Molecular metrics status: done
Cached molecular metrics are available for this pose.
Metrics cached · SASA missing
py3Dmol interaction viewer
Left: interactive complex viewer. Right: clickable PLIP-like interaction summary. Clicking an interaction thickens and highlights it in the 3D view.
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.535 kcal/mol/HA)
✓ Good fit quality (FQ -4.93)
✓ Good H-bonds (5 bonds)
✗ Very high strain energy (32.5 kcal/mol)
✗ Geometry warnings
ℹ SASA not computed
Score
-13.915
kcal/mol
LE
-0.535
kcal/mol/HA
Fit Quality
-4.93
FQ (Leeson)
HAC
26
heavy atoms
MW
375
Da
LogP
2.36
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: mixed
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, strain 32.5 kcal/mol
Interaction summary
Collapsible panels
H-bonds 5
Hydrophobic 9
π–π 0
Clashes 3
Severe clashes 1
| Final rank | 4.821350123725459 | Score | -13.9155 |
|---|---|---|---|
| Inter norm | -0.445194 | Intra norm | -0.0900175 |
| Top1000 | no | Excluded | yes |
| Contacts | 11 | H-bonds | 5 |
| Artifact reason | excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 32.6 | ||
| Residues | A:ASP232;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:PHE113;A:PRO115;A:TYR191;A:VAL230;D:ARG287 | ||
Protein summary
308 residues
| Protein target | T04 | Atoms | 4210 |
|---|---|---|---|
| Residues | 308 | Chains | 3 |
| Residue summary | LEU:494; ALA:421; ARG:384; VAL:368; THR:295; TYR:231; SER:198; PRO:196; ILE:190; LYS:176; ASN:154; GLU:150; GLY:126; PHE:120; HIS:119; ASP:108 | ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 7PXX | Contacts | 19 |
|---|---|---|---|
| Pose | Open native pose | H-bonds | 8 |
| IFP residues | A:ARG17; A:ASP181; A:GLY225; A:HIS241; A:LEU188; A:LEU226; A:LEU229; A:LYS198; A:MET233; A:NDP302; A:PHE113; A:PRO115; A:SER111; A:SER112; A:SER227; A:TYR191; A:TYR194; A:VAL230; D:ARG287 | ||
| Current overlap | 10 | Native recall | 0.53 |
| Jaccard | 0.50 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.17 |
| H-bond same residue+role | 1 | Role recall | 0.20 |
| H-bond same residue | 1 | Residue recall | 0.20 |
Hydrogen bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
π–π interactions
No π–π interactions detected for this pose.
Hydrophobic contacts
Clashes
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | Contacts | Native overlap | Native recall | HB role recall | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2298 | 2.6677034637500725 | -0.658265 | -22.7189 | 4 | 7 | 0 | 0.00 | 0.00 | - | no | Open |
| 2306 | 2.750509378313974 | -0.521267 | -16.5607 | 3 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1613 | 2.9679257382136015 | -0.374643 | -14.0856 | 2 | 10 | 7 | 0.37 | 0.00 | - | no | Open |
| 2297 | 2.9845520091747617 | -0.563661 | -16.2794 | 7 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 2311 | 3.034358575654679 | -0.471409 | -15.0792 | 6 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 2303 | 3.1580178110278108 | -0.783442 | -20.2173 | 7 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1621 | 3.18589487820034 | -0.351123 | -12.7958 | 3 | 11 | 7 | 0.37 | 0.00 | - | no | Open |
| 2307 | 3.2138406827009662 | -0.505669 | -15.265 | 4 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 2299 | 3.4340348823170115 | -0.69431 | -20.8177 | 6 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 1917 | 3.550918223710287 | -0.952882 | -24.1188 | 2 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1924 | 3.5738000505406307 | -0.945187 | -26.4518 | 10 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1617 | 4.059523475815009 | -0.455116 | -15.4438 | 3 | 11 | 8 | 0.42 | 0.00 | - | no | Open |
| 2300 | 4.087164241957928 | -0.624573 | -17.8538 | 4 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 2181 | 4.179391510526076 | -0.58854 | -17.313 | 4 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2305 | 4.2783973332945475 | -0.530957 | -14.5058 | 5 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1908 | 4.480523305686798 | -1.04311 | -20.4245 | 9 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2191 | 4.496058000925784 | -0.84101 | -21.5086 | 7 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1916 | 4.524081373833663 | -1.12885 | -25.9408 | 7 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1922 | 4.616441285625714 | -0.874697 | -23.1538 | 8 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 1920 | 4.676111258539777 | -1.14591 | -32.2495 | 9 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2309 | 4.821635113354825 | -0.466922 | -14.0888 | 5 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 2185 | 4.876354185075684 | -0.608517 | -18.1563 | 3 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 2308 | 4.992811296007312 | -0.634007 | -12.6554 | 4 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 1618 | 5.080291985761531 | -0.423904 | -14.2781 | 3 | 11 | 9 | 0.47 | 0.20 | - | no | Open |
