FAIRMol

OHD_ACDS_47

Pose ID 2031 Compound 1050 Pose 676

DB fairmolDocking 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_ACDS_47

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising SASA cached
Promising and worth follow-up
Binding strong Geometry high Native strong SASA done
Strain ΔE
15.1 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.80, Jaccard 0.70, H-bond role recall 0.00
Burial
84%
Hydrophobic fit
89%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.626 kcal/mol/HA) ✓ Good fit quality (FQ -6.21) ✓ Deep burial (84% SASA buried) ✓ Lipophilic contacts well-matched (89%) ✗ Moderate strain (15.1 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (2) ✗ Internal clashes (9)
Score
-20.644
kcal/mol
LE
-0.626
kcal/mol/HA
Fit Quality
-6.21
FQ (Leeson)
HAC
33
heavy atoms
MW
458
Da
LogP
5.09
cLogP
Final rank
0.4249
rank score
Inter norm
-0.879
normalised
Contacts
19
H-bonds 2
Strain ΔE
15.1 kcal/mol
SASA buried
84%
Lipo contact
89% BSA apolar/total
SASA unbound
776 Ų
Apolar buried
581 Ų

Interaction summary

HBD 1 HY 10 PI 3 CLASH 1

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 1.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes

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 overlap16Native recall0.80
Jaccard0.70RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
675 0.3337750167214599 -0.890521 -21.5732 3 17 0 0.00 0.00 - no Open
676 0.4249133577225625 -0.878992 -20.6441 2 19 16 0.80 0.00 - no Current
674 2.6269909235535014 -0.678815 -16.1497 3 14 0 0.00 0.00 - no Open
669 2.9795616679579218 -0.854641 -23.1495 6 16 0 0.00 0.00 - no Open
677 3.7848854898616273 -0.846089 -22.353 8 16 0 0.00 0.00 - no Open
675 3.8084641497204013 -0.750838 -20.6879 9 16 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 -20.644kcal/mol
Ligand efficiency (LE) -0.6256kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.207
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 33HA

Physicochemical properties
Molecular weight 457.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.09
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 15.05kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -9.90kcal/mol
Minimised FF energy -24.95kcal/mol

SASA & burial

✓ computed
SASA (unbound) 776.2Ų
Total solvent-accessible surface area of free ligand
BSA total 653.7Ų
Buried surface area upon binding
BSA apolar 580.9Ų
Hydrophobic contacts buried
BSA polar 72.8Ų
Polar contacts buried
Fraction buried 84.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 88.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1735.5Ų
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 785.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)