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 (-0.877 kcal/mol/HA)
✓ Good fit quality (FQ -8.70)
✓ Good H-bonds (3 bonds)
✗ Very high strain energy (20.2 kcal/mol)
✗ Geometry warnings
✗ Protein contact clashes
ℹ SASA not computed
Score
-28.927
kcal/mol
LE
-0.877
kcal/mol/HA
Fit Quality
-8.70
FQ (Leeson)
HAC
33
heavy atoms
MW
437
Da
LogP
4.18
cLogP
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: excellent
Geometry reliability: low
Reason: geometry warning, clashes, protein contact clashes, strain 20.2 kcal/mol
Interaction summary
Collapsible panels
H-bonds 3
Hydrophobic 24
π–π 3
Clashes 7
Severe clashes 0
| Final rank | 5.844175073635167 | Score | -28.9271 |
|---|---|---|---|
| Inter norm | -0.921659 | Intra norm | 0.045079 |
| Top1000 | no | Excluded | no |
| Contacts | 15 | H-bonds | 3 |
| Artifact reason | geometry warning; 18 clashes; 7 protein contact clashes; high strain Δ 25.2 | ||
| Residues | A:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR57;A:TYR122;A:VAL116;A: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 | ||
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 | H-bonds | 5 |
| IFP residues | A:ALA10; A:ASN65; A:ASP22; A:GLN36; A:GLU31; A:GLY117; A:GLY21; A:ILE61; A:ILE8; A:LEU23; A:LEU68; A:NAP201; A:PHE32; A:PHE35; A:PRO62; A:SER60; A:THR137; A:THR57; A:TYR122; A:VAL116; A:VAL9 | ||
| Current overlap | 12 | Native recall | 0.57 |
| Jaccard | 0.50 | RMSD | - |
| H-bond strict | 1 | Strict recall | 0.20 |
| H-bond same residue+role | 2 | Role recall | 0.40 |
| H-bond same residue | 2 | Residue recall | 0.40 |
Hydrogen bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.
π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1648 | 3.0917091888545114 | -0.808723 | -23.7173 | 3 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1654 | 3.5503595216331063 | -0.715931 | -21.2684 | 6 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1652 | 3.899514706961056 | -0.809808 | -29.0159 | 2 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1115 | 3.9536502701185876 | -0.553721 | -19.1695 | 1 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1748 | 5.559804803632841 | -0.713098 | -22.6903 | 6 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2010 | 5.809167654361326 | -0.596559 | -19.3192 | 4 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 2643 | 5.844175073635167 | -0.921659 | -28.9271 | 3 | 15 | 12 | 0.57 | 0.40 | - | no | Current |
| 1498 | 6.1518819452543685 | -0.699602 | -20.841 | 4 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1651 | 6.277196538352774 | -0.755436 | -28.5321 | 4 | 19 | 0 | 0.00 | 0.00 | - | no | Open |
| 1559 | 6.348709506869044 | -0.687453 | -23.9373 | 6 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1429 | 6.505803819333837 | -0.991555 | -32.4439 | 5 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 1496 | 6.506471845178265 | -0.72065 | -20.0599 | 2 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2646 | 7.0714349166828825 | -0.654685 | -19.4566 | 1 | 17 | 16 | 0.76 | 0.20 | - | no | Open |
| 2008 | 7.364709746256086 | -0.555363 | -24.0255 | 6 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 2642 | 6.315102218631728 | -0.808384 | -26.2417 | 2 | 19 | 16 | 0.76 | 0.00 | - | yes | Open |
| 2007 | 6.491088175764727 | -0.505554 | -20.5338 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1499 | 6.5167630390167 | -0.705622 | -26.6011 | 4 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1552 | 6.597086369317952 | -0.794132 | -21.5874 | 7 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2009 | 6.653446611571025 | -0.557895 | -16.5312 | 7 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1558 | 6.678330882644448 | -0.799397 | -22.4478 | 7 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2004 | 6.7923293377145715 | -0.596372 | -17.9081 | 5 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1649 | 6.835700370870039 | -0.770505 | -23.6231 | 4 | 19 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1113 | 6.980805401148312 | -0.61059 | -20.2598 | 1 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1556 | 7.108992146521354 | -0.78168 | -27.6998 | 8 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1428 | 7.220655109053814 | -0.972651 | -28.825 | 5 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2641 | 7.375822773926662 | -0.818254 | -25.6571 | 4 | 18 | 16 | 0.76 | 0.00 | - | yes | Open |
