FAIRMol

MK153

Pose ID 7024 Compound 2730 Pose 250

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
T11
L. infantum SIR2 L. infantum
Ligand MK153

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
14.1 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.72, Jaccard 0.54, H-bond role recall 0.60
Burial
89%
Hydrophobic fit
83%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.758 kcal/mol/HA) ✓ Good fit quality (FQ -7.31) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (89% SASA buried) ✓ Lipophilic contacts well-matched (83%) ✗ Moderate strain (14.1 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (12)
Score
-22.735
kcal/mol
LE
-0.758
kcal/mol/HA
Fit Quality
-7.31
FQ (Leeson)
HAC
30
heavy atoms
MW
409
Da
LogP
4.74
cLogP
Strain ΔE
14.1 kcal/mol
SASA buried
89%
Lipo contact
83% BSA apolar/total
SASA unbound
698 Ų
Apolar buried
518 Ų

Interaction summary

HB 7 HY 24 PI 4 CLASH 1

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 rank3.952Score-22.735
Inter norm-0.950Intra norm0.192
Top1000noExcludedno
Contacts19H-bonds7
Artifact reasongeometry warning; 12 clashes; 3 protein clashes
Residues
ALA40 ASN125 GLN124 GLU192 GLY191 GLY39 HIS144 HIS222 ILE126 LEU194 PHE189 PHE190 PHE51 PHE74 PRO223 SER218 THR71 VAL188 VAL221

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name5OL0Contacts18
PoseOpen native poseHB0
IFP residues
ASN193 GLN220 GLU192 GLY191 HIS144 HIS222 ILE126 LEU194 LEU226 PHE189 PHE190 PHE199 PHE74 PRO223 THR71 VAL187 VAL188 VAL221
Current overlap13Native recall0.72
Jaccard0.54RMSD-
HB strict3Strict recall0.60
HB same residue+role3HB role recall0.60
HB same residue3HB residue recall0.75

Protein summary

287 residues
Protein targetT11Atoms4391
Residues287Chains1
Residue summaryLEU:627; ARG:432; VAL:384; GLU:316; PHE:300; ILE:285; ALA:260; PRO:238; HIS:187; ASP:157; LYS:154; SER:154; THR:154; GLY:147; ASN:140; TYR:126

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
256 0.31638489365544653 -1.29672 -32.318 6 16 0 0.00 0.00 - no Open
253 1.8534100571059364 -1.09083 -28.6922 14 11 0 0.00 0.00 - no Open
188 2.335241481496056 -1.05817 -27.7995 9 18 0 0.00 0.00 - no Open
226 2.797223121583977 -1.02004 -25.9723 4 17 0 0.00 0.00 - no Open
383 2.9656784107887395 -0.817119 -20.7174 8 10 0 0.00 0.00 - no Open
357 3.111077451899158 -0.759397 -21.5499 5 14 0 0.00 0.00 - no Open
250 3.9521264673394088 -0.950188 -22.7349 7 19 13 0.72 0.60 - no Current
272 4.149605552322236 -1.01476 -26.5406 10 16 0 0.00 0.00 - no Open
202 4.363632399401475 -1.00063 -24.108 9 18 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 -22.735kcal/mol
Ligand efficiency (LE) -0.7578kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.310
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 409.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.74
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 14.11kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 45.39kcal/mol
Minimised FF energy 31.28kcal/mol

SASA & burial

✓ computed
SASA (unbound) 697.8Ų
Total solvent-accessible surface area of free ligand
BSA total 623.2Ų
Buried surface area upon binding
BSA apolar 518.0Ų
Hydrophobic contacts buried
BSA polar 105.2Ų
Polar contacts buried
Fraction buried 89.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 83.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2034.1Ų
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 2380.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 933.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)