FAIRMol

ulfkktlib_1378

Pose ID 931 Compound 726 Pose 253

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
T02
Human DHFR Human
Ligand ulfkktlib_1378
PDB5SD8↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Likely artefact or unreliable pose
Binding strong Geometry medium Native strong SASA done
Strain ΔE
34.8 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.81, Jaccard 0.71, H-bond role recall 0.20
Burial
83%
Hydrophobic fit
75%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.833 kcal/mol/HA) ✓ Good fit quality (FQ -8.12) ✓ Good H-bonds (3 bonds) ✓ Deep burial (83% SASA buried) ✓ Lipophilic contacts well-matched (75%) ✗ Very high strain energy (34.8 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (5) ✗ Internal clashes (8)
Score
-25.837
kcal/mol
LE
-0.833
kcal/mol/HA
Fit Quality
-8.12
FQ (Leeson)
HAC
31
heavy atoms
MW
445
Da
LogP
1.63
cLogP
Strain ΔE
34.8 kcal/mol
SASA buried
83%
Lipo contact
75% BSA apolar/total
SASA unbound
737 Ų
Apolar buried
456 Ų

Interaction summary

HB 3 HY 24 PI 1 CLASH 2

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
Final rank0.983Score-25.837
Inter norm-0.824Intra norm-0.010
Top1000noExcludedno
Contacts20H-bonds3
Artifact reasongeometry warning; 8 clashes; 5 protein contact clashes; high strain Δ 34.8
Residues
ALA10 ASP22 GLU31 GLY21 ILE61 ILE8 LEU23 LEU68 NAP201 PHE35 PRO26 PRO27 PRO62 SER60 THR137 THR57 TRP25 TYR122 VAL116 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 overlap17Native recall0.81
Jaccard0.71RMSD-
HB strict1Strict recall0.20
HB same residue+role1HB role recall0.20
HB same residue1HB residue recall0.20

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
253 0.9833462326122394 -0.823685 -25.8366 3 20 17 0.81 0.20 - no Current
127 2.447448811685797 -0.876315 -27.551 5 15 0 0.00 0.00 - no Open
158 3.4098075031345316 -0.910395 -27.9349 10 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 -25.837kcal/mol
Ligand efficiency (LE) -0.8334kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.120
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 31HA

Physicochemical properties
Molecular weight 444.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.63
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 34.83kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -3.44kcal/mol
Minimised FF energy -38.27kcal/mol

SASA & burial

✓ computed
SASA (unbound) 737.2Ų
Total solvent-accessible surface area of free ligand
BSA total 609.9Ų
Buried surface area upon binding
BSA apolar 455.6Ų
Hydrophobic contacts buried
BSA polar 154.4Ų
Polar contacts buried
Fraction buried 82.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 74.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1619.9Ų
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 618.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)