FAIRMol

OHD_MAC_7

Pose ID 1743 Compound 243 Pose 388

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_7

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
28.5 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.55, Jaccard 0.46, H-bond role recall 0.20
Burial
89%
Hydrophobic fit
80%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.854 kcal/mol/HA) ✓ Good fit quality (FQ -7.97) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (89% SASA buried) ✓ Lipophilic contacts well-matched (80%) ✗ High strain energy (28.5 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (16)
Score
-23.061
kcal/mol
LE
-0.854
kcal/mol/HA
Fit Quality
-7.97
FQ (Leeson)
HAC
27
heavy atoms
MW
360
Da
LogP
2.42
cLogP
Strain ΔE
28.5 kcal/mol
SASA buried
89%
Lipo contact
80% BSA apolar/total
SASA unbound
601 Ų
Apolar buried
432 Ų

Interaction summary

HB 8 HY 19 PI 2 CLASH 2
Final rank4.023Score-23.061
Inter norm-0.998Intra norm0.144
Top1000noExcludedno
Contacts15H-bonds8
Artifact reasongeometry warning; 16 clashes; 2 protein clashes; moderate strain Δ 28.5
Residues
ARG48 ARG97 ILE45 LEU94 LYS57 MET53 PHE56 PHE91 PRO88 SER44 SER86 THR83 TRP47 VAL49 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

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

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
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 overlap11Native recall0.55
Jaccard0.46RMSD-
HB strict2Strict recall0.29
HB same residue+role1HB role recall0.20
HB same residue1HB residue recall0.20

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

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 1 0.05 0.00 - 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 1 0.05 0.00 - no Open
388 4.022832904360227 -0.998263 -23.0614 8 15 11 0.55 0.20 - no Current
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 -23.061kcal/mol
Ligand efficiency (LE) -0.8541kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.969
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) 28.49kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 118.65kcal/mol
Minimised FF energy 90.16kcal/mol

SASA & burial

✓ computed
SASA (unbound) 601.4Ų
Total solvent-accessible surface area of free ligand
BSA total 537.7Ų
Buried surface area upon binding
BSA apolar 432.3Ų
Hydrophobic contacts buried
BSA polar 105.4Ų
Polar contacts buried
Fraction buried 89.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 80.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1465.6Ų
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 835.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)