FAIRMol

OHD_MAC_36

Pose ID 1750 Compound 220 Pose 395

DB SELECTIONDocking pose analysis is being read from this database.
Compound detail Protein structures Back to compounds
Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
T03
L. major DHFR L. major
Ligand OHD_MAC_36

3D complex viewer

Receptor not available — ligand geometry only, interactions disabled.
Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
30.8 kcal/mol
Protein clashes
0
Internal clashes
14
Native overlap
contact recall 0.85, Jaccard 0.77, H-bond role recall 0.00
Burial
94%
Hydrophobic fit
78%
Reason: 14 internal clashes
14 intramolecular clashes 100% of hydrophobic surface is solvent-exposed (19/19 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.898 kcal/mol/HA) ✓ Good fit quality (FQ -8.66) ✓ Deep burial (94% SASA buried) ✓ Lipophilic contacts well-matched (78%) ✗ Very high strain energy (30.8 kcal/mol) ✗ No H-bonds detected ✗ Geometry warnings ✗ Many internal clashes (14)
Score
-26.943
kcal/mol
LE
-0.898
kcal/mol/HA
Fit Quality
-8.66
FQ (Leeson)
HAC
30
heavy atoms
MW
424
Da
LogP
3.38
cLogP
Strain ΔE
30.8 kcal/mol
SASA buried
94%
Lipo contact
78% BSA apolar/total
SASA unbound
682 Ų
Apolar buried
500 Ų

Interaction summary

HB 0 HY 0 PI 0 CLASH 0 ⚠ Exposure 100%
🚨Solvent-exposed hydrophobic surface — desolvation penalty likely
100% of hydrophobic surface is solvent-exposed (19/19 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Non-polar atoms 19 Buried (contacted) 0 Exposed 19 LogP 3.38 H-bonds 0
Exposed fragments: phenyl (6/6 atoms exposed)phenyl (4/6 atoms exposed)phenyl (4/6 atoms exposed)phenyl (6/6 atoms exposed)aliphatic chain/group (1 atom exposed)
Final rank3.046Score-26.943
Inter norm-0.899Intra norm0.001
Top1000noExcludedno
Contacts19H-bonds4
Artifact reasongeometry warning; 14 clashes; 1 protein clash; high strain Δ 30.8
Residues
ALA32 ARG97 ASP52 ILE45 LEU94 LYS57 LYS95 MET53 NDP301 PHE56 PHE91 PRO88 PRO93 THR180 TYR162 VAL156 VAL30 VAL31 VAL87

Protein summary

225 residues
Protein targetT03Atoms3428
Residues225Chains2
Residue summaryLEU:380; ARG:360; VAL:272; LYS:264; ALA:240; GLU:240; PRO:224; PHE:180; THR:154; ILE:152; SER:132; TYR:126; GLN:119; ASN:98; GLY:84; NDP:74

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
Name3CL9Contacts20
PoseOpen native poseHB0
IFP residues
ALA32 ARG97 ASP52 ILE45 LEU94 LYS57 MET53 NDP301 PHE56 PHE91 PRO88 SER86 THR180 THR54 THR83 TYR162 VAL156 VAL30 VAL31 VAL87
Current overlap17Native recall0.85
Jaccard0.77RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

HB · H-bonds
No hb · h-bonds detected for this pose.

PI · π–π interactions
No pi · π–π interactions detected for this pose.

HY · Hydrophobic contacts
No hy · hydrophobic contacts detected for this pose.

CLASH · Clashes
No clash · clashes detected for this pose.

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
348 1.2100144411566822 -1.1538 -30.0904 8 14 0 0.00 0.00 - no Open
440 1.5676082891596326 -0.944621 -26.2353 6 17 0 0.00 0.00 - no Open
324 1.953134084273393 -1.11057 -27.5044 10 13 0 0.00 0.00 - no Open
366 2.2621186422673074 -0.969443 -20.4956 4 16 1 0.05 0.00 - no Open
395 3.0456434028459523 -0.899025 -26.9428 4 19 17 0.85 0.00 - no Current
404 3.8699170341381035 -0.865306 -16.7738 8 18 0 0.00 0.00 - no Open
441 4.081786304937585 -0.850126 -23.0145 5 13 0 0.00 0.00 - no Open
308 4.168792251622847 -1.07508 -26.8228 10 20 0 0.00 0.00 - no Open
332 4.318025370457191 -1.10906 -19.6858 11 21 0 0.00 0.00 - no Open
346 4.7100997309679045 -1.08757 -25.9544 15 23 0 0.00 0.00 - no Open
362 4.900785009688223 -0.929405 -16.6604 15 17 0 0.00 0.00 - no Open
354 5.137261587746673 -0.910504 -14.9944 8 15 0 0.00 0.00 - no Open
348 5.166887790616978 -0.859874 -15.7312 7 21 0 0.00 0.00 - no Open
309 5.312767912161138 -0.875177 -16.7657 14 15 0 0.00 0.00 - no Open

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -26.943kcal/mol
Ligand efficiency (LE) -0.8981kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.663
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 423.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.38
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 30.83kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 108.58kcal/mol
Minimised FF energy 77.76kcal/mol

SASA & burial

✓ computed
SASA (unbound) 681.6Ų
Total solvent-accessible surface area of free ligand
BSA total 638.4Ų
Buried surface area upon binding
BSA apolar 500.0Ų
Hydrophobic contacts buried
BSA polar 138.4Ų
Polar contacts buried
Fraction buried 93.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 78.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1551.5Ų
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 1820.7Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 796.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)