FAIRMol

OHD_MAC_7

Pose ID 3730 Compound 243 Pose 344

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
T06
T. brucei DHFR T. brucei
Ligand OHD_MAC_7
PDB8RHT↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Weak or marginal quality
Binding strong Geometry high Native strong SASA done
Strain ΔE
27.7 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.81, Jaccard 0.77, H-bond role recall 0.50
Burial
95%
Hydrophobic fit
81%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.835 kcal/mol/HA) ✓ Good fit quality (FQ -7.79) ✓ Good H-bonds (4 bonds) ✓ Deep burial (95% SASA buried) ✓ Lipophilic contacts well-matched (81%) ✗ High strain energy (27.7 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (15)
Score
-22.542
kcal/mol
LE
-0.835
kcal/mol/HA
Fit Quality
-7.79
FQ (Leeson)
HAC
27
heavy atoms
MW
360
Da
LogP
2.42
cLogP
Strain ΔE
27.7 kcal/mol
SASA buried
95%
Lipo contact
81% BSA apolar/total
SASA unbound
617 Ų
Apolar buried
476 Ų

Interaction summary

HB 4 HY 24 PI 4 CLASH 1

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 rank3.624Score-22.542
Inter norm-0.981Intra norm0.146
Top1000noExcludedno
Contacts18H-bonds4
Artifact reasongeometry warning; 15 clashes; 2 protein clashes; moderate strain Δ 27.7
Residues
ALA34 ARG59 ASP54 ILE160 ILE47 LEU90 LEU97 MET55 NDP301 PHE233 PHE58 PHE94 PRO91 THR184 TYR166 TYR57 VAL32 VAL33

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name8RHTContacts21
PoseOpen native poseHB0
IFP residues
ALA34 ASP54 HIS182 ILE160 ILE47 LEU90 LEU97 MET55 NDP301 PHE233 PHE58 PHE94 PRO91 SER89 THR184 THR86 TRP49 TYR166 TYR57 VAL32 VAL33
Current overlap17Native recall0.81
Jaccard0.77RMSD-
HB strict2Strict recall0.40
HB same residue+role2HB role recall0.50
HB same residue3HB residue recall0.75

Protein summary

223 residues
Protein targetT06Atoms3452
Residues223Chains1
Residue summaryARG:408; VAL:352; LYS:308; LEU:304; PRO:238; ILE:209; GLU:195; THR:182; SER:176; ALA:160; PHE:140; ASN:126; GLY:126; ASP:108; GLN:85; NDP:74

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:NDP301

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
24 0.7549739333923433 -1.59413 -34.7747 10 20 0 0.00 0.00 - no Open
329 0.8698098052673956 -1.45049 -32.341 12 17 0 0.00 0.00 - no Open
317 0.8946384457594485 -1.58597 -34.0011 11 20 0 0.00 0.00 - no Open
28 1.0656347282420564 -1.45916 -33.2626 11 19 0 0.00 0.00 - no Open
356 1.3049353307334395 -0.979504 -15.9888 7 14 0 0.00 0.00 - no Open
18 1.588420314889381 -0.911019 -18.1341 8 13 0 0.00 0.00 - no Open
422 1.6628478945064362 -1.05644 -21.9746 9 14 0 0.00 0.00 - no Open
20 3.0361155172718495 -1.0181 -22.5996 8 16 0 0.00 0.00 - no Open
23 3.1202537945072804 -1.07531 -24.183 8 16 0 0.00 0.00 - no Open
27 3.3132689308519394 -0.966783 -22.6379 4 18 17 0.81 0.50 - no Open
356 3.328134667714495 -0.944168 -25.3759 8 17 1 0.05 0.00 - no Open
344 3.624100808087315 -0.981092 -22.542 4 18 17 0.81 0.50 - no Current
388 4.022832904360227 -0.998263 -23.0614 8 15 0 0.00 0.00 - no Open
13 4.626933943246996 -0.776058 -21.6728 5 15 0 0.00 0.00 - no Open
28 4.830200145190352 -0.821899 -16.9858 6 13 0 0.00 0.00 - no Open
345 4.977153414468411 -0.945005 -21.6885 10 15 0 0.00 0.00 - no Open
317 5.527148258279148 -1.01223 -15.9467 14 19 0 0.00 0.00 - no Open
317 5.568677730743583 -1.13532 -21.0205 16 22 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 -22.542kcal/mol
Ligand efficiency (LE) -0.8349kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.789
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 360.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.42
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 27.67kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 118.93kcal/mol
Minimised FF energy 91.27kcal/mol

SASA & burial

✓ computed
SASA (unbound) 617.0Ų
Total solvent-accessible surface area of free ligand
BSA total 585.5Ų
Buried surface area upon binding
BSA apolar 475.9Ų
Hydrophobic contacts buried
BSA polar 109.6Ų
Polar contacts buried
Fraction buried 94.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 81.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1730.7Ų
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 1808.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 576.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)