FAIRMol

OHD_MAC_41

Pose ID 4389 Compound 640 Pose 326

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
T07
T. brucei PTR1 T. brucei
Ligand OHD_MAC_41
PDB6RX6↗

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
45.1 kcal/mol
Protein clashes
1
Internal clashes
2
Native overlap
contact recall 0.63, Jaccard 0.57, H-bond role recall 0.40
Burial
79%
Hydrophobic fit
74%
Reason: strain 45.1 kcal/mol
strain ΔE 45.1 kcal/mol 1 protein-contact clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.589 kcal/mol/HA) ✓ Good fit quality (FQ -5.68) ✓ Good H-bonds (5 bonds) ✓ Deep burial (79% SASA buried) ✓ Lipophilic contacts well-matched (74%) ✗ Extreme strain energy (45.1 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (4) ✗ Many internal clashes (14)
Score
-17.678
kcal/mol
LE
-0.589
kcal/mol/HA
Fit Quality
-5.68
FQ (Leeson)
HAC
30
heavy atoms
MW
403
Da
LogP
3.03
cLogP
Final rank
1.2552
rank score
Inter norm
-1.017
normalised
Contacts
14
H-bonds 10
Strain ΔE
45.1 kcal/mol
SASA buried
79%
Lipo contact
74% BSA apolar/total
SASA unbound
697 Ų
Apolar buried
407 Ų

Interaction summary

HBD 3 HBA 2 HY 7 PI 5 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 3.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
NameTbPTR1_cW_6RX6_ReadyContacts19
PoseOpen native poseHB0
IFP residues
ARG14 ASP161 CYS168 GLY205 LEU208 LEU209 LYS178 MET213 NAP301 PHE171 PHE97 PRO210 PRO99 SER207 SER95 TRP221 TYR174 TYR98 VAL206
Current overlap12Native recall0.63
Jaccard0.57RMSD-
HB strict3Strict recall0.50
HB same residue+role2HB role recall0.40
HB same residue2HB residue recall0.40

Protein summary

275 residues
Protein targetT07Atoms3932
Residues275Chains3
Residue summaryLEU:437; VAL:433; ALA:361; ARG:288; ILE:266; GLU:210; LYS:198; SER:198; ASN:182; THR:154; GLN:153; PHE:140; PRO:140; TYR:126; GLY:112; HIS:103

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:NAP301

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
326 1.255230868429765 -1.0168 -17.678 10 14 12 0.63 0.40 - no Current
363 2.4201993079394484 -0.837563 -15.4698 8 14 0 0.00 0.00 - no Open
309 2.4530033927416857 -1.04657 -19.3533 10 22 0 0.00 0.00 - no Open
408 2.543924748760653 -0.765399 -20.1583 6 17 0 0.00 0.00 - no Open
373 2.871454078971141 -0.687431 -16.7999 8 15 0 0.00 0.00 - no Open
351 3.435621331133259 -1.1298 -31.8256 8 14 11 0.58 0.40 - no Open
396 3.8141055144953935 -0.961525 -24.1747 8 16 0 0.00 0.00 - no Open
310 4.211492505753235 -0.858106 -20.1831 13 18 0 0.00 0.00 - no Open
441 4.434742941113284 -0.898265 -24.4959 8 15 0 0.00 0.00 - no Open
335 4.486660047343685 -1.08146 -25.0099 10 18 0 0.00 0.00 - no Open
364 4.617676895036009 -0.887025 -22.2533 14 16 0 0.00 0.00 - no Open
369 4.998871688363223 -0.936316 -24.6894 6 15 0 0.00 0.00 - no Open
470 5.42133093270557 -0.784075 -18.4526 11 12 0 0.00 0.00 - no Open
333 5.7276750524644395 -1.05567 -30.4394 16 22 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 -17.678kcal/mol
Ligand efficiency (LE) -0.5893kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.684
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 403.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.03
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 45.14kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 111.86kcal/mol
Minimised FF energy 66.73kcal/mol

SASA & burial

✓ computed
SASA (unbound) 697.2Ų
Total solvent-accessible surface area of free ligand
BSA total 549.4Ų
Buried surface area upon binding
BSA apolar 407.0Ų
Hydrophobic contacts buried
BSA polar 142.4Ų
Polar contacts buried
Fraction buried 78.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 74.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1673.2Ų
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 2051.9Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 928.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)