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
Reject
SASA cached
Likely artefact or unreliable pose
Binding strong
Geometry medium
Native strong
SASA done
Strain ΔE
27.1 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.94, Jaccard 0.84, H-bond role recall 0.45
Reason: no major geometry red flags detected
4 protein-contact clashes
4 intramolecular clashes
44% of hydrophobic surface appears solvent-exposed (8/18 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Reject
Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.804 kcal/mol/HA)
✓ Good fit quality (FQ -7.50)
✓ Strong H-bond network (11 bonds)
✓ Deep burial (74% SASA buried)
✓ Lipophilic contacts well-matched (85%)
✗ High strain energy (27.1 kcal/mol)
✗ Geometry warnings
✗ Protein-contact clashes (8)
✗ Many internal clashes (11)
Score
-21.707
kcal/mol
LE
-0.804
kcal/mol/HA
Fit Quality
-7.50
FQ (Leeson)
HAC
27
heavy atoms
MW
436
Da
LogP
2.81
cLogP
Interaction summary
HB 11
HY 3
PI 2
CLASH 4
⚠ Exposure 44%
Interaction summary
HB 11
HY 3
PI 2
CLASH 4
⚠ Exposure 44%
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
Partial hydrophobic solvent exposure
44% of hydrophobic surface appears solvent-exposed (8/18 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 18
Buried (contacted) 10
Exposed 8
LogP 2.81
H-bonds 11
Exposed fragments:
phenyl (6/6 atoms exposed)aliphatic chain/group (2 atoms exposed)
| Final rank | 1.683 | Score | -21.707 |
|---|---|---|---|
| Inter norm | -0.945 | Intra norm | 0.141 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 11 |
| Artifact reason | geometry warning; 11 clashes; 8 protein contact clashes; moderate strain Δ 27.1 | ||
| Residues |
ALA15
ARG116
ARG140
ARG144
ASN106
ASP13
ASP44
CYS72
GLY73
GLY75
GLY77
HIS105
HIS14
HIS141
ILE76
SER46
THR74
TYR49
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 6FXW | Contacts | 17 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ALA15
ARG116
ARG140
ARG144
ASN106
ASP13
CYS72
GLY73
GLY75
GLY77
HIS105
HIS14
HIS141
ILE76
LEU101
THR74
TYR49
| ||
| Current overlap | 16 | Native recall | 0.94 |
| Jaccard | 0.84 | RMSD | - |
| HB strict | 6 | Strict recall | 0.46 |
| HB same residue+role | 5 | HB role recall | 0.45 |
| HB same residue | 7 | HB residue recall | 0.64 |
Protein summary
155 residues
| Protein target | T10 | Atoms | 4590 |
|---|---|---|---|
| Residues | 155 | Chains | 1 |
| Residue summary | ILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140 | ||
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 52 | 1.6834613859159464 | -0.944906 | -21.7069 | 11 | 18 | 16 | 0.94 | 0.45 | - | no | Current |
| 97 | 2.8632596488798256 | -0.937167 | -20.0202 | 6 | 20 | 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
-21.707kcal/mol
Ligand efficiency (LE)
-0.8040kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-7.501
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
27HA
Physicochemical properties
Molecular weight
436.3Da
Lipinski: ≤ 500 Da
LogP (cLogP)
2.81
Lipinski: ≤ 5
Rotatable bonds
7
Conformational strain (MMFF94s)
Strain energy (ΔE)
27.07kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
-50.88kcal/mol
Minimised FF energy
-77.95kcal/mol
SASA & burial
✓ computed
SASA (unbound)
678.4Ų
Total solvent-accessible surface area of free ligand
BSA total
504.5Ų
Buried surface area upon binding
BSA apolar
428.4Ų
Hydrophobic contacts buried
BSA polar
76.1Ų
Polar contacts buried
Fraction buried
74.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
84.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-2266.8Ų
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
2417.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA
723.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)