PyMOL generated image of ligand binding residues prediction for T1106s2
Click here to download PDB file of this model with the superposition of all identified ligands.
Predicted ligand binding residues are shown as blue sticks in the image above.
Binding site: 18, 52, 86; 15
Most likely ligands at each site (Type): GLU; PRO
Centroid ligands at each site (TypeID): IPT132; PRO121
All ligands in clusters (Type-Frequency): GLU-3, IPT-2, ILE-1, PRO-1, ARG-1, THR-1, VAL-2, ASP-1, LEU-1, ASN-1; PRO-1, ARG-1
Likely+centroid ligands at each site: GLU117; PRO121
EC numbers:
GO terms: 0006950;
JSmol view of ligand binding residues prediction for T1106s2
The server makes use of the FunFOLDQA Quality Assessment protocol for improved prediction selection:
Roche, D. B., Buenavista, M. T. & McGuffin, L. J. (2012) FunFOLDQA: A Quality Assessment Tool for Protein-Ligand Binding Site Residue Predictions. PLoS ONE, 7, e38219. PubMed
BDTalign = 0.014385965661524218
Identity = 0.0
Rescaled BLOSUM62 = 0.1111111
Equivalent Residue Ligand Distance = 0.05041574
Model Quality = 0.80734825
Predicted BDT score = 0.10586719
Predicted MCC score = 0.1839093
r=TRP; n=18; a=CH2; | I=0.00000; O=0.00000; N=0.00000; P=0.49122; | ASP=0.07779; LEU=0.11725; GLU=0.12934; ASN=0.03291; PRO=0.00172; VAL=0.13177; ARG=0.00044;
r=TRP; n=18; a=HZ3; | I=0.00000; O=0.00000; N=0.00000; P=0.48398; | ASP=0.07395; LEU=0.12132; GLU=0.11355; ASN=0.02125; VAL=0.15300; ARG=0.00093;
r=TRP; n=18; a=HH2; | I=0.00000; O=0.00000; N=0.00000; P=0.52378; | GLU=0.18083; ILE=0.00017; PRO=0.00026; ARG=0.00198; ASP=0.07071; VAL=0.13675; LEU=0.10802; ASN=0.02506;
r=TRP; n=18; a=CZ3; | I=0.00000; O=0.00000; N=0.00000; P=0.47442; | ASP=0.08106; LEU=0.12751; GLU=0.09339; ASN=0.03051; PRO=0.00147; VAL=0.14030; ARG=0.00019;
r=TRP; n=18; a=CE3; | I=0.00000; O=0.00000; N=0.00000; P=0.39025; | ASP=0.07616; LEU=0.12350; GLU=0.02937; ASN=0.02904; PRO=0.00565; VAL=0.12653;
r=TRP; n=18; a=CZ2; | I=0.00000; O=0.00000; N=0.00000; P=0.41090; | ASP=0.07053; LEU=0.10572; GLU=0.07620; ASN=0.03610; PRO=0.00764; VAL=0.11471;
r=TRP; n=18; a=CD2; | I=0.00000; O=0.00000; N=0.00000; P=0.37186; | ASP=0.07617; LEU=0.10898; GLU=0.01206; ASN=0.03383; PRO=0.02425; VAL=0.11657;
r=TRP; n=18; a=CE2; | I=0.00000; O=0.00000; N=0.00000; P=0.35928; | ASP=0.07052; LEU=0.09773; GLU=0.02205; ASN=0.03673; PRO=0.02528; VAL=0.10697;
r=TRP; n=18; a=HE3; | I=0.00000; O=0.00000; N=0.00000; P=0.36322; | ASP=0.07143; LEU=0.12280; GLU=0.01551; ASN=0.02074; PRO=0.00351; VAL=0.12922;
