Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
3D complex viewer
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Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak
SASA cached
Weak or marginal quality
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
26.1 kcal/mol
Protein clashes
2
Internal clashes
4
Native overlap
contact recall 0.59, Jaccard 0.53, H-bond role recall 0.67
Reason: no major geometry red flags detected
2 protein-contact clashes
4 intramolecular clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.153 kcal/mol/HA)
✓ Good fit quality (FQ -10.62)
✓ Strong H-bond network (11 bonds)
✓ Deep burial (86% SASA buried)
✓ Lipophilic contacts well-matched (71%)
✗ High strain energy (26.1 kcal/mol)
✗ Geometry warnings
✗ Internal clashes (9)
Score
-29.981
kcal/mol
LE
-1.153
kcal/mol/HA
Fit Quality
-10.62
FQ (Leeson)
HAC
26
heavy atoms
MW
367
Da
LogP
1.58
cLogP
Interaction summary
HB 11
HY 12
PI 2
CLASH 4
Interaction summary
HB 11
HY 12
PI 2
CLASH 4
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
| Final rank | 2.651 | Score | -29.981 |
|---|---|---|---|
| Inter norm | -1.165 | Intra norm | 0.008 |
| Top1000 | no | Excluded | no |
| Contacts | 12 | H-bonds | 11 |
| Artifact reason | geometry warning; 9 clashes; 1 protein clash; 3 cofactor-context clashes; moderate strain Δ 26.1 | ||
| Residues |
ARG17
ASP181
GLY225
LEU226
LEU229
NDP302
PHE113
SER111
SER112
TYR194
VAL230
ARG287
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | ligand | Contacts | 17 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG17
GLY225
HIS241
LEU188
LEU226
LEU229
LYS198
MET233
NDP302
PHE113
PRO115
SER111
SER227
TYR191
TYR194
VAL230
ARG287
| ||
| Current overlap | 10 | Native recall | 0.59 |
| Jaccard | 0.53 | RMSD | - |
| HB strict | 2 | Strict recall | 0.29 |
| HB same residue+role | 4 | HB role recall | 0.67 |
| HB same residue | 4 | HB residue recall | 0.80 |
Protein summary
274 residues
| Protein target | T05 | Atoms | 4108 |
|---|---|---|---|
| Residues | 274 | Chains | 2 |
| 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
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 137 | 1.9022794263099 | -1.34289 | -30.942 | 5 | 20 | 0 | 0.00 | 0.00 | - | no | Open |
| 142 | 1.9730616019824003 | -1.0168 | -23.1832 | 5 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 59 | 2.0234056799141285 | -1.08422 | -20.7112 | 3 | 12 | 12 | 0.71 | 0.33 | - | no | Open |
| 101 | 2.6385765289625702 | -1.01508 | -25.6628 | 7 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 89 | 2.6510408886962784 | -1.16496 | -29.9812 | 11 | 12 | 10 | 0.59 | 0.67 | - | no | Current |
| 113 | 3.5425556775037705 | -0.799775 | -14.3909 | 4 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 109 | 3.6384092401026855 | -0.980049 | -18.0641 | 5 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
| 84 | 3.694269250931205 | -1.32151 | -32.4281 | 13 | 23 | 0 | 0.00 | 0.00 | - | no | Open |
| 60 | 4.823393547826033 | -1.03292 | -21.9275 | 13 | 16 | 0 | 0.00 | 0.00 | - | no | Open |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-29.981kcal/mol
Ligand efficiency (LE)
-1.1531kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-10.624
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
26HA
Physicochemical properties
Molecular weight
367.4Da
Lipinski: ≤ 500 Da
LogP (cLogP)
1.58
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
26.07kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-150.04kcal/mol
Minimised FF energy
-176.12kcal/mol
SASA & burial
✓ computed
SASA (unbound)
586.7Ų
Total solvent-accessible surface area of free ligand
BSA total
505.1Ų
Buried surface area upon binding
BSA apolar
359.4Ų
Hydrophobic contacts buried
BSA polar
145.7Ų
Polar contacts buried
Fraction buried
86.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
71.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1544.4Ų
SASA_nonpolar(complex) − SASA_nonpolar(receptor) − SASA_nonpolar(ligand free). Negative = non-polar surface buried upon binding. Requires full polarity-decomposed SASA computation.
Receptor non-polar SASA
2179.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
1039.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)