FAIRMol

OHD_TB2022_20

Pose ID 1424 Compound 636 Pose 69

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
T03
L. major DHFR L. major
Ligand OHD_TB2022_20

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
45.0 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.75, Jaccard 0.65, H-bond role recall 0.60
Burial
86%
Hydrophobic fit
79%
Reason: strain 45.0 kcal/mol
strain ΔE 45.0 kcal/mol 3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.844 kcal/mol/HA) ✓ Good fit quality (FQ -8.14) ✓ Strong H-bond network (10 bonds) ✓ Deep burial (86% SASA buried) ✓ Lipophilic contacts well-matched (79%) ✗ Extreme strain energy (45.0 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (13)
Score
-25.324
kcal/mol
LE
-0.844
kcal/mol/HA
Fit Quality
-8.14
FQ (Leeson)
HAC
30
heavy atoms
MW
400
Da
LogP
2.26
cLogP
Strain ΔE
45.0 kcal/mol
SASA buried
86%
Lipo contact
79% BSA apolar/total
SASA unbound
685 Ų
Apolar buried
465 Ų

Interaction summary

HB 10 HY 24 PI 3 CLASH 3

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 rank3.823Score-25.324
Inter norm-0.994Intra norm0.150
Top1000noExcludedno
Contacts18H-bonds10
Artifact reasongeometry warning; 13 clashes; 2 protein clashes; high strain Δ 45.0
Residues
ALA32 ARG97 ASP52 ILE45 LEU179 LEU94 LYS57 MET53 NDP301 PHE55 PHE56 PHE91 THR180 TYR162 TYR178 VAL156 VAL30 VAL31

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name3CL9Contacts20
PoseOpen native poseHB0
IFP residues
ALA32 ARG97 ASP52 ILE45 LEU94 LYS57 MET53 NDP301 PHE56 PHE91 PRO88 SER86 THR180 THR54 THR83 TYR162 VAL156 VAL30 VAL31 VAL87
Current overlap15Native recall0.75
Jaccard0.65RMSD-
HB strict4Strict recall0.57
HB same residue+role3HB role recall0.60
HB same residue3HB residue recall0.60

Protein summary

225 residues
Protein targetT03Atoms3428
Residues225Chains2
Residue summaryLEU:380; ARG:360; VAL:272; LYS:264; ALA:240; GLU:240; PRO:224; PHE:180; THR:154; ILE:152; SER:132; TYR:126; GLN:119; ASN:98; GLY:84; NDP:74

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
59 1.8077656603314811 -1.33737 -41.1817 8 18 0 0.00 0.00 - no Open
21 1.8167442151259838 -1.3248 -40.6867 9 18 0 0.00 0.00 - no Open
69 2.0383590711769224 -1.31566 -36.354 9 18 0 0.00 0.00 - no Open
18 2.07494107366931 -1.35194 -41.1881 8 18 0 0.00 0.00 - no Open
51 2.4756796252970026 -0.987142 -25.1715 6 16 0 0.00 0.00 - no Open
17 2.659480533179131 -0.988025 -29.206 7 15 0 0.00 0.00 - no Open
72 2.6888440031633536 -0.750575 -21.7979 3 14 0 0.00 0.00 - no Open
17 3.58601093162473 -0.977028 -29.0743 11 20 16 0.80 0.60 - no Open
44 3.8186271411229127 -0.825732 -21.4312 7 17 0 0.00 0.00 - no Open
69 3.822991328266453 -0.994304 -25.3242 10 18 15 0.75 0.60 - no Current
15 3.9945811977562276 -1.07747 -28.4735 11 20 1 0.05 0.00 - no Open
6 4.1125363457515824 -0.789709 -22.5077 7 16 0 0.00 0.00 - no Open
59 4.174917693331722 -0.958177 -28.341 9 18 1 0.05 0.00 - no Open
51 4.210198956266459 -1.07569 -27.4595 10 20 1 0.05 0.00 - no Open
18 4.247291649628563 -0.861737 -21.7221 4 20 0 0.00 0.00 - no Open
77 4.253748462384305 -0.861034 -20.9423 10 20 0 0.00 0.00 - no Open
15 4.305552679508108 -0.796609 -24.1605 4 14 0 0.00 0.00 - no Open
14 4.938291489005273 -0.642126 -17.5617 5 14 0 0.00 0.00 - no Open
67 5.1022653534044835 -0.644701 -19.1146 6 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 -25.324kcal/mol
Ligand efficiency (LE) -0.8441kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.143
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 400.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.26
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 44.99kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 24.97kcal/mol
Minimised FF energy -20.01kcal/mol

SASA & burial

✓ computed
SASA (unbound) 684.7Ų
Total solvent-accessible surface area of free ligand
BSA total 590.2Ų
Buried surface area upon binding
BSA apolar 464.7Ų
Hydrophobic contacts buried
BSA polar 125.5Ų
Polar contacts buried
Fraction buried 86.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 78.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1576.9Ų
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 1820.7Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 803.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)