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 (-0.693 kcal/mol/HA) ✓ Good fit quality (FQ -6.75) ✓ Good H-bonds (3 bonds) ✗ High strain energy (18.2 kcal/mol) ✗ Geometry warnings ✗ Protein contact clashes ℹ SASA not computed

Score

-21.493

kcal/mol

-0.693

kcal/mol/HA

Fit Quality

-6.75

FQ (Leeson)

HAC

heavy atoms

500

LogP

5.10

cLogP

Strain ΔE

18.2 kcal/mol

SASA buried

computing…

Interaction summary

Collapsible panels

H-bonds 3 Hydrophobic 14 π–π 0 Clashes 3 Severe clashes 0

Final rank	3.608379302236511	Score	-21.4928
Inter norm	-0.694231	Intra norm	0.000914997
Top1000	no	Excluded	no
Contacts	13	H-bonds	3
Artifact reason	geometry warning; 14 clashes; 3 protein contact clashes; moderate strain Δ 16.7
Residues	B:ALA209;B:ALA90;B:GLY214;B:GLY215;B:GLY85;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:SER86;B:TYR210;B:VAL88

Protein summary

489 residues

Protein target	T15	Atoms	7420
Residues	489	Chains	1
Residue summary	VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:264; MET:204

Native ligand reference

★ reference

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

Name	9IFF	Contacts	13
Pose	Open native pose	H-bonds	0
IFP residues	B:ALA209; B:ARG74; B:ASN208; B:GLY214; B:GLY215; B:GLY85; B:LEU73; B:LYS211; B:MET70; B:PHE83; B:PRO212; B:PRO213; B:VAL88
Current overlap	9	Native recall	0.69
Jaccard	0.53	RMSD	-
H-bond strict	0	Strict recall	-
H-bond same residue+role	0	Role recall	-
H-bond same residue	0	Residue recall	-

Hydrogen bonds

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

π–π interactions

No π–π interactions detected for this pose.

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
1099	3.608379302236511	-0.694231	-21.4928	3	13	9	0.69	-	-	no	Current
1098	4.992153222089649	-0.825338	-25.2046	2	16	9	0.69	-	-	no	Open
1109	5.269668579342401	-0.674841	-20.3797	1	13	9	0.69	-	-	no	Open
1104	5.31107113846088	-0.682998	-21.6896	2	14	11	0.85	-	-	no	Open
1100	5.895345048749784	-0.674446	-17.8618	0	19	13	1.00	-	-	no	Open
1106	6.06855158483964	-0.821907	-25.0065	2	16	9	0.69	-	-	no	Open
1102	5.230601551913602	-0.822914	-24.8822	2	15	8	0.62	-	-	yes	Open
1105	6.416890182226409	-0.671784	-21.071	1	12	7	0.54	-	-	yes	Open
1108	7.124346100592001	-0.710239	-21.1667	0	19	13	1.00	-	-	yes	Open
1103	56.82282981514274	-0.611371	-18.3845	1	15	11	0.85	-	-	yes	Open
1101	57.510370939961696	-0.727579	-18.3383	1	16	8	0.62	-	-	yes	Open
1107	59.969878285667505	-0.62042	-19.0689	2	14	11	0.85	-	-	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 -21.493kcal/mol

Ligand efficiency (LE) -0.6933kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -6.754

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

Heavy atom count 31HA

Physicochemical properties

Molecular weight 500.3Da

Lipinski: ≤ 500 Da

LogP (cLogP) 5.10

Lipinski: ≤ 5

Rotatable bonds 3

Conformational strain (MMFF94s)

Strain energy (ΔE) 18.22kcal/mol

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

Docked FF energy 155.70kcal/mol

Minimised FF energy 137.48kcal/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.

OSA_Lib_61