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 (-0.453 kcal/mol/HA) ✓ Good fit quality (FQ -4.46) ✗ High strain energy (19.7 kcal/mol) ✗ Geometry warnings ✗ Protein contact clashes ℹ SASA not computed

Score

-14.507

kcal/mol

-0.453

kcal/mol/HA

Fit Quality

-4.46

FQ (Leeson)

HAC

heavy atoms

434

LogP

2.28

cLogP

Strain ΔE

19.7 kcal/mol

SASA buried

computing…

Interaction summary

Collapsible panels

H-bonds 2 Hydrophobic 20 π–π 1 Clashes 3 Severe clashes 0

Final rank	2.9779117518077545	Score	-14.5069
Inter norm	-0.431921	Intra norm	-0.0214207
Top1000	no	Excluded	no
Contacts	13	H-bonds	2
Artifact reason	geometry warning; 10 clashes; 3 protein contact clashes; moderate strain Δ 17.6
Residues	A:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:MET400;A:MET471;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER470;A:THR397

Protein summary

492 residues

Protein target	T20	Atoms	7539
Residues	492	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:221

Native ligand reference

★ reference

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

Name	9IFH	Contacts	8
Pose	Open native pose	H-bonds	2
IFP residues	A:ASN402; A:GLU467; A:LEU399; A:PHE396; A:PRO398; A:SER394; A:SER470; A:THR397
Current overlap	8	Native recall	1.00
Jaccard	0.62	RMSD	-
H-bond strict	1	Strict recall	0.50
H-bond same residue+role	1	Role recall	1.00
H-bond same residue	1	Residue recall	1.00

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
1269	2.909210462799097	-0.514927	-16.1237	2	14	6	0.75	1.00	-	no	Open
1271	2.9779117518077545	-0.431921	-14.5069	2	13	8	1.00	1.00	-	no	Current
1276	3.464661298048396	-0.488234	-13.9949	2	13	7	0.88	1.00	-	no	Open
741	3.6100381448227	-0.699725	-20.9323	1	19	0	0.00	0.00	-	no	Open
743	4.24510402056308	-0.760558	-19.6961	2	18	0	0.00	0.00	-	no	Open
744	5.2965341655482465	-0.554102	-18.2496	1	17	0	0.00	0.00	-	no	Open
1270	53.01862370671822	-0.46478	-15.131	2	10	7	0.88	0.00	-	no	Open
1273	53.446866318298206	-0.473355	-13.3757	2	11	5	0.62	1.00	-	no	Open
1275	53.664951852436694	-0.551896	-15.7327	2	13	7	0.88	1.00	-	no	Open
1272	53.872598560602995	-0.419072	-10.9582	2	11	8	1.00	0.00	-	no	Open
1274	54.96629643592604	-0.479462	-11.7408	2	12	5	0.62	1.00	-	yes	Open
742	55.378771112454956	-0.524269	-16.4612	1	16	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 -14.507kcal/mol

Ligand efficiency (LE) -0.4533kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -4.458

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

Heavy atom count 32HA

Physicochemical properties

Molecular weight 433.7Da

Lipinski: ≤ 500 Da

LogP (cLogP) 2.28

Lipinski: ≤ 5

Rotatable bonds 7

Conformational strain (MMFF94s)

Strain energy (ΔE) 19.70kcal/mol

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

Docked FF energy 139.70kcal/mol

Minimised FF energy 120.00kcal/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_280