244CG26121[C], 4[N], 1[F],
PRO244CD19115[C], 3[N], 1[F],
THR245CG2717[C],
THR245OG11011[N], 9[C],
LEU248CG14112[C], 2[N],
LEU248CD11011[N], 9[C],
LEU248CD215113[C], 2[N],
VAL250CG1313[C],
VAL250CG2313[C],
TRP251CE3515[C],
TRP251CZ2811[N], 7[C],
TRP251CD2717[C],
TRP251CG717[C],
TRP251NE11019[C], 1[N],
TRP251CD1911[N], 8[C],
TRP251CZ3313[C],
TRP251CE2811[N], 7[C],
ARG285CG313[C],
ARG285CZ212[C],
ARG285CD616[C],
PHE290CD1817[C], 1[N],
PHE290CE1817[C], 1[N],
PHE290CZ911[N], 8[C],
PHE290CG811[N], 7[C],
PHE290CD2811[N], 7[C],
PHE290CE2918[C], 1[N],
PHE291CD117112[C], 2[O], 2[N], 1[F],
PHE291CD22211[F], 1[O], 4[N], 16[C],
PHE291CZ2113[N], 2[O], 1[F], 15[C],
PHE291CG18114[C], 1[F], 2[N], 1[O],
PHE291CE11712[N], 2[O], 1[F], 12[C],
PHE291CE22314[N], 1[O], 1[F], 17[C],
PRO292CD212[C],
LEU294CG1112[O], 1[N], 8[C],
LEU294CD21312[O], 1[N], 10[C],
LEU294CD11118[C], 1[N], 2[O],
PRO295CD513[C], 2[O],
PRO295CG111[O],
LEU317CG111[O],
LEU317CD2311[O], 2[C],
LEU319CD11412[O], 1[N], 11[C],
LEU319CG912[O], 7[C],
LEU319CD2912[O], 7[C],
ILE356CG1111[C],
GLN358NE22514[N], 1[F], 20[C],
GLN358CD2311[F], 4[N], 18[C],
GLN358OE118114[C], 3[N], 1[F],
GLN358CG2314[N], 1[F], 18[C],
PHE363CE2412[C], 1[F], 1[N],
PHE363CD2312[C], 1[O],
MET366CG111[O],
MET366CE211[C], 1[O],
MET366SD111[O],
HIS367ND114110[C], 4[O],
HIS367CE11117[C], 4[O],
HIS367NE2814[C], 4[O],
HIS367CD21016[C], 4[O],
HIS367CG14110[C], 4[O],
ARG368CG1411[N], 3[O], 10[C],
ARG368CD211[O], 1[C],
ARG368NE111[C],
CYS369SG34129[C], 4[N], 1[F],
GLU372CG1514[N], 1[F], 10[C],
GLU372OE2311[N], 2[C],
GLU372CD512[C], 2[N], 1[F],
ILE374CG1811[N], 7[C],
ILE374CD1811[N], 7[C],
ILE374CG21011[N], 9[C],
THR375OG119115[C], 1[F], 3[N],
THR375CG212110[C], 2[N],
SER378OG111[C],
LEU379CG212[C],
LEU379CD1212[C],
LEU379CD2212[C],
Total = 158



Download csv file of statistical distribution of contacts