r=TRP; n=18; a=HZ2; | I=0.00000; O=0.00000; N=0.00000; P=0.37642; | ASP=0.05677; LEU=0.08977; GLU=0.08809; ASN=0.03110; PRO=0.00606; VAL=0.10462;
r=TRP; n=18; a=NE1; | I=0.00000; O=0.00000; N=0.00000; P=0.23556; | ASP=0.04390; LEU=0.04517; GLU=0.00500; ASN=0.02765; PRO=0.05215; VAL=0.06168;
r=TRP; n=18; a=CG; | I=0.00000; O=0.00000; N=0.00000; P=0.29964; | ASP=0.06169; LEU=0.06729; GLU=0.00122; ASN=0.02784; VAL=0.07937; PRO=0.06223;
r=TRP; n=18; a=HE1; | I=0.00000; O=0.00000; N=0.00000; P=0.18100; | ASP=0.02769; LEU=0.02791; GLU=0.00397; ASN=0.02290; VAL=0.04232; PRO=0.05588; ARG=0.00033;
r=TRP; n=18; a=CA; | I=0.00000; O=0.00000; N=0.00000; P=0.13226; | ASP=0.01601; LEU=0.04446; ASN=0.00268; VAL=0.05600; PRO=0.01310;
r=TRP; n=18; a=CB; | I=0.00000; O=0.00000; N=0.00000; P=0.20508; | ASP=0.04095; LEU=0.04440; ASN=0.01415; VAL=0.04946; PRO=0.05613;
r=TRP; n=18; a=CD1; | I=0.00000; O=0.00000; N=0.00000; P=0.22592; | ASP=0.04060; LEU=0.03098; GLU=0.00037; ASN=0.02402; VAL=0.04628; PRO=0.08303; ARG=0.00064;
r=TRP; n=18; a=HA; | I=0.00000; O=0.00000; N=0.00000; P=0.21146; | ASP=0.02376; LEU=0.07942; GLU=0.00048; ASN=0.00358; VAL=0.09883; PRO=0.00539;
r=TRP; n=18; a=HB3; | I=0.00000; O=0.00000; N=0.00000; P=0.25734; | ASP=0.06313; LEU=0.05924; ASN=0.02402; VAL=0.05257; PRO=0.05838;
r=TRP; n=18; a=O; | I=0.00000; O=0.00000; N=0.00000; P=0.12321; | ASP=0.00399; LEU=0.03508; GLU=0.00111; VAL=0.07982; PRO=0.00320;
r=TRP; n=18; a=HB2; | I=0.00000; O=0.00000; N=0.00000; P=0.15963; | ASP=0.02471; LEU=0.01585; ASN=0.00936; VAL=0.01990; PRO=0.08907; ARG=0.00076;
r=TRP; n=18; a=HD1; | I=0.00000; O=0.00000; N=0.00000; P=0.18065; | ASP=0.02068; LEU=0.00962; ASN=0.01472; VAL=0.01861; PRO=0.11529; ARG=0.00173;
r=TRP; n=18; a=N; | I=0.00000; O=0.00000; N=0.00000; P=0.08283; | ASP=0.00879; LEU=0.03322; ASN=0.00112; VAL=0.03016; PRO=0.00955;
r=TRP; n=18; a=C; | I=0.00000; O=0.00000; N=0.00000; P=0.09433; | ASP=0.00520; LEU=0.02659; ASN=0.00090; VAL=0.05213; PRO=0.00951;
r=TRP; n=18; a=H; | I=0.00000; O=0.00000; N=0.00000; P=0.07189; | ASP=0.01028; LEU=0.02097; ASN=0.00168; VAL=0.01482; PRO=0.02413;
r=VAL; n=52; a=CA; | I=0.00000; O=0.00000; N=0.00000; P=0.23483; | ASP=0.00123; LEU=0.04247; GLU=0.03989; VAL=0.12723; ARG=0.00413; ILE=0.01987;
r=VAL; n=52; a=C; | I=0.00000; O=0.00000; N=0.00000; P=0.17548; | ASP=0.00028; LEU=0.03187; GLU=0.01702; VAL=0.09957; ARG=0.00411; ILE=0.02262;
r=VAL; n=52; a=O; | I=0.00000; O=0.01724; N=0.00000; P=0.19831; | LEU=0.01413; GLU=0.01937; IPT=0.01724; VAL=0.09890; ARG=0.01252; ILE=0.05339;
