FAIRMol

OHD_TB2022_20

Pose ID 3445 Compound 636 Pose 59

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
T06
T. brucei DHFR T. brucei
Ligand OHD_TB2022_20
PDB8RHT↗

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 strong SASA done
Strain ΔE
18.0 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.81, Jaccard 0.77, H-bond role recall 1.00
Burial
95%
Hydrophobic fit
83%
Reason: no major geometry red flags detected
5 protein-contact clashes 5 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.945 kcal/mol/HA) ✓ Good fit quality (FQ -9.11) ✓ Strong H-bond network (9 bonds) ✓ Deep burial (95% SASA buried) ✓ Lipophilic contacts well-matched (83%) ✗ Moderate strain (18.0 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (15)
Score
-28.341
kcal/mol
LE
-0.945
kcal/mol/HA
Fit Quality
-9.11
FQ (Leeson)
HAC
30
heavy atoms
MW
400
Da
LogP
2.26
cLogP
Strain ΔE
18.0 kcal/mol
SASA buried
95%
Lipo contact
83% BSA apolar/total
SASA unbound
659 Ų
Apolar buried
522 Ų

Interaction summary

HB 9 HY 24 PI 3 CLASH 5

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 rank4.175Score-28.341
Inter norm-0.958Intra norm-0.001
Top1000noExcludedno
Contacts18H-bonds9
Artifact reasongeometry warning; 15 clashes; 2 protein clashes
Residues
ALA34 ARG59 ASP54 HIS182 ILE160 ILE47 LEU90 LEU97 MET55 NDP301 PHE58 PHE94 PRO91 THR184 TYR166 TYR57 VAL32 VAL33

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name8RHTContacts21
PoseOpen native poseHB0
IFP residues
ALA34 ASP54 HIS182 ILE160 ILE47 LEU90 LEU97 MET55 NDP301 PHE233 PHE58 PHE94 PRO91 SER89 THR184 THR86 TRP49 TYR166 TYR57 VAL32 VAL33
Current overlap17Native recall0.81
Jaccard0.77RMSD-
HB strict4Strict recall0.80
HB same residue+role4HB role recall1.00
HB same residue4HB residue recall1.00

Protein summary

223 residues
Protein targetT06Atoms3452
Residues223Chains1
Residue summaryARG:408; VAL:352; LYS:308; LEU:304; PRO:238; ILE:209; GLU:195; THR:182; SER:176; ALA:160; PHE:140; ASN:126; GLY:126; ASP:108; GLN:85; 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 1 0.05 0.00 - 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 1 0.05 0.00 - no Open
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 17 0.81 1.00 - no Current
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 -28.341kcal/mol
Ligand efficiency (LE) -0.9447kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.113
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) 18.00kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 67.23kcal/mol
Minimised FF energy 49.24kcal/mol

SASA & burial

✓ computed
SASA (unbound) 659.4Ų
Total solvent-accessible surface area of free ligand
BSA total 627.0Ų
Buried surface area upon binding
BSA apolar 522.2Ų
Hydrophobic contacts buried
BSA polar 104.8Ų
Polar contacts buried
Fraction buried 95.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 83.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1784.4Ų
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 1808.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 578.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)