Ligand validation:3KR4


1PE: PENTAETHYLENE GLYCOL



Created with Raphaƫl 2.3.0WorseGeometryBetterWorseExperiment Data FittingBetter3KR4_1PE_F_31Click to see a 3Delectron density viewof this ligand instance
Created with Raphaƫl 2.3.0WorseGeometryBetterWorseExperiment Data FittingBetter3KR4_1PE_F_31Click to see a 3Delectron density viewof this ligand instance
Created with Raphaƫl 2.3.0WorseGeometryBetterWorseExperiment Data FittingBetter3KR4_1PE_F_31Click to see a 3Delectron density viewof this ligand instance
Created with Raphaƫl 2.3.0
Best-fitted instance in this entry
Created with Raphaƫl 2.3.0
Other instances in this entry
Created with Raphaƫl 2.3.0
Best-fitted instance in this entry
Created with Raphaƫl 2.3.0
Best-fitted PDB instances with same target (top 5)
Created with Raphaƫl 2.3.0
Best-fitted instance in this entry
Created with Raphaƫl 2.3.0
Best-fitted PDB instances with different target (top 5)
IdentifierRanking for goodness of fit Ranking for geometry Real space R factor Real space correlation coefficient RMSZ-bond-length RMSZ-bond-angleOutliers of bond length Outliers of bond angle Atomic clashesStereochemical errorsModel completenessAverage occupancy
3KR4_1PE_F_31 67% 75% 0.086 0.960.36 0.62 - -0063%0.625
3KR4_1PE_K_5 59% 72% 0.119 0.9450.44 0.64 - -0075%0.75
3KR4_1PE_E_8 58% 77% 0.131 0.9550.39 0.53 - -0075%0.75
3KR4_1PE_L_1 56% 80% 0.109 0.9480.31 0.53 - -3063%0.625
3KR4_1PE_H_64 54% 72% 0.114 0.9470.52 0.56 - -1063%0.625
3KR4_1PE_C_18 51% 76% 0.099 0.930.54 0.42 - -4056%0.5625
3KR4_1PE_I_22 45% 81% 0.134 0.9220.49 0.34 - -4069%0.6875
3KR4_1PE_J_2 45% 74% 0.126 0.9120.41 0.58 - -2069%0.6875
3KR4_1PE_B_60 43% 74% 0.136 0.9250.44 0.56 - -0063%0.625
3KR4_1PE_K_4 35% 76% 0.143 0.8730.57 0.38 - -0075%0.75
3KR4_1PE_G_47 34% 74% 0.129 0.9260.51 0.51 - -0038%0.375
3KR4_1PE_D_9 34% 84% 0.157 0.9060.47 0.29 - -1063%0.625
3KR4_1PE_A_19 32% 84% 0.165 0.9180.51 0.25 - -1056%0.5625
3KR4_1PE_E_7 32% 75% 0.152 0.8690.53 0.44 - -0075%0.75
3KR4_1PE_F_33 31% 80% 0.182 0.920.54 0.32 - -0063%0.625
3KR4_1PE_L_612 31% 76% 0.177 0.8910.45 0.51 - -8075%0.75
3KR4_1PE_G_48 30% 62% 0.132 0.9090.64 0.8 - -0038%0.375
3KR4_1PE_I_21 29% 63% 0.202 0.8710.66 0.76 - -3094%0.9375
3KR4_1PE_G_12 28% 76% 0.162 0.8920.57 0.37 - -1056%0.5625
3KR4_1PE_F_32 27% 76% 0.16 0.8760.57 0.39 - -3063%0.625
3KR4_1PE_J_3 25% 73% 0.151 0.8540.54 0.5 - -6063%0.625
3KR4_1PE_L_56 25% 80% 0.178 0.8690.56 0.28 - -0069%0.6875
3KR4_1PE_C_17 24% 73% 0.205 0.870.56 0.49 - -1081%0.8125
3KR4_1PE_K_42 24% 75% 0.183 0.8690.58 0.41 - -1069%0.6875
3KR4_1PE_I_66 24% 77% 0.146 0.8750.6 0.33 - -0044%0.4375
3KR4_1PE_E_43 23% 81% 0.183 0.8940.53 0.29 - -4050%0.5
3KR4_1PE_G_58 21% 68% 0.205 0.8270.71 0.54 - -6094%0.9375
3KR4_1PE_H_65 19% 64% 0.173 0.830.64 0.73 - -3063%0.625
3KR4_1PE_G_30 18% 82% 0.169 0.8570.48 0.32 - -0044%0.4375
3KR4_1PE_B_61 17% 61% 0.188 0.8340.64 0.83 - -8063%0.625
3KR4_1PE_A_20 17% 70% 0.181 0.8030.61 0.53 - -1075%0.75
3KR4_1PE_D_63 13% 60% 0.184 0.7870.74 0.8 - -2063%0.625
3KR4_1PE_D_67 9% 83% 0.228 0.8240.5 0.28 - -1044%0.4375
3KR4_1PE_J_45 9% 79% 0.268 0.8290.52 0.36 - -2063%0.625
3KR4_1PE_D_44 7% 64% 0.294 0.8020.72 0.66 - -2069%0.6875
3KR4_1PE_K_50 3% 78% 0.209 0.660.6 0.31 - -0038%0.375
3KR4_1PE_B_62 0% 74% 0.709 -0.019 0.61 0.41 - -0063%0.625
8EZ4_1PE_D_702 72% 96% 0.08 0.9690.08 0.28 - -0063%0.625
3KQX_1PE_L_1 64% 68% 0.102 0.9670.45 0.76 - -1063%0.625
3T8W_1PE_L_617 55% 12% 0.117 0.9512.26 1.86 4 32063%0.625
3KQZ_1PE_L_25 55% 78% 0.143 0.9550.51 0.39 - -9075%0.75
3KR5_1PE_L_1 51% 78% 0.133 0.9540.51 0.38 - -2063%0.625
7JKV_1PE_B_402 91% 28% 0.083 0.971.31 1.58 2 210100%1
4AG3_1PE_A_1249 90% 62% 0.076 0.9580.4 1.02 - -00100%1
2YK5_1PE_A_1377 84% 46% 0.083 0.9450.68 1.38 - 100100%1
5CGM_1PE_A_716 84% 79% 0.099 0.960.51 0.37 - -00100%1
4QCL_1PE_A_1306 83% 61% 0.098 0.9551.16 0.35 1 -10100%1