r=VAL; n=52; a=CB; | I=0.00000; O=0.00000; N=0.00000; P=0.33457; | ASP=0.00787; LEU=0.06497; GLU=0.08795; ASN=0.00039; VAL=0.15432; ARG=0.00617; ILE=0.01292;
r=VAL; n=52; a=CG1; | I=0.00000; O=0.00000; N=0.00000; P=0.43895; | ASP=0.00457; LEU=0.05809; GLU=0.14305; ASN=0.00021; VAL=0.16959; ARG=0.02900; ILE=0.03443;
r=VAL; n=52; a=CG2; | I=0.00000; O=0.00000; N=0.00000; P=0.39327; | ASP=0.02121; LEU=0.07220; GLU=0.13276; ASN=0.00129; VAL=0.15324; ARG=0.00464; ILE=0.00793;
r=VAL; n=52; a=HA; | I=0.00000; O=0.00000; N=0.00000; P=0.23722; | THR=0.00061; ASP=0.00058; LEU=0.02305; GLU=0.05108; VAL=0.11567; ARG=0.00811; ILE=0.03812;
r=VAL; n=52; a=HB; | I=0.00000; O=0.00000; N=0.00000; P=0.32852; | ASP=0.01385; LEU=0.08212; GLU=0.06606; ASN=0.00080; VAL=0.15852; ARG=0.00249; ILE=0.00469;
r=VAL; n=52; a=HG11; | I=0.00000; O=0.00000; N=0.00000; P=0.39168; | ASP=0.00146; LEU=0.04811; GLU=0.10285; VAL=0.16898; ARG=0.03284; ILE=0.03743;
r=VAL; n=52; a=HG12; | I=0.00000; O=0.00000; N=0.00000; P=0.50306; | ASP=0.01121; LEU=0.07391; GLU=0.18403; ASN=0.00062; VAL=0.18027; ARG=0.02939; ILE=0.02362;
r=VAL; n=52; a=HG13; | I=0.00000; O=0.00000; N=0.00000; P=0.48053; | THR=0.00138; ASP=0.00176; LEU=0.03744; GLU=0.17368; VAL=0.15664; ARG=0.04628; ILE=0.06334;
r=VAL; n=52; a=HG22; | I=0.00000; O=0.00000; N=0.00000; P=0.45010; | ASP=0.03982; LEU=0.08255; GLU=0.15667; ASN=0.00503; VAL=0.15640; ARG=0.00487; ILE=0.00476;
r=VAL; n=52; a=HG23; | I=0.00000; O=0.00000; N=0.00000; P=0.37514; | THR=0.00028; ASP=0.01076; LEU=0.04669; GLU=0.15798; ASN=0.00047; VAL=0.13267; ARG=0.00872; ILE=0.01757;
r=VAL; n=52; a=N; | I=0.00000; O=0.00000; N=0.00000; P=0.15330; | ASP=0.00130; LEU=0.04153; GLU=0.01531; VAL=0.08950; ARG=0.00031; ILE=0.00535;
r=VAL; n=52; a=HG21; | I=0.00000; O=0.00000; N=0.00000; P=0.30537; | ASP=0.02502; LEU=0.07051; GLU=0.08177; ASN=0.00208; VAL=0.12262; ARG=0.00088; ILE=0.00249;
r=VAL; n=52; a=H; | I=0.00000; O=0.00000; N=0.00000; P=0.16554; | ASP=0.00494; LEU=0.05773; GLU=0.01491; ASN=0.00028; VAL=0.08627; ILE=0.00141;
r=ARG; n=86; a=NE; | I=0.00000; O=0.14262; N=0.00000; P=0.43316; | THR=0.09495; GLU=0.01975; IPT=0.14262; PRO=0.08951; VAL=0.02533; ARG=0.02716; ILE=0.17647;
r=ARG; n=86; a=CZ; | I=0.00000; O=0.17144; N=0.00000; P=0.43148; | THR=0.07647; GLU=0.03530; IPT=0.17144; PRO=0.03992; VAL=0.04897; ARG=0.05809; ILE=0.17273;
r=ARG; n=86; a=NH1; | I=0.00000; O=0.08659; N=0.00000; P=0.47742; | THR=0.07297; GLU=0.07958; IPT=0.08659; PRO=0.01854; VAL=0.07788; ARG=0.07479; ILE=0.15366;
