FAIRMol

ulfkktlib_3721

Pose ID 5608 Compound 3172 Pose 190

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
T09
L. major DHFR-TS L. major
Ligand ulfkktlib_3721

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 strong SASA done
Strain ΔE
66.1 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.62, Jaccard 0.52, H-bond role recall 0.00
Burial
85%
Hydrophobic fit
92%
Reason: strain 66.1 kcal/mol
strain ΔE 66.1 kcal/mol 1 protein-contact clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.729 kcal/mol/HA) ✓ Good fit quality (FQ -7.30) ✓ Deep burial (85% SASA buried) ✓ Lipophilic contacts well-matched (92%) ✗ Extreme strain energy (66.1 kcal/mol) ✗ No H-bonds detected ✗ Geometry warnings ✗ Minor protein-contact clashes (2) ✗ Internal clashes (7)
Score
-24.796
kcal/mol
LE
-0.729
kcal/mol/HA
Fit Quality
-7.30
FQ (Leeson)
HAC
34
heavy atoms
MW
457
Da
LogP
1.89
cLogP
Final rank
0.4270
rank score
Inter norm
-0.774
normalised
Contacts
17
H-bonds 2
Strain ΔE
66.1 kcal/mol
SASA buried
85%
Lipo contact
92% BSA apolar/total
SASA unbound
793 Ų
Apolar buried
627 Ų

Interaction summary

HB 0 HY 11 PI 1 CLASH 1

HBD/HBA · H-bonds (geometric)
No hbd/hba · h-bonds (geometric) detected for this pose.

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: 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 overlap13Native recall0.62
Jaccard0.52RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
190 0.4270324117087233 -0.77439 -24.7957 2 17 13 0.62 0.00 - no Current

Molecular metrics

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

Scoring & efficiency
Docking score -24.796kcal/mol
Ligand efficiency (LE) -0.7293kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.297
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 34HA

Physicochemical properties
Molecular weight 456.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.89
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 66.12kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 199.49kcal/mol
Minimised FF energy 133.37kcal/mol

SASA & burial

✓ computed
SASA (unbound) 793.3Ų
Total solvent-accessible surface area of free ligand
BSA total 677.6Ų
Buried surface area upon binding
BSA apolar 627.0Ų
Hydrophobic contacts buried
BSA polar 50.6Ų
Polar contacts buried
Fraction buried 85.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 92.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3486.0Ų
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 1685.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)