Molecular metrics status: done
Cached molecular metrics are available for this pose.
Metrics cached · SASA missing
3D complex viewer
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Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject
No SASA yet
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA missing
Strain ΔE
24867.6 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.81, Jaccard 0.81, H-bond role recall 0.60
Reason: strain 24867.6 kcal/mol
strain ΔE 24867.6 kcal/mol
1 protein-contact clashes
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-4.974 kcal/mol/HA)
✓ Good fit quality (FQ -46.41)
✓ Strong H-bond network (6 bonds)
✗ Extreme strain energy (24867.6 kcal/mol)
✗ Geometry warnings
✗ Excluded by docking heuristics
ℹ SASA not computed
Score
-134.305
kcal/mol
LE
-4.974
kcal/mol/HA
Fit Quality
-46.41
FQ (Leeson)
HAC
27
heavy atoms
MW
360
Da
LogP
3.51
cLogP
Interaction summary
HB 6
HY 23
PI 3
CLASH 1
Interaction summary
HB 6
HY 23
PI 3
CLASH 1
| Final rank | 73.829 | Score | -134.305 |
|---|---|---|---|
| Inter norm | -0.695 | Intra norm | -4.279 |
| Top1000 | no | Excluded | yes |
| Contacts | 17 | H-bonds | 6 |
| Artifact reason | excluded; hard geometry fail; 16 severe clashes; 1 protein clash; very favorable intra outlier | ||
| Residues |
ALA10
ASN65
GLN36
GLU31
ILE61
ILE8
LEU23
LEU68
NAP201
PHE32
PHE35
PRO62
THR137
THR57
TYR122
VAL116
VAL9
| ||
Protein summary
200 residues
| Protein target | T02 | Atoms | 3128 |
|---|---|---|---|
| Residues | 200 | Chains | 2 |
| Residue summary | LYS:374; LEU:361; GLU:240; VAL:224; ARG:192; PHE:180; ILE:171; PRO:168; ASN:140; SER:132; TYR:126; GLN:119; ASP:108; MET:102; THR:98; GLY:91 | ||
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:NAP201
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 5SD8 | Contacts | 21 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA10
ASN65
ASP22
GLN36
GLU31
GLY117
GLY21
ILE61
ILE8
LEU23
LEU68
NAP201
PHE32
PHE35
PRO62
SER60
THR137
THR57
TYR122
VAL116
VAL9
| ||
| Current overlap | 17 | Native recall | 0.81 |
| Jaccard | 0.81 | RMSD | - |
| HB strict | 3 | Strict recall | 0.60 |
| HB same residue+role | 3 | HB role recall | 0.60 |
| HB same residue | 3 | HB residue recall | 0.60 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 2015 | 4.013561482819326 | -0.591847 | -21.7497 | 8 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 2693 | 5.676701789342482 | -0.869597 | -28.2395 | 4 | 18 | 17 | 0.81 | 0.00 | - | no | Open |
| 1847 | 5.688979593326996 | -0.797166 | -18.0817 | 7 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 2023 | 5.992374729253024 | -0.64671 | -22.1623 | 7 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1634 | 6.100992400694079 | -1.00874 | -28.489 | 13 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 2011 | 6.1184066834317505 | -0.739733 | -18.5311 | 5 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 2024 | 6.878679082056438 | -0.713127 | -15.9914 | 6 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1839 | 7.120103435069344 | -0.801139 | -27.5511 | 6 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 2697 | 5.703803767114914 | -0.824235 | -26.8505 | 7 | 16 | 16 | 0.76 | 0.40 | - | yes | Open |
| 2694 | 5.779721582832339 | -0.869341 | -28.7388 | 8 | 15 | 13 | 0.62 | 0.20 | - | yes | Open |
| 1841 | 6.531325908869158 | -0.906626 | -28.4235 | 8 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2021 | 6.682429019846678 | -0.728048 | -20.0222 | 4 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2017 | 6.7726556134617795 | -0.647476 | -23.1988 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1633 | 6.856101480184993 | -0.902736 | -24.9149 | 10 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2704 | 7.035887141637715 | -0.77899 | -20.5469 | 5 | 17 | 17 | 0.81 | 0.00 | - | yes | Open |
| 1845 | 7.207348890207818 | -0.844625 | -26.0157 | 8 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2705 | 7.397335715337924 | -0.882181 | -26.9153 | 7 | 17 | 17 | 0.81 | 0.00 | - | yes | Open |
| 2692 | 7.589925683352321 | -0.867495 | -24.3881 | 6 | 16 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1834 | 7.628391489665466 | -0.880804 | -24.7838 | 8 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2025 | 7.638337153560281 | -0.66228 | -20.2917 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1846 | 7.678031950659131 | -0.79959 | -21.7249 | 7 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1632 | 7.732444353048284 | -0.863613 | -21.3729 | 8 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2013 | 7.764143971758522 | -0.871048 | -16.3839 | 6 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1625 | 7.826603887932953 | -0.912305 | -25.1735 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1626 | 7.890432376990258 | -1.06575 | -28.3487 | 13 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1848 | 7.9145919977565296 | -0.849558 | -22.3742 | 8 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1640 | 7.997192486529606 | -0.979668 | -28.9218 | 8 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2701 | 8.0309215903258 | -0.797754 | -17.0449 | 3 | 18 | 18 | 0.86 | 0.00 | - | yes | Open |
