FAIRMol

TC89

Pose ID 943 Compound 1036 Pose 265

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
T02
Human DHFR Human
Ligand TC89
PDB5SD8↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
22.2 kcal/mol
Protein clashes
0
Internal clashes
9
Native overlap
contact recall 0.57, Jaccard 0.46, H-bond role recall 0.00
Burial
83%
Hydrophobic fit
86%
Reason: 9 internal clashes
9 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.695 kcal/mol/HA) ✓ Good fit quality (FQ -6.77) ✓ Good H-bonds (4 bonds) ✓ Deep burial (83% SASA buried) ✓ Lipophilic contacts well-matched (86%) ✗ High strain energy (22.2 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-21.530
kcal/mol
LE
-0.695
kcal/mol/HA
Fit Quality
-6.77
FQ (Leeson)
HAC
31
heavy atoms
MW
430
Da
LogP
3.56
cLogP
Strain ΔE
22.2 kcal/mol
SASA buried
83%
Lipo contact
86% BSA apolar/total
SASA unbound
707 Ų
Apolar buried
506 Ų

Interaction summary

HB 4 HY 15 PI 0 CLASH 0

HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

PI · π–π interactions
No pi · π–π interactions detected for this pose.

HY · Hydrophobic contacts

CLASH · Clashes
No clash · clashes detected for this pose.
Final rank4.601Score-21.530
Inter norm-0.831Intra norm0.137
Top1000noExcludedno
Contacts17H-bonds4
Artifact reasongeometry warning; 9 clashes; 4 protein clashes; moderate strain Δ 22.2
Residues
ALA10 ASP22 GLY21 ILE61 ILE8 LEU23 LYS19 NAP201 PHE32 PHE35 PRO24 PRO26 PRO27 PRO62 SER60 TRP25 VAL9

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name5SD8Contacts21
PoseOpen native poseHB0
IFP residues
ALA10 ASN65 ASP22 GLN36 GLU31 GLY117 GLY21 ILE61 ILE8 LEU23 LEU68 NAP201 PHE32 PHE35 PRO62 SER60 THR137 THR57 TYR122 VAL116 VAL9
Current overlap12Native recall0.57
Jaccard0.46RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

Protein summary

200 residues
Protein targetT02Atoms3128
Residues200Chains2
Residue summaryLYS:374; LEU:361; GLU:240; VAL:224; ARG:192; PHE:180; ILE:171; PRO:168; ASN:140; SER:132; TYR:126; GLN:119; ASP:108; MET:102; THR:98; GLY:91

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:NAP201

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
205 1.8406336909584202 -0.767728 -26.4674 6 18 0 0.00 0.00 - no Open
151 2.935720437290716 -0.94179 -30.2554 9 20 0 0.00 0.00 - no Open
265 4.6014841596318075 -0.831146 -21.5305 4 17 12 0.57 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 -21.530kcal/mol
Ligand efficiency (LE) -0.6945kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.766
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 31HA

Physicochemical properties
Molecular weight 429.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.56
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 22.18kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 90.26kcal/mol
Minimised FF energy 68.07kcal/mol

SASA & burial

✓ computed
SASA (unbound) 706.6Ų
Total solvent-accessible surface area of free ligand
BSA total 585.6Ų
Buried surface area upon binding
BSA apolar 506.4Ų
Hydrophobic contacts buried
BSA polar 79.2Ų
Polar contacts buried
Fraction buried 82.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 86.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1695.2Ų
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 1677.9Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 601.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)