FAIRMol

KB_Leish_36

Pose ID 5529 Compound 1287 Pose 111

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
T09
L. major DHFR-TS L. major
Ligand KB_Leish_36

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
29.6 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.62, Jaccard 0.52, H-bond role recall 0.00
Burial
91%
Hydrophobic fit
91%
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 (-1.194 kcal/mol/HA) ✓ Good fit quality (FQ -11.00) ✓ Good H-bonds (5 bonds) ✓ Deep burial (91% SASA buried) ✓ Lipophilic contacts well-matched (91%) ✗ High strain energy (29.6 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (12)
Score
-31.034
kcal/mol
LE
-1.194
kcal/mol/HA
Fit Quality
-11.00
FQ (Leeson)
HAC
26
heavy atoms
MW
350
Da
LogP
2.08
cLogP
Final rank
3.0202
rank score
Inter norm
-1.065
normalised
Contacts
17
H-bonds 6
Strain ΔE
29.6 kcal/mol
SASA buried
91%
Lipo contact
91% BSA apolar/total
SASA unbound
608 Ų
Apolar buried
503 Ų

Interaction summary

HBD 4 HBA 1 HY 7 PI 2 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. 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: strict.
Name3CL9Contacts21
PoseOpen native poseHB0
IFP residues
NDP301 ALA32 ARG97 ASP52 GLY157 ILE45 LEU94 LYS57 MET53 PHE55 PHE56 PHE91 PRO88 SER86 THR180 THR83 TYR162 VAL156 VAL30 VAL31 VAL87
Current overlap13Native recall0.62
Jaccard0.52RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

Protein summary

511 residues
Protein targetT09Atoms8170
Residues511Chains2
Residue summaryLEU:1064; ARG:840; LYS:572; GLU:570; VAL:528; PHE:460; ILE:456; ALA:440; PRO:420; THR:406; TYR:357; ASP:312; GLN:289; ASN:238; SER:231; GLY:224

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
33 1.6930652387964553 -1.3032 -33.8634 6 17 0 0.00 0.00 - no Open
25 2.37677582883771 -1.09051 -30.1724 6 17 1 0.05 0.00 - no Open
12 2.44585948723262 -0.900816 -20.7969 5 15 0 0.00 0.00 - no Open
35 2.5616248823522323 -0.851804 -21.5439 6 20 0 0.00 0.00 - no Open
153 2.897957358189819 -0.8562 -22.5503 4 19 0 0.00 0.00 - no Open
111 3.0202415484740994 -1.0648 -31.0336 6 17 13 0.62 0.00 - no Current
24 3.3091876015919386 -1.08568 -25.0988 6 16 12 0.57 0.00 - no Open
19 3.4171330511542393 -0.834551 -20.0158 4 11 0 0.00 0.00 - no Open
95 3.4786804256067114 -1.14676 -28.8385 7 19 0 0.00 0.00 - no Open
124 3.6213626191011485 -0.903161 -25.3504 6 14 0 0.00 0.00 - no Open
17 3.6275869878240954 -0.920544 -21.0159 12 15 0 0.00 0.00 - no Open
148 3.89202282370617 -0.806911 -21.6887 5 10 0 0.00 0.00 - no Open
25 4.022373065804421 -0.812568 -20.336 5 10 0 0.00 0.00 - no Open
27 4.286510035161286 -1.21476 -29.2815 7 19 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 -31.034kcal/mol
Ligand efficiency (LE) -1.1936kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.997
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 26HA

Physicochemical properties
Molecular weight 350.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.08
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 29.57kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -128.41kcal/mol
Minimised FF energy -157.98kcal/mol

SASA & burial

✓ computed
SASA (unbound) 608.0Ų
Total solvent-accessible surface area of free ligand
BSA total 553.5Ų
Buried surface area upon binding
BSA apolar 503.3Ų
Hydrophobic contacts buried
BSA polar 50.1Ų
Polar contacts buried
Fraction buried 91.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 90.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3300.8Ų
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 4428.5Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1676.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)