FAIRMol

MK221

Pose ID 13849 Compound 649 Pose 291

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
T21
T. cruzi R5P T. cruzi
Ligand MK221
PDB3K7O↗

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 high Native strong SASA done
Strain ΔE
23.3 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.93, Jaccard 0.68, H-bond role recall 0.56
Burial
71%
Hydrophobic fit
78%
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 (-0.804 kcal/mol/HA) ✓ Good fit quality (FQ -7.98) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (71% SASA buried) ✓ Lipophilic contacts well-matched (78%) ✗ High strain energy (23.3 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (12)
Score
-26.533
kcal/mol
LE
-0.804
kcal/mol/HA
Fit Quality
-7.98
FQ (Leeson)
HAC
33
heavy atoms
MW
452
Da
LogP
4.67
cLogP
Final rank
3.5287
rank score
Inter norm
-0.969
normalised
Contacts
18
H-bonds 9
Strain ΔE
23.3 kcal/mol
SASA buried
71%
Lipo contact
78% BSA apolar/total
SASA unbound
748 Ų
Apolar buried
415 Ų

Interaction summary

HBD 2 HBA 5 HY 3 PI 4 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 6.

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.
Name3K7OContacts14
PoseOpen native poseHB0
IFP residues
ARG137 ARG141 ASN103 HIS102 HIS138 ASP10 CYS69 GLY70 GLY74 HIS11 ILE73 PRO12 SER71 TYR46
Current overlap13Native recall0.93
Jaccard0.68RMSD-
HB strict5Strict recall0.42
HB same residue+role5HB role recall0.56
HB same residue6HB residue recall0.75

Protein summary

305 residues
Protein targetT21Atoms4646
Residues305Chains2
Residue summaryARG:576; ILE:532; VAL:512; GLU:420; ALA:360; PHE:240; HIS:238; LYS:220; THR:210; LEU:190; PRO:168; TYR:168; GLY:154; SER:154; ASP:144; ASN:112

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
268 0.974102900606285 -0.753355 -22.1827 4 20 0 0.00 0.00 - no Open
275 2.048310136114584 -0.934394 -26.071 5 15 0 0.00 0.00 - no Open
315 3.3238944949654337 -0.72587 -20.4346 11 16 0 0.00 0.00 - no Open
291 3.5287369862351285 -0.96868 -26.5329 9 18 13 0.93 0.56 - no Current
314 3.6667135220935343 -0.697525 -18.9353 6 19 0 0.00 0.00 - no Open
211 4.016080999071254 -0.860195 -23.0569 14 18 0 0.00 0.00 - no Open
218 4.624022710023361 -0.952362 -25.0393 11 18 0 0.00 0.00 - no Open
322 4.667651235211368 -0.611785 -19.6032 8 14 0 0.00 0.00 - no Open
341 4.781422519779941 -0.793315 -20.1332 4 20 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 -26.533kcal/mol
Ligand efficiency (LE) -0.8040kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.977
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 33HA

Physicochemical properties
Molecular weight 451.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.67
Lipinski: ≤ 5
Rotatable bonds 10

Conformational strain (MMFF94s)
Strain energy (ΔE) 23.28kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 43.89kcal/mol
Minimised FF energy 20.61kcal/mol

SASA & burial

✓ computed
SASA (unbound) 747.6Ų
Total solvent-accessible surface area of free ligand
BSA total 529.4Ų
Buried surface area upon binding
BSA apolar 414.9Ų
Hydrophobic contacts buried
BSA polar 114.5Ų
Polar contacts buried
Fraction buried 70.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 78.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2354.8Ų
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 2482.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 752.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)