| 2192 | 5.526765777704677 | -0.773622 | -27.4588 | 10 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1907 | 5.587345556395235 | -1.06932 | -23.1949 | 10 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 1900 | 6.0276563258047755 | -1.16551 | -23.1038 | 12 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2045 | 6.765470282494746 | -0.997788 | -28.9804 | 9 | 17 | 0 | 0.00 | 0.00 | - | no | Open |
| 2296 | 53.37221182616406 | -0.768685 | -18.1179 | 5 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 2304 | 53.608919967315394 | -0.613 | -13.1708 | 4 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1612 | 4.381117185751849 | -0.420336 | -15.5392 | 1 | 11 | 10 | 0.53 | 0.00 | - | yes | Open |
| 1625 | 4.821350123725459 | -0.445194 | -13.9155 | 5 | 11 | 10 | 0.53 | 0.20 | - | yes | Current |
| 2302 | 4.895388359595507 | -0.519003 | -17.9461 | 4 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1912 | 5.039316267359537 | -1.00483 | -25.7535 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1616 | 5.170738448666141 | -0.422858 | -10.4347 | 0 | 11 | 11 | 0.58 | 0.00 | - | yes | Open |
| 2172 | 5.3390756881795856 | -0.975344 | -21.3145 | 8 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1919 | 5.434257203153248 | -1.09856 | -22.2045 | 10 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2174 | 5.511764687442145 | -0.625939 | -16.7655 | 2 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1902 | 5.630567537053237 | -0.92003 | -21.9412 | 6 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1623 | 5.8288885845573475 | -0.638187 | -15.9081 | 2 | 12 | 11 | 0.58 | 0.00 | - | yes | Open |
| 1923 | 5.864979229746702 | -1.23435 | -27.3576 | 12 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2194 | 5.927566468026702 | -0.680355 | -17.2449 | 3 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2051 | 6.053396497266249 | -0.901968 | -27.7205 | 13 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1624 | 6.070137468765826 | -0.518873 | -14.9005 | 1 | 12 | 11 | 0.58 | 0.20 | - | yes | Open |
| 2043 | 6.381612065861738 | -0.970733 | -27.2792 | 13 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1622 | 6.3893982269164225 | -0.355082 | -10.5073 | 3 | 13 | 9 | 0.47 | 0.20 | - | yes | Open |
| 2190 | 6.417768834844766 | -0.578027 | -15.5097 | 1 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2176 | 6.478739717944036 | -0.743138 | -17.1921 | 6 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1905 | 6.617086504604854 | -0.930072 | -22.4767 | 3 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1614 | 6.680624418554426 | -0.441025 | -13.9479 | 2 | 11 | 10 | 0.53 | 0.20 | - | yes | Open |
| 2175 | 6.731892497332459 | -0.92112 | -21.9881 | 6 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2189 | 6.824542230227839 | -0.585717 | -17.4599 | 3 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1901 | 6.896311313757925 | -1.21307 | -35.0679 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2044 | 6.989994764864935 | -0.873434 | -21.1262 | 12 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2180 | 7.277461634943313 | -0.784717 | -18.3466 | 7 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2056 | 7.360889702423946 | -0.86958 | -24.9811 | 10 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2179 | 7.524279351170433 | -0.831906 | -20.0475 | 5 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2054 | 7.531424713619112 | -0.60093 | -16.7342 | 9 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1915 | 7.577789854350557 | -1.0176 | -31.1107 | 10 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2173 | 7.706817383927939 | -0.727578 | -17.7891 | 6 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1910 | 7.7422434891012255 | -0.747677 | -17.1323 | 5 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2177 | 7.777516316882465 | -0.709844 | -20.5324 | 2 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2167 | 7.778937801091088 | -0.911586 | -19.6782 | 9 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2052 | 7.893269672952159 | -0.789502 | -20.4165 | 10 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2058 | 7.985070798594231 | -0.649554 | -16.3589 | 8 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1925 | 8.216376632798024 | -0.856888 | -21.676 