Electron density around 880 A 501 : |
Database ID | 880 (PDB) |
3-letter code | 880 |
CC(2mFo-DFc) | 0.9615 |
min(B-factor)‡ | 30.0 |
avg(B-factor)‡ | 35.6 |
max(B-factor)‡ | 44.2 |
min(occupancy)‡ | 1.00 |
max(occupancy)‡ | 1.00 |
‡ hydrogen atoms excluded | |
Mogul Analysis: | |
---|---|
'bad' bonds | 0/38 |
'bad' bond angles | 0/43 |
'unusual' dihedrals | 1/4 |
'bad' rings | 0/4 |
bonds rms Z | 0.585 |
angles rms Z | 0.724 |
Mogul bonds schematic | ||||||
atoms | actual in Å | Mogul mean in Å | difference in Å | Mogul σ in Å | Mogul # samples | Zscore |
---|---|---|---|---|---|---|
C38-CL45 | 1.719 | 1.734 | -0.014 | 0.012 | 3693 | 1.23 |
C7-C6 | 1.542 | 1.514 | 0.028 | 0.023 | 243 | 1.20 |
C36-C5 | 1.486 | 1.478 | 0.008 | 0.007 | 10 | 1.13 |
C58-C57 | 1.535 | 1.516 | 0.019 | 0.018 | 1743 | 1.08 |
C50-N51 | 1.354 | 1.341 | 0.013 | 0.013 | 434 | 0.98 |
C2-N3 | 1.303 | 1.316 | -0.013 | 0.015 | 17 | 0.88 |
C39-C38 | 1.378 | 1.388 | -0.011 | 0.013 | 403 | 0.82 |
C17-C18 | 1.524 | 1.512 | 0.011 | 0.014 | 29 | 0.80 |
C59-C58 | 1.528 | 1.516 | 0.012 | 0.018 | 1743 | 0.68 |
C21-C20 | 1.521 | 1.512 | 0.009 | 0.014 | 29 | 0.65 |
C5-C4 | 1.386 | 1.377 | 0.009 | 0.013 | 125 | 0.64 |
C20-N19 | 1.476 | 1.467 | 0.010 | 0.018 | 139 | 0.56 |
C50-N49 | 1.346 | 1.340 | 0.006 | 0.011 | 146 | 0.53 |
C4-N3 | 1.378 | 1.385 | -0.007 | 0.013 | 288 | 0.53 |
C41-C40 | 1.387 | 1.382 | 0.005 | 0.010 | 4486 | 0.51 |
C6-N1 | 1.473 | 1.467 | 0.006 | 0.012 | 575 | 0.50 |
C5-N1 | 1.396 | 1.389 | 0.007 | 0.014 | 79 | 0.49 |
C47-C48 | 1.386 | 1.381 | 0.006 | 0.011 | 2637 | 0.49 |
C40-C39 | 1.390 | 1.384 | 0.006 | 0.013 | 2673 | 0.46 |
C41-C35 | 1.396 | 1.391 | 0.006 | 0.013 | 4266 | 0.44 |
C50-N54 | 1.347 | 1.342 | 0.005 | 0.013 | 12 | 0.43 |
C56-C55 | 1.524 | 1.518 | 0.006 | 0.015 | 793 | 0.41 |
C21-C16 | 1.537 | 1.531 | 0.006 | 0.014 | 1072 | 0.39 |
C18-N19 | 1.472 | 1.467 | 0.006 | 0.018 | 139 | 0.33 |
C57-C56 | 1.529 | 1.525 | 0.004 | 0.013 | 1827 | 0.29 |
C10-C7 | 1.497 | 1.509 | -0.011 | 0.040 | 1023 | 0.29 |
C37-C38 | 1.379 | 1.381 | -0.002 | 0.009 | 2188 | 0.23 |
