Molecular metrics status: done
Cached molecular metrics are available for this pose.
Metrics cached · SASA missing
3D complex viewer
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak
No SASA yet
Weak or marginal quality
Binding strong
Geometry high
Native mixed
SASA missing
Strain ΔE
29.8 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.47, Jaccard 0.39, H-bond role recall 0.20
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.404 kcal/mol/HA)
✓ Good fit quality (FQ -3.72)
✓ Good H-bonds (3 bonds)
✗ High strain energy (29.8 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (5)
✗ Excluded by docking heuristics
ℹ SASA not computed
Score
-10.507
kcal/mol
LE
-0.404
kcal/mol/HA
Fit Quality
-3.72
FQ (Leeson)
HAC
26
heavy atoms
MW
375
Da
LogP
2.36
cLogP
Interaction summary
HB 3
HY 23
PI 4
CLASH 1
Interaction summary
HB 3
HY 23
PI 4
CLASH 1
| Final rank | 6.389 | Score | -10.507 |
|---|---|---|---|
| Inter norm | -0.355 | Intra norm | -0.049 |
| Top1000 | no | Excluded | yes |
| Contacts | 13 | H-bonds | 3 |
| Artifact reason | excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 30.4 | ||
| Residues |
GLY190
HIS241
LEU188
LEU189
LEU226
LEU229
MET233
PHE113
PRO115
PRO117
TYR191
VAL237
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 | ||
Receptor context
1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1
Excluded HETATM 0
Kept cofactors / ions
A:NDP302
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 | HB | 0 |
| IFP residues |
ARG17
ASP181
GLY225
HIS241
LEU188
LEU226
LEU229
LYS198
MET233
NDP302
PHE113
PRO115
SER111
SER112
SER227
TYR191
TYR194
VAL230
ARG287
| ||
| Current overlap | 9 | Native recall | 0.47 |
| Jaccard | 0.39 | RMSD | - |
| HB strict | 1 | Strict recall | 0.17 |
| HB same residue+role | 1 | HB role recall | 0.20 |
| HB same residue | 1 | HB residue recall | 0.20 |
HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | 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 | Open |
| 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 | Current |
| 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
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-10.507kcal/mol
Ligand efficiency (LE)
-0.4041kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-3.723
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)
29.82kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
106.05kcal/mol
Minimised FF energy
76.23kcal/mol
SASA & burial
not yet run
SASA has not been computed yet for this pose. Queue a background recompute to populate SASA burial metrics without blocking the page.