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2050 | 8.298165168354142 | -0.604852 | -18.0022 | 10 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2055 | 8.351718263584827 | -1.00382 | -23.418 | 11 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1904 | 8.392795366508452 | -1.14281 | -27.0962 | 11 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2049 | 8.50326544012737 | -0.842452 | -22.9939 | 11 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2048 | 8.534426270037601 | -0.899195 | -20.3356 | 5 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1914 | 8.776662557546942 | -0.676322 | -16.2686 | 8 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2183 | 8.858923698986347 | -0.943085 | -28.9986 | 9 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2188 | 9.770272359686498 | -0.932798 | -23.2246 | 6 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2170 | 10.622870869816254 | -0.673838 | -17.7764 | 4 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2168 | 10.7215026329293 | -0.733978 | -16.0802 | 5 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1911 | 10.800565018739348 | -0.910835 | -17.4623 | 9 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2186 | 10.903523465675665 | -0.625086 | -11.6832 | 4 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1903 | 11.45263128079415 | -1.18063 | -24.7856 | 6 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1619 | 11.997765083215386 | -0.917391 | -10.8345 | 8 | 12 | 12 | 0.63 | 0.20 | - | yes | Open |
| 2310 | 54.21448333961681 | -0.601286 | -19.4645 | 4 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1626 | 55.50862101148109 | -0.413237 | -12.1913 | 5 | 10 | 9 | 0.47 | 0.20 | - | yes | Open |
| 2193 | 55.517547521145445 | -0.586899 | -17.363 | 5 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2301 | 55.7661778842633 | -0.49066 | -13.789 | 2 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1909 | 56.09643293950211 | -0.904205 | -25.7943 | 5 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1921 | 56.47377227959744 | -0.881143 | -19.9215 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1926 | 56.99425094435762 | -0.860193 | -22.2351 | 8 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2046 | 57.15758523563273 | -0.585745 | -18.2629 | 9 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1899 | 57.36146928856934 | -1.12834 | -24.0899 | 10 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2182 | 57.46344588621467 | -0.565604 | -13.264 | 4 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2047 | 57.5806876475554 | -0.940515 | -26.7888 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1615 | 57.64718609792982 | -0.744894 | -8.42519 | 8 | 13 | 12 | 0.63 | 0.20 | - | yes | Open |
| 2171 | 57.6608514892545 | -0.899245 | -15.683 | 5 | 20 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2187 | 58.26291205848199 | -0.912993 | -17.7227 | 7 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1906 | 58.642921260641714 | -0.985976 | -23.9788 | 6 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2053 | 58.86113337631804 | -0.785136 | -18.6854 | 6 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1913 | 59.112535843240906 | -0.965189 | -26.9438 | 10 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2178 | 59.36125798232092 | -0.586059 | -16.3091 | 3 | 6 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2057 | 60.457646134284644 | -0.689406 | -22.7495 | 6 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1620 | 60.51952587858305 | -0.51152 | -4.03035 | 9 | 13 | 13 | 0.68 | 0.40 | - | yes | Open |
| 2184 | 60.85739675829807 | -0.893116 | -19.7937 | 7 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1611 | 62.220539312170175 | -0.850582 | -2.60119 | 7 | 13 | 12 | 0.63 | 0.20 | - | yes | Open |
| 1918 | 63.51969998764817 | -0.921725 | -20.9104 | 10 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2169 | 66.93323580402036 | -0.656899 | -22.0354 | 9 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-13.915kcal/mol
Ligand efficiency (LE)
-0.5352kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-4.931
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
375.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.36
Lipinski: ≤ 5
Rotatable bonds
6
Conformational strain (MMFF94s)
Strain energy (ΔE)
32.51kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
112.16kcal/mol
Minimised FF energy
79.65kcal/mol
SASA & burial (FreeSASA)
not yet run
SASA has not been computed yet for this pose. Queue a background recompute to populate FreeSASA burial metrics without blocking the page.