r=ARG; n=86; a=NH2; | I=0.00000; O=0.26620; N=0.00000; P=0.37173; | THR=0.04868; GLU=0.01897; IPT=0.26620; PRO=0.02541; VAL=0.03733; ARG=0.06012; ILE=0.18122;
r=ARG; n=86; a=HD2; | I=0.00000; O=0.03940; N=0.00000; P=0.33356; | THR=0.07331; GLU=0.03643; IPT=0.03940; PRO=0.04158; VAL=0.03603; ARG=0.01293; ILE=0.13328;
r=ARG; n=86; a=HD3; | I=0.00000; O=0.09835; N=0.00000; P=0.43115; | THR=0.12471; GLU=0.03234; IPT=0.09835; PRO=0.10475; VAL=0.01707; ARG=0.01533; ILE=0.13695;
r=ARG; n=86; a=HE; | I=0.00000; O=0.20428; N=0.00000; P=0.41423; | THR=0.08708; GLU=0.00670; IPT=0.20428; PRO=0.12111; VAL=0.01035; ARG=0.01480; ILE=0.17419;
r=ARG; n=86; a=HH11; | I=0.00000; O=0.04406; N=0.00000; P=0.48545; | THR=0.08235; GLU=0.09969; IPT=0.04406; PRO=0.02025; VAL=0.07685; ARG=0.06448; ILE=0.14183;
r=ARG; n=86; a=HH12; | I=0.00000; O=0.07868; N=0.00000; P=0.45843; | THR=0.05191; GLU=0.09246; IPT=0.07868; PRO=0.00713; VAL=0.08664; ARG=0.08014; ILE=0.14015;
r=ARG; n=86; a=HH21; | I=0.00000; O=0.32486; N=0.00000; P=0.31135; | THR=0.03523; GLU=0.00650; IPT=0.32486; PRO=0.03187; VAL=0.01630; ARG=0.03907; ILE=0.18238;
r=ARG; n=86; a=HH22; | I=0.00000; O=0.21521; N=0.00000; P=0.38311; | THR=0.03181; GLU=0.02640; IPT=0.21521; PRO=0.01024; VAL=0.05062; ARG=0.08017; ILE=0.18387;
r=ARG; n=86; a=CD; | I=0.00000; O=0.08068; N=0.00000; P=0.41442; | THR=0.10453; GLU=0.02455; IPT=0.08068; PRO=0.09829; VAL=0.02156; ARG=0.01245; ILE=0.15304;
r=ARG; n=86; a=CG; | I=0.00000; O=0.12154; N=0.00000; P=0.37089; | THR=0.09878; GLU=0.00514; IPT=0.12154; PRO=0.15146; VAL=0.00548; ARG=0.00134; ILE=0.10868;
r=ARG; n=86; a=HG2; | I=0.00000; O=0.20281; N=0.00000; P=0.49555; | THR=0.13912; GLU=0.00250; IPT=0.20281; PRO=0.24673; VAL=0.00150; ARG=0.00068; ILE=0.10503;
r=ARG; n=86; a=HG3; | I=0.00000; O=0.11891; N=0.00000; P=0.33954; | THR=0.07113; GLU=0.00232; IPT=0.11891; PRO=0.14408; VAL=0.00457; ARG=0.00082; ILE=0.11661;
r=ARG; n=86; a=HB2; | I=0.00000; O=0.08114; N=0.00000; P=0.14838; | THR=0.04814; GLU=0.00648; IPT=0.08114; PRO=0.04187; VAL=0.00864; ILE=0.04324;
r=ARG; n=86; a=CB; | I=0.00000; O=0.15161; N=0.00000; P=0.24840; | THR=0.08054; GLU=0.00426; IPT=0.15161; PRO=0.11001; VAL=0.00355; ILE=0.05004;
r=ARG; n=86; a=HB3; | I=0.00000; O=0.17386; N=0.00000; P=0.26724; | THR=0.10170; GLU=0.00916; IPT=0.17386; PRO=0.10871; VAL=0.00286; ILE=0.04481;
r=ARG; n=86; a=HA; | I=0.00000; O=0.27894; N=0.00000; P=0.30116; | THR=0.05375; IPT=0.27894; PRO=0.23737; ILE=0.01005;
