Docking pose detail

py3Dmol interaction viewer

Left: interactive complex viewer. Right: clickable PLIP-like interaction summary. Clicking an interaction thickens and highlights it in the 3D view.

Strict H-bonds Permissive H-bonds

Molecular report

Full metrics ↗

Weak Marginal quality. Consider only alongside better-scoring alternatives.

✓ Excellent LE (-0.842 kcal/mol/HA) ✓ Good fit quality (FQ -7.54) ✓ Good H-bonds (3 bonds) ✗ High strain energy (12.2 kcal/mol) ✗ Geometry warnings ✗ Protein contact clashes ℹ SASA not computed

Score

-20.200

kcal/mol

-0.842

kcal/mol/HA

Fit Quality

-7.54

FQ (Leeson)

HAC

heavy atoms

343

LogP

2.84

cLogP

Strain ΔE

12.2 kcal/mol

SASA buried

computing…

Interaction summary

Collapsible panels

H-bonds 3 Hydrophobic 23 π–π 3 Clashes 9 Severe clashes 0

Final rank	3.531309710958175	Score	-20.1997
Inter norm	-0.943498	Intra norm	0.101845
Top1000	no	Excluded	no
Contacts	15	H-bonds	3
Artifact reason	geometry warning; 7 clashes; 9 protein contact clashes; moderate strain Δ 12.0
Residues	A:ASN193;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE199;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221

Protein summary

287 residues

Protein target	T11	Atoms	4391
Residues	287	Chains	1
Residue summary	LEU: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

Native ligand reference

★ reference

Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.

Name	5OL0	Contacts	18
Pose	Open native pose	H-bonds	5
IFP residues	A:ASN193; A:GLN220; A:GLU192; A:GLY191; A:HIS144; A:HIS222; A:ILE126; A:LEU194; A:LEU226; A:PHE189; A:PHE190; A:PHE199; A:PHE74; A:PRO223; A:THR71; A:VAL187; A:VAL188; A:VAL221
Current overlap	15	Native recall	0.83
Jaccard	0.83	RMSD	-
H-bond strict	2	Strict recall	0.40
H-bond same residue+role	2	Role recall	0.40
H-bond same residue	2	Residue recall	0.50

Hydrogen bonds

Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

π–π interactions

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

Hydrophobic contacts

Clashes

All stored poses for this docking hit

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB role recall	RMSD	Excluded
473	2.2816290992751282	-0.978703	-20.6053	2	13	0	0.00	0.00	-	no	Open
594	2.5429086632037574	-0.809342	-14.9813	3	14	13	0.72	0.40	-	no	Open
592	3.444658474202321	-0.840129	-17.5817	2	14	12	0.67	0.20	-	no	Open
472	3.5118506331740797	-1.01993	-22.3293	1	15	0	0.00	0.00	-	no	Open
593	3.531309710958175	-0.943498	-20.1997	3	15	15	0.83	0.40	-	no	Current
595	54.63887249633527	-0.873854	-17.0846	1	18	11	0.61	0.00	-	no	Open
474	8.358342828073582	-1.12809	-26.2035	2	18	0	0.00	0.00	-	yes	Open
471	58.7112889123826	-1.24871	-28.6745	2	17	0	0.00	0.00	-	yes	Open

Molecular metrics

FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.

✓ Metrics available

Scoring & efficiency

Docking score -20.200kcal/mol

Ligand efficiency (LE) -0.8417kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -7.543

LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe

Heavy atom count 24HA

Physicochemical properties

Molecular weight 342.9Da

Lipinski: ≤ 500 Da

LogP (cLogP) 2.84

Lipinski: ≤ 5

Rotatable bonds 4

Conformational strain (MMFF94s)

Strain energy (ΔE) 12.22kcal/mol

< 5 good · 5–10 marginal · > 10 problematic

Docked FF energy 59.90kcal/mol

Minimised FF energy 47.68kcal/mol

SASA & burial (FreeSASA)

not yet run

SASA has not been computed yet for this pose. It will be calculated automatically the next time this pose is loaded if a receptor PDB path is stored.

KB_chagas_187