| 1631 | 8.041128547575017 | -1.09653 | -30.5526 | 13 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2020 | 8.054756656066722 | -0.86934 | -20.7884 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1835 | 8.156460968508604 | -0.813485 | -26.9481 | 7 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1630 | 8.229475859495855 | -0.987254 | -30.3061 | 14 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1637 | 8.249104394690303 | -0.927614 | -22.892 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1627 | 8.256841618158093 | -1.12909 | -30.2411 | 12 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2700 | 8.320665254060112 | -0.751552 | -23.7965 | 5 | 16 | 15 | 0.71 | 0.20 | - | yes | Open |
| 1843 | 8.3560293341596 | -0.837388 | -24.8077 | 8 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2016 | 8.457753653870519 | -0.750498 | -21.5736 | 3 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2010 | 8.508895940782335 | -0.667521 | -20.11 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1639 | 8.675011908201673 | -1.0575 | -28.6237 | 11 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2698 | 8.73176231841157 | -0.912367 | -25.1857 | 4 | 15 | 15 | 0.71 | 0.00 | - | yes | Open |
| 2706 | 8.830013497974262 | -0.852632 | -24.2871 | 5 | 17 | 15 | 0.71 | 0.00 | - | yes | Open |
| 2018 | 8.928566655596029 | -0.603088 | -19.6421 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1836 | 8.946928384816857 | -0.931548 | -28.9555 | 6 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1635 | 9.836523559570896 | -0.963444 | -27.6834 | 11 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1840 | 10.266525312809266 | -0.753064 | -17.2154 | 7 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2702 | 10.34206733810221 | -0.944684 | -27.5288 | 4 | 19 | 14 | 0.67 | 0.20 | - | yes | Open |
| 1844 | 10.86472635389758 | -0.83482 | -25.7068 | 6 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2699 | 11.147382730860096 | -0.968749 | -29.3933 | 5 | 17 | 13 | 0.62 | 0.20 | - | yes | Open |
| 1628 | 57.39794347887732 | -0.940317 | -29.8744 | 9 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2695 | 57.57992108934181 | -0.878009 | -26.3837 | 7 | 16 | 13 | 0.62 | 0.20 | - | yes | Open |
| 1849 | 57.793642814035145 | -0.94961 | -26.1854 | 8 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2012 | 57.97357805637559 | -0.843368 | -18.668 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2707 | 58.20776233701451 | -0.901909 | -26.695 | 7 | 20 | 18 | 0.86 | 0.00 | - | yes | Open |
| 2022 | 58.241257073442114 | -0.579562 | -19.9014 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1837 | 58.26897919480305 | -0.982443 | -28.6458 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2019 | 58.38589946587837 | -0.746029 | -15.8664 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1638 | 59.26315212692738 | -0.960227 | -23.1958 | 10 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1842 | 60.65587087195473 | -0.833175 | -25.3833 | 6 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1636 | 60.83507058271324 | -0.923093 | -29.0402 | 9 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2703 | 65.46095185944034 | -0.804289 | -25.1271 | 6 | 20 | 15 | 0.71 | 0.20 | - | yes | Open |
| 1838 | 71.57695219114134 | -0.527692 | -132.138 | 6 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2696 | 73.82926391584701 | -0.695346 | -134.305 | 6 | 17 | 17 | 0.81 | 0.60 | - | yes | Current |
| 2014 | 74.16138271627486 | -0.586257 | -128.401 | 4 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1629 | 75.42750553105368 | -0.665954 | -130.19 | 10 | 11 | 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
-134.305kcal/mol
Ligand efficiency (LE)
-4.9743kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-46.408
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
360.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.51
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
24867.62kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
25919.05kcal/mol
Minimised FF energy
1051.43kcal/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.