FAIRMol

NMT-TY0611

Pose ID 369 Compound 438 Pose 369

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
T01
Human DHFR Human
Ligand NMT-TY0611
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
Weak or marginal quality
Binding strong Geometry medium Native mixed SASA done
Strain ΔE
36.6 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.52, Jaccard 0.44, H-bond role recall 0.20
Burial
75%
Hydrophobic fit
72%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.978 kcal/mol/HA) ✓ Good fit quality (FQ -9.23) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (75% SASA buried) ✓ Lipophilic contacts well-matched (72%) ✗ Very high strain energy (36.6 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (10)
Score
-27.373
kcal/mol
LE
-0.978
kcal/mol/HA
Fit Quality
-9.23
FQ (Leeson)
HAC
28
heavy atoms
MW
426
Da
LogP
2.25
cLogP
Strain ΔE
36.6 kcal/mol
SASA buried
75%
Lipo contact
72% BSA apolar/total
SASA unbound
689 Ų
Apolar buried
375 Ų

Interaction summary

HB 6 HY 24 PI 1 CLASH 2
Final rank2.511Score-27.373
Inter norm-0.958Intra norm-0.031
Top1000noExcludedno
Contacts15H-bonds6
Artifact reasongeometry warning; 10 clashes; 1 protein clash; high strain Δ 36.6
Residues
ALA10 ARG29 ASN65 GLU31 ILE8 LEU23 LEU28 NAP201 PHE32 PHE35 PRO27 TRP25 TYR122 VAL116 VAL9

Protein summary

200 residues
Protein targetT01Atoms3128
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

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 overlap11Native recall0.52
Jaccard0.44RMSD-
HB strict0Strict recall0.00
HB same residue+role1HB role recall0.20
HB same residue1HB residue recall0.20

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
274 0.23447802224900943 -1.0567 -25.8705 9 15 0 0.00 0.00 - no Open
301 0.9517584947962695 -0.821936 -12.7089 3 18 0 0.00 0.00 - no Open
369 2.511351910358856 -0.958388 -27.3726 6 15 11 0.52 0.20 - 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 -27.373kcal/mol
Ligand efficiency (LE) -0.9776kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.229
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 425.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.25
Lipinski: ≤ 5
Rotatable bonds 9

Conformational strain (MMFF94s)
Strain energy (ΔE) 36.64kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -40.43kcal/mol
Minimised FF energy -77.07kcal/mol

SASA & burial

✓ computed
SASA (unbound) 688.6Ų
Total solvent-accessible surface area of free ligand
BSA total 516.5Ų
Buried surface area upon binding
BSA apolar 374.5Ų
Hydrophobic contacts buried
BSA polar 142.0Ų
Polar contacts buried
Fraction buried 75.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 72.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1560.4Ų
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 615.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)