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
Strong hit
SASA cached
Strong candidate with consistent geometry
Binding strong
Geometry high
Native strong
SASA done
Strain ΔE
11.8 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.94, Jaccard 0.94, H-bond role recall 0.64
Reason: no major geometry red flags detected
2 protein-contact clashes
40% of hydrophobic surface appears solvent-exposed (2/5 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Strong hit
Multiple positive indicators. High-priority candidate for follow-up.
✓ Excellent LE (-2.317 kcal/mol/HA)
✓ Good fit quality (FQ -15.33)
✓ Strong H-bond network (14 bonds)
✓ Deep burial (96% SASA buried)
✗ Moderate strain (11.8 kcal/mol)
Score
-27.802
kcal/mol
LE
-2.317
kcal/mol/HA
Fit Quality
-15.33
FQ (Leeson)
HAC
12
heavy atoms
MW
171
Da
LogP
-1.46
cLogP
Interaction summary
HB 14
HY 2
PI 2
CLASH 2
⚠ Exposure 40%
Interaction summary
HB 14
HY 2
PI 2
CLASH 2
⚠ Exposure 40%
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
40% of hydrophobic surface appears solvent-exposed (2/5 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 5
Buried (contacted) 3
Exposed 2
LogP -1.46
H-bonds 14
Exposed fragments:
aliphatic chain/group (2 atoms exposed)
| Final rank | 1.387 | Score | -27.802 |
|---|---|---|---|
| Inter norm | -2.366 | Intra norm | 0.049 |
| Top1000 | no | Excluded | no |
| Contacts | 16 | H-bonds | 14 |
| Artifact reason | 2 protein clashes | ||
| Residues |
ALA15
ARG116
ARG140
ARG144
ASN106
ASP13
CYS72
GLY73
GLY75
GLY77
HIS105
HIS14
HIS141
ILE76
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 | 0.94 | RMSD | - |
| HB strict | 7 | Strict recall | 0.54 |
| HB same residue+role | 7 | HB role recall | 0.64 |
| HB same residue | 8 | HB residue recall | 0.73 |
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 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 356 | 1.3869476493578916 | -2.36596 | -27.8015 | 14 | 16 | 16 | 0.94 | 0.64 | - | no | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-27.802kcal/mol
Ligand efficiency (LE)
-2.3168kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-15.326
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
12HA
Physicochemical properties
Molecular weight
171.2Da
Lipinski: ≤ 500 Da
LogP (cLogP)
-1.46
Lipinski: ≤ 5
Rotatable bonds
5
Conformational strain (MMFF94s)
Strain energy (ΔE)
11.79kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
24.27kcal/mol
Minimised FF energy
12.48kcal/mol
SASA & burial
✓ computed
SASA (unbound)
358.0Ų
Total solvent-accessible surface area of free ligand
BSA total
344.2Ų
Buried surface area upon binding
BSA apolar
169.3Ų
Hydrophobic contacts buried
BSA polar
175.0Ų
Polar contacts buried
Fraction buried
96.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio
49.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA
-1941.1Ų
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
645.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)