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 (-1.109 kcal/mol/HA) ✓ Good fit quality (FQ -10.22) ✓ Strong H-bond network (8 bonds) ✗ High strain energy (19.0 kcal/mol) ✗ Geometry warnings ✗ Protein contact clashes ℹ SASA not computed

Score

-28.828

kcal/mol

-1.109

kcal/mol/HA

Fit Quality

-10.22

FQ (Leeson)

HAC

heavy atoms

344

LogP

3.80

cLogP

Strain ΔE

19.0 kcal/mol

SASA buried

computing…

Interaction summary

Collapsible panels

H-bonds 8 Hydrophobic 20 π–π 5 Clashes 10 Severe clashes 0

Final rank	5.579415176715019	Score	-28.8283
Inter norm	-0.961739	Intra norm	-0.147041
Top1000	no	Excluded	no
Contacts	16	H-bonds	8
Artifact reason	geometry warning; 14 clashes; 10 protein contact clashes; moderate strain Δ 19.8
Residues	A:ARG141;A:ASN103;A:HIS102;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46

Protein summary

305 residues

Protