Docking pose detail

Molecular metrics status: done

Cached molecular metrics are available for this pose.

Metrics cached · SASA missing

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 ↗

Reject Multiple quality flags — this pose should be deprioritised or discarded.

✓ Excellent LE (-0.879 kcal/mol/HA) ✓ Good fit quality (FQ -8.30) ✓ Good H-bonds (5 bonds) ✗ Very high strain energy (33.1 kcal/mol) ✗ Geometry warnings ℹ SASA not computed

Score

-24.619

kcal/mol

-0.879

kcal/mol/HA

Fit Quality

-8.30

FQ (Leeson)

HAC

heavy atoms

511

LogP

3.68

cLogP

Strain ΔE

33.1 kcal/mol

SASA buried

computing…

Overall: Promising but geometrically suspicious

Binding evidence: strong

Native-like contacts: mixed

Ligand efficiency: excellent

Geometry reliability: low

Reason: geometry warning, clashes, strain 33.1 kcal/mol

Interaction summary

Collapsible panels

H-bonds 5 Hydrophobic 20 π–π 1 Clashes 16 Severe clashes 2

Final rank	10.186443421684531	Score	-24.6188
Inter norm	-1.08883	Intra norm	0.209591
Top1000	no	Excluded	yes
Contacts	11	H-bonds	5
Artifact reason	excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 30.4
Residues	A:ARG14;A:ASP161;A:LEU208;A:LEU209;A:LYS13;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TYR174;A:VAL211

Protein summary

258 residues

Protein target	T08	Atoms	3881
Residues	258	Chains	2
Residue summary	LEU: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

Native ligand reference

★ reference

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

Name	TbPTR1_cW_6RX6_Ready	Contacts	19
Pose	Open native pose	H-bonds	6
IFP residues	A:ARG14; A:ASP161; A:CYS168; A:GLY205; A:LEU208; A:LEU209; A:LYS178; A:MET213; A:NAP301; A:PHE171; A:PHE97; A:PRO210; A:PRO99; A:SER207; A:SER95; A:TRP221; A:TYR174; A:TYR98; A:VAL206
Current overlap	9	Native recall	0.47
Jaccard	0.43	RMSD	-
H-bond strict	2	Strict recall	0.33
H-bond same residue+role	2	Role recall	0.40
H-bond same residue	3	Residue recall	0.60

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
579	4.521799091885323	-1.18558	-27.82	6	12	10	0.53	0.20	-	no	Open
580	6.471882945170086	-1.1891	-31.3276	4	13	9	0.47	0.40	-	yes	Open
578	7.186189922227976	-1.16315	-27.1796	2	12	10	0.53	0.20	-	yes	Open
577	10.186443421684531	-1.08883	-24.6188	5	11	9	0.47	0.40	-	yes	Current

Molecular metrics

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

✓ Metrics available

Scoring & efficiency

Docking score -24.619kcal/mol

Ligand efficiency (LE) -0.8792kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -8.300

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

Heavy atom count 28HA

Physicochemical properties

Molecular weight 510.8Da

Lipinski: ≤ 500 Da

LogP (cLogP) 3.68

Lipinski: ≤ 5

Rotatable bonds 6

Conformational strain (MMFF94s)

Strain energy (ΔE) 33.09kcal/mol

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

Docked FF energy 41.30kcal/mol

Minimised FF energy 8.21kcal/mol

SASA & burial (FreeSASA)

not yet run

SASA has not been computed yet for this pose. Queue a background recompute to populate FreeSASA burial metrics without blocking the page.

KB_chagas_54