r=ARG; n=86; a=CA; | I=0.00000; O=0.20108; N=0.00000; P=0.19688; | THR=0.04259; IPT=0.20108; PRO=0.14197; ILE=0.01231;
r=ARG; n=86; a=O; | I=0.00000; O=0.10722; N=0.00000; P=0.15309; | THR=0.00828; IPT=0.10722; PRO=0.13562; ILE=0.00918;
r=ARG; n=86; a=N; | I=0.00000; O=0.12617; N=0.00000; P=0.10501; | THR=0.02249; IPT=0.12617; PRO=0.07976; ILE=0.00276;
r=ARG; n=86; a=C; | I=0.00000; O=0.08024; N=0.00000; P=0.11389; | THR=0.01230; IPT=0.08024; PRO=0.09363; ILE=0.00796;
r=ARG; n=86; a=H; | I=0.00000; O=0.09060; N=0.00000; P=0.07810; | THR=0.02872; IPT=0.09060; PRO=0.04612; ILE=0.00327;
r=LEU; n=15; a=CD2; | I=0.00000; O=0.00000; N=0.00000; P=0.42567; | ASP=0.00226; ASN=0.00307; PRO=0.29507; ARG=0.12527;
r=LEU; n=15; a=HA; | I=0.00000; O=0.00000; N=0.00000; P=0.24470; | ASP=0.00846; ASN=0.00445; PRO=0.21869; ARG=0.01310;
r=LEU; n=15; a=HD21; | I=0.00000; O=0.00000; N=0.00000; P=0.44369; | ASP=0.01240; ASN=0.01149; PRO=0.32684; ARG=0.09297;
r=LEU; n=15; a=HD22; | I=0.00000; O=0.00000; N=0.00000; P=0.51698; | ASP=0.00214; ASN=0.00333; PRO=0.31219; ARG=0.19932;
r=LEU; n=15; a=CA; | I=0.00000; O=0.00000; N=0.00000; P=0.20965; | ASP=0.00203; ASN=0.00125; PRO=0.19726; ARG=0.00912;
r=LEU; n=15; a=HG; | I=0.00000; O=0.00000; N=0.00000; P=0.31728; | ASN=0.00082; PRO=0.23683; ARG=0.07963;
r=LEU; n=15; a=HD23; | I=0.00000; O=0.00000; N=0.00000; P=0.43374; | ASP=0.00066; ASN=0.00149; PRO=0.30284; ARG=0.12876;
r=LEU; n=15; a=CB; | I=0.00000; O=0.00000; N=0.00000; P=0.22103; | PRO=0.19556; ARG=0.02547;
r=LEU; n=15; a=CG; | I=0.00000; O=0.00000; N=0.00000; P=0.36223; | PRO=0.26567; ARG=0.09656;
r=LEU; n=15; a=CD1; | I=0.00000; O=0.00000; N=0.00000; P=0.24825; | PRO=0.13949; ARG=0.10875;
r=LEU; n=15; a=HD12; | I=0.00000; O=0.00000; N=0.00000; P=0.34503; | PRO=0.15601; ARG=0.18902;
r=LEU; n=15; a=N; | I=0.00000; O=0.00000; N=0.00000; P=0.16094; | ASP=0.00258; PRO=0.15361; ARG=0.00475;
r=LEU; n=15; a=C; | I=0.00000; O=0.00000; N=0.00000; P=0.12741; | PRO=0.12546; ARG=0.00195;
r=LEU; n=15; a=O; | I=0.00000; O=0.00000; N=0.00000; P=0.12090; | ASP=0.00173; VAL=0.00161; PRO=0.11757;
r=LEU; n=15; a=H; | I=0.00000; O=0.00000; N=0.00000; P=0.13118; | PRO=0.12537; ARG=0.00581;
r=LEU; n=15; a=HB2; | I=0.00000; O=0.00000; N=0.00000; P=0.11350; | PRO=0.10274; ARG=0.01076;
r=LEU; n=15; a=HB3; | I=0.00000; O=0.00000; N=0.00000; P=0.22238; | PRO=0.19691; ARG=0.02547;
r=LEU; n=15; a=HD11; | I=0.00000; O=0.00000; N=0.00000; P=0.21222; | PRO=0.11285; ARG=0.09936;
r=LEU; n=15; a=HD13; | I=0.00000; O=0.00000; N=0.00000; P=0.10114; | PRO=0.05754; ARG=0.04360;