FAIRMol

OHD_TB2022_32

Pose ID 748 Compound 555 Pose 70

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 OHD_TB2022_32
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
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
95.6 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.90, Jaccard 0.86, H-bond role recall 0.40
Burial
93%
Hydrophobic fit
55%
Reason: strain 95.6 kcal/mol
strain ΔE 95.6 kcal/mol 1 protein-contact clashes 45% of hydrophobic surface appears solvent-exposed (5/11 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.945 kcal/mol/HA) ✓ Good fit quality (FQ -8.92) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (93% SASA buried) ✗ Extreme strain energy (95.6 kcal/mol) ✗ Geometry warnings
Score
-26.462
kcal/mol
LE
-0.945
kcal/mol/HA
Fit Quality
-8.92
FQ (Leeson)
HAC
28
heavy atoms
MW
443
Da
LogP
-2.27
cLogP
Strain ΔE
95.6 kcal/mol
SASA buried
93%
Lipo contact
55% BSA apolar/total
SASA unbound
647 Ų
Apolar buried
330 Ų

Interaction summary

HB 8 HY 9 PI 1 CLASH 1 ⚠ Exposure 45%

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
⚠️Partial hydrophobic solvent exposure
45% of hydrophobic surface appears solvent-exposed (5/11 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 11 Buried (contacted) 6 Exposed 5 LogP -2.27 H-bonds 8
Exposed fragments: aliphatic chain/group (5 atoms exposed)
Final rank1.601Score-26.462
Inter norm-0.936Intra norm-0.009
Top1000noExcludedno
Contacts20H-bonds8
Artifact reasongeometry warning; 2 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 95.6
Residues
ALA10 ASN65 ASP22 GLU31 GLY21 ILE61 ILE8 LEU23 LEU68 NAP201 PHE32 PHE35 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 overlap19Native recall0.90
Jaccard0.86RMSD-
HB strict1Strict recall0.20
HB same residue+role2HB role recall0.40
HB same residue2HB residue recall0.40

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
42 0.8989299752623506 -1.26856 -30.9822 4 12 0 0.00 0.00 - no Open
71 1.5801052430540334 -1.01131 -29.2316 16 18 0 0.00 0.00 - no Open
70 1.60132418319177 -0.936258 -26.4623 8 20 19 0.90 0.40 - no Current
64 2.0505650579125 -1.23076 -23.3015 11 18 0 0.00 0.00 - no Open
63 2.3502887813057387 -1.0428 -13.8344 9 20 0 0.00 0.00 - no Open
81 3.240535762876825 -0.962735 -16.0402 11 18 15 0.71 0.60 - no Open
60 3.6631475468222012 -0.754843 -7.77728 11 14 0 0.00 0.00 - no Open
56 3.675610673525081 -0.999244 -14.1763 16 16 0 0.00 0.00 - no Open
75 3.7683605221794902 -0.958447 -21.714 10 20 0 0.00 0.00 - no Open
43 4.172514585544348 -1.49933 -37.9089 16 21 0 0.00 0.00 - no Open
70 4.45776064754174 -0.739553 -22.7032 10 12 0 0.00 0.00 - no Open
56 4.64794465457073 -1.04399 -18.6626 15 15 0 0.00 0.00 - no Open
41 5.071666184180568 -0.896731 -29.8785 16 16 0 0.00 0.00 - no Open
26 5.1433613498224355 -0.882633 -21.1222 16 14 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 -26.462kcal/mol
Ligand efficiency (LE) -0.9451kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.922
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 443.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) -2.27
Lipinski: ≤ 5
Rotatable bonds 13

Conformational strain (MMFF94s)
Strain energy (ΔE) 95.56kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 81.98kcal/mol
Minimised FF energy -13.58kcal/mol

SASA & burial

✓ computed
SASA (unbound) 646.9Ų
Total solvent-accessible surface area of free ligand
BSA total 599.7Ų
Buried surface area upon binding
BSA apolar 330.3Ų
Hydrophobic contacts buried
BSA polar 269.3Ų
Polar contacts buried
Fraction buried 92.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 55.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1428.1Ų
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 601.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)