C17-C16 | 1.534 | 1.531 | 0.003 | 0.014 | 1072 | 0.22 |
C59-C60 | 1.527 | 1.525 | 0.002 | 0.013 | 1827 | 0.18 |
C39-CL46 | 1.736 | 1.734 | 0.002 | 0.012 | 3693 | 0.18 |
C60-C55 | 1.520 | 1.518 | 0.002 | 0.015 | 793 | 0.14 |
C48-N49 | 1.341 | 1.340 | 0.001 | 0.011 | 2774 | 0.13 |
C55-N54 | 1.459 | 1.458 | 0.001 | 0.013 | 47 | 0.11 |
C2-N1 | 1.374 | 1.375 | -0.001 | 0.013 | 11 | 0.08 |
C35-C4 | 1.477 | 1.478 | -0.001 | 0.010 | 913 | 0.08 |
C36-N51 | 1.340 | 1.341 | -0.001 | 0.007 | 892 | 0.08 |
C37-C35 | 1.391 | 1.391 | -0.000 | 0.009 | 1816 | 0.05 |
C47-C36 | 1.388 | 1.389 | -0.001 | 0.010 | 1673 | 0.05 |
Mogul angles schematic | ||||||
atoms | actual in ° | Mogul mean in ° | difference in ° | Mogul σ in ° | Mogul # samples | Zscore |
---|---|---|---|---|---|---|
C10-C7-C6 | 117.3 | 111.8 | 5.4 | 2.5 | 217 | 2.16 |
C40-C39-CL46 | 120.3 | 118.4 | 2.0 | 1.3 | 2376 | 1.47 |
C35-C4-C5 | 131.8 | 130.0 | 1.8 | 1.3 | 92 | 1.35 |
C35-C4-N3 | 117.5 | 119.3 | -1.8 | 1.4 | 227 | 1.27 |
C39-C38-CL45 | 119.9 | 120.9 | -1.0 | 0.8 | 728 | 1.14 |
C6-N1-C5 | 128.2 | 126.6 | 1.5 | 1.4 | 14 | 1.09 |
C6-N1-C2 | 125.5 | 127.1 | -1.7 | 1.6 | 26 | 1.06 |
C47-C36-N51 | 122.2 | 123.0 | -0.8 | 0.8 | 691 | 1.01 |
C48-C47-C36 | 116.4 | 117.1 | -0.7 | 0.7 | 16 | 1.01 |
C38-C39-CL46 | 120.1 | 120.9 | -0.7 | 0.8 | 728 | 0.87 |
C37-C38-C39 | 121.0 | 120.2 | 0.8 | 1.0 | 476 | 0.85 |
C7-C6-N1 | 114.0 | 112.5 | 1.5 | 1.9 | 33 | 0.81 |
C47-C48-N49 | 123.4 | 124.1 | -0.7 | 0.9 | 427 | 0.79 |
C4-C5-N1 | 104.8 | 105.4 | -0.6 | 0.9 | 25 | 0.72 |
C60-C55-C56 | 110.1 | 110.7 | -0.5 | 0.8 | 315 | 0.65 |
C60-C55-N54 | 109.5 | 110.6 | -1.0 | 1.7 | 34 | 0.60 |
C41-C40-C39 | 119.7 | 120.2 | -0.4 | 0.7 | 492 | 0.55 |
N54-C50-N51 | 117.2 | 116.5 | 0.7 | 1.4 | 22 | 0.50 |
N49-C50-N51 | 126.1 | 126.6 | -0.5 | 1.0 | 20 | 0.48 |
C47-C36-C5 | 121.6 | 121.1 | 0.5 | 1.1 | 10 | 0.44 |
C37-C35-C4 | 120.5 | 119.9 | 0.6 | 1.4 | 31 | 0.43 |
C40-C41-C35 | 120.5 | 120.8 | -0.3 | 0.7 | 3513 | 0.41 |
C37-C38-CL45 | 118.9 | 118.4 | 0.5 | 1.2 | 1948 | 0.39 |
C41-C35-C37 | 119.0 | 119.4 | -0.3 | 0.9 | 2010 | 0.35 |
C5-C36-N51 | 116.2 | 115.8 | 0.4 | 1.0 | 10 | 0.35 |