| 1749 | 7.393276237433897 | -0.535706 | -14.8324 | 5 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1430 | 7.455174221474599 | -0.938769 | -28.0078 | 3 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2647 | 7.51304747309998 | -0.745132 | -24.4126 | 2 | 17 | 14 | 0.67 | 0.00 | - | yes | Open |
| 1435 | 7.590832498330771 | -0.944722 | -32.0431 | 6 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1500 | 7.635014056050449 | -0.647989 | -26.3341 | 3 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1753 | 7.825669032553609 | -0.521598 | -15.3231 | 5 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2006 | 7.872880266439202 | -0.528799 | -19.0062 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1497 | 7.889720144799245 | -0.726415 | -17.7638 | 7 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1553 | 8.25689086894825 | -0.864096 | -29.2758 | 8 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1433 | 8.305455717663941 | -0.991038 | -41.7776 | 2 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2005 | 8.362558218189957 | -0.570056 | -16.5269 | 5 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1112 | 8.38381912969064 | -0.857079 | -20.976 | 6 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1751 | 8.465553110770937 | -0.566669 | -21.2317 | 5 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1116 | 8.490492393603189 | -0.756373 | -20.2099 | 6 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1114 | 8.529231410506352 | -0.693664 | -21.2094 | 6 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1647 | 8.567899465645324 | -0.718713 | -23.5631 | 2 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1432 | 8.704161443974678 | -0.861915 | -30.1173 | 4 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1501 | 8.852885465185391 | -0.641943 | -20.4619 | 1 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1495 | 8.887230099008619 | -0.749058 | -19.6099 | 4 | 21 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1555 | 8.946832841750968 | -0.807639 | -27.6852 | 10 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1754 | 9.516903175550267 | -0.69105 | -20.1926 | 5 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1117 | 9.709225435209193 | -0.57088 | -15.4818 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2003 | 9.721804449746022 | -0.516227 | -15.2677 | 7 | 13 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1554 | 10.01182282996333 | -0.738903 | -21.7306 | 6 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1653 | 10.013694115908303 | -0.684834 | -22.8674 | 2 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1747 | 10.094526999905822 | -0.572746 | -20.8377 | 2 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1752 | 10.350101932512336 | -0.747623 | -32.1977 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2645 | 10.951093986636147 | -0.851317 | -30.3192 | 6 | 18 | 15 | 0.71 | 0.00 | - | yes | Open |
| 1434 | 10.984014942195795 | -0.900603 | -27.5199 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1557 | 11.170446813304496 | -0.804668 | -34.2747 | 6 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1650 | 11.522436108903975 | -0.731109 | -22.7701 | 6 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1502 | 12.119649075984697 | -0.698077 | -23.0927 | 4 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1431 | 12.779154317541945 | -0.942074 | -27.0008 | 11 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1750 | 14.007353960206071 | -0.734813 | -23.5059 | 9 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2640 | 15.619596281391601 | -0.777627 | -20.307 | 6 | 20 | 16 | 0.76 | 0.20 | - | yes | Open |
| 2644 | 16.308819441641933 | -0.893675 | -32.0346 | 8 | 19 | 16 | 0.76 | 0.20 | - | yes | Open |
Molecular metrics
FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-28.927kcal/mol
Ligand efficiency (LE)
-0.8766kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-8.697
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
33HA
Physicochemical properties
Molecular weight
437.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
4.18
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
20.18kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
117.92kcal/mol
Minimised FF energy
97.74kcal/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.