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 (-0.727 kcal/mol/HA) ✓ Good fit quality (FQ -6.94) ✗ Very high strain energy (70.2 kcal/mol) ✗ Geometry warnings ✗ Protein contact clashes ℹ SASA not computed

Score

-21.087

kcal/mol

-0.727

kcal/mol/HA

Fit Quality

-6.94

FQ (Leeson)

HAC

heavy atoms

396

LogP

2.90

cLogP

Strain ΔE

70.2 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, protein contact clashes, strain 70.2 kcal/mol

Interaction summary

Collapsible panels

H-bonds 1 Hydrophobic 24 π–π 3 Clashes 9 Severe clashes 0

Final rank	8.891354461712035	Score	-21.087
Inter norm	-0.735594	Intra norm	0.00845685
Top1000	no	Excluded	no
Contacts	10	H-bonds	1
Artifact reason	geometry warning; 17 clashes; 9 protein contact clashes; high strain Δ 68.1
Residues	A:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:TYR194;D:ARG287

Protein summary

308 residues

Protein target	T04	Atoms	4210
Residues	308	Chains	3
Residue summary	LEU:494; ALA:421; ARG:384; VAL:368; THR:295; TYR:231; SER:198; PRO:196; ILE:190; LYS:176; ASN:154; GLU:150; GLY:126; PHE:120; HIS:119; ASP:108

Native ligand reference

★ reference

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

Name	7PXX	Contacts	19
Pose	Open native pose	H-bonds	8
IFP residues	A:ARG17; A:ASP181; A:GLY225; A:HIS241; A:LEU188; A:LEU226; A:LEU229; A:LYS198; A:MET233; A:NDP302; A:PHE113; A:PRO115; A:SER111; A:SER112; A:SER227; A:TYR191; A:TYR194; A:VAL230; D:ARG287
Current overlap	10	Native recall	0.53
Jaccard	0.53	RMSD	-
H-bond strict	1	Strict recall	0.17
H-bond same residue+role	1	Role recall	0.20
H-bond same residue	1	Residue recall	0.20

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
236	8.891354461712035	-0.735594	-21.087	1	10	10	0.53	0.20	-	no	Current
439	10.137608898790562	-0.852866	-25.9938	7	18	0	0.00	0.00	-	no	Open
440	11.16361976595469	-1.11752	-34.255	4	17	0	0.00	0.00	-	no	Open
238	9.94565831720314	-0.764026	-16.0977	2	14	13	0.68	0.20	-	yes	Open
237	11.378385254109677	-0.859906	-25.2046	3	14	12	0.63	0.60	-	yes	Open
239	14.360884061584606	-0.722768	-18.6849	3	13	12	0.63	0.40	-	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 -21.087kcal/mol

Ligand efficiency (LE) -0.7271kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -6.941

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

Heavy atom count 29HA

Physicochemical properties

Molecular weight 396.4Da

Lipinski: ≤ 500 Da

LogP (cLogP) 2.90

Lipinski: ≤ 5

Rotatable bonds 8

Conformational strain (MMFF94s)

Strain energy (ΔE) 70.22kcal/mol

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

Docked FF energy 71.80kcal/mol

Minimised FF energy 1.57kcal/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_51