C48-N49-C50 | 115.3 | 115.6 | -0.3 | 0.7 | 106 | 0.34 |
C56-C55-N54 | 111.1 | 110.6 | 0.5 | 1.7 | 34 | 0.31 |
C4-N3-C2 | 105.7 | 105.2 | 0.5 | 1.6 | 12 | 0.31 |
C57-C56-C55 | 110.9 | 111.2 | -0.2 | 0.8 | 586 | 0.31 |
C36-N51-C50 | 116.4 | 116.7 | -0.3 | 0.9 | 14 | 0.31 |
C59-C60-C55 | 110.9 | 111.2 | -0.2 | 0.8 | 586 | 0.28 |
C18-C17-C16 | 109.4 | 109.8 | -0.4 | 1.5 | 90 | 0.27 |
C5-C4-N3 | 110.6 | 110.3 | 0.3 | 1.2 | 77 | 0.27 |
C58-C57-C56 | 111.5 | 111.3 | 0.2 | 1.0 | 1421 | 0.25 |
C40-C39-C38 | 119.6 | 119.7 | -0.1 | 0.8 | 229 | 0.18 |
C41-C35-C4 | 120.4 | 120.7 | -0.3 | 1.7 | 1605 | 0.16 |
C20-C21-C16 | 109.7 | 109.8 | -0.2 | 1.5 | 90 | 0.10 |
C35-C37-C38 | 120.0 | 120.1 | -0.1 | 0.7 | 61 | 0.08 |
C58-C59-C60 | 111.2 | 111.3 | -0.0 | 1.0 | 1421 | 0.05 |
C59-C58-C57 | 110.9 | 110.9 | 0.0 | 1.0 | 1269 | 0.03 |
C21-C16-C17 | 109.5 | 109.5 | -0.0 | 1.2 | 259 | 0.03 |
C20-N19-C18 | 110.5 | 110.5 | -0.0 | 1.3 | 60 | 0.01 |
N54-C50-N49 | 116.5 | 116.5 | 0.0 | 1.4 | 22 | 0.01 |
![]() Mogul dihedrals schematic | ||||
atoms | actual torsion angle in ° | Mogul histogram | Mogul # samples | classification or % Mogul population within ± 10° |
---|---|---|---|---|
…-C35-C4-… | rare | |||
C41-C35-C4-C5 | -128.3 | ![]() | 452 | 6% |
C37-C35-C4-N3 | -131.5 | ![]() | 528 | 19% |
C41-C35-C4-N3 | 47.8 | ![]() | 528 | 16% |
C37-C35-C4-C5 | 52.3 | ![]() | 452 | 9% |
…-C50-N54-… | common | |||
N51-C50-N54-C55 | 1.7 | ![]() | 22 | 45% |
N49-C50-N54-C55 | 176.7 | ![]() | 22 | 55% |
…-C6-C7-… | unusual | |||
N1-C6-C7-C10 | 4.6 | ![]() | 196 | 0% |
…-C6-N1-… | common | |||
C7-C6-N1-C5 | -103.0 | ![]() | 97 | 41% |
C7-C6-N1-C2 | 78.0 | ![]() | 49 | 63% |
Mogul rings schematic | ||
atoms | Mogul # samples | Ring strangeness score‡ in ° |
---|---|---|
C55-C56-C57-C58-C59-C60 | 148 | 0.3 |
N1-C2-N3-C4-C5 | 58 | 0.0 |
C36-C47-C48-N49-C50-N51 | 41 | 0.5 |
C35-C37-C38-C39-C40-C41 | 246 | 0.3 |
‡ 'ring strangeness score' is the RMS difference in torsion angles between the instance of the ring in the ligand in the model, and the nearest instance that mogul finds in the CSD.