FAIRMol

OHD_MAC_51

Pose ID 5793 Compound 215 Pose 375

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
T09
L. major DHFR-TS L. major
Ligand OHD_MAC_51

3D complex viewer

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 mixed SASA done
Strain ΔE
48.0 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.43, Jaccard 0.35, H-bond role recall 0.00
Burial
77%
Hydrophobic fit
78%
Reason: strain 48.0 kcal/mol
strain ΔE 48.0 kcal/mol 2 protein-contact clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.580 kcal/mol/HA) ✓ Good fit quality (FQ -5.80) ✓ Good H-bonds (4 bonds) ✓ Deep burial (77% SASA buried) ✓ Lipophilic contacts well-matched (78%) ✗ Extreme strain energy (48.0 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (12)
Score
-19.711
kcal/mol
LE
-0.580
kcal/mol/HA
Fit Quality
-5.80
FQ (Leeson)
HAC
34
heavy atoms
MW
463
Da
LogP
2.49
cLogP
Strain ΔE
48.0 kcal/mol
SASA buried
77%
Lipo contact
78% BSA apolar/total
SASA unbound
751 Ų
Apolar buried
452 Ų

Interaction summary

HB 4 HY 24 PI 2 CLASH 2
Final rank2.633Score-19.711
Inter norm-0.799Intra norm0.219
Top1000noExcludedno
Contacts14H-bonds4
Artifact reasongeometry warning; 12 clashes; 1 protein clash; high strain Δ 48.0
Residues
NDP301 ALA32 ARG48 ASP52 ILE45 LEU94 MET53 PHE56 PRO50 THR54 TRP47 VAL156 VAL49 VAL87

Protein summary

511 residues
Protein targetT09Atoms8170
Residues511Chains2
Residue summaryLEU:1064; ARG:840; LYS:572; GLU:570; VAL:528; PHE:460; ILE:456; ALA:440; PRO:420; THR:406; TYR:357; ASP:312; GLN:289; ASN:238; SER:231; GLY:224

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.
Name3CL9Contacts21
PoseOpen native poseHB0
IFP residues
NDP301 ALA32 ARG97 ASP52 GLY157 ILE45 LEU94 LYS57 MET53 PHE55 PHE56 PHE91 PRO88 SER86 THR180 THR83 TYR162 VAL156 VAL30 VAL31 VAL87
Current overlap9Native recall0.43
Jaccard0.35RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

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
431 1.2451313644528765 -0.868392 -23.2635 8 17 0 0.00 0.00 - no Open
446 1.559678130814029 -0.851204 -20.736 8 22 0 0.00 0.00 - no Open
367 1.7363078992118561 -0.747066 -18.0906 9 15 0 0.00 0.00 - no Open
311 2.4665199956745942 -0.961514 -25.0817 15 12 0 0.00 0.00 - no Open
375 2.6334168552091985 -0.798666 -19.7113 4 14 9 0.43 0.00 - no Current
359 2.7914438196960063 -0.974924 -30.1583 3 18 0 0.00 0.00 - no Open
400 3.2292764609267595 -0.842641 -19.4456 8 15 0 0.00 0.00 - no Open
360 3.3520427793386554 -0.671838 -19.9977 8 12 0 0.00 0.00 - no Open
353 3.5046443281454978 -0.72972 -21.574 11 13 0 0.00 0.00 - no Open
370 5.275585035867206 -0.916306 -26.3461 16 19 0 0.00 0.00 - no Open
476 5.337543218588304 -0.846288 -25.8914 8 17 0 0.00 0.00 - no Open
349 5.748052224316116 -0.929491 -21.2046 16 25 0 0.00 0.00 - no Open
316 6.990391588971337 -0.834522 -16.6889 15 18 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 -19.711kcal/mol
Ligand efficiency (LE) -0.5797kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.801
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 34HA

Physicochemical properties
Molecular weight 463.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.49
Lipinski: ≤ 5
Rotatable bonds 12

Conformational strain (MMFF94s)
Strain energy (ΔE) 48.03kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 118.64kcal/mol
Minimised FF energy 70.61kcal/mol

SASA & burial

✓ computed
SASA (unbound) 750.5Ų
Total solvent-accessible surface area of free ligand
BSA total 578.2Ų
Buried surface area upon binding
BSA apolar 451.5Ų
Hydrophobic contacts buried
BSA polar 126.7Ų
Polar contacts buried
Fraction buried 77.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 78.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3298.1Ų
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 4428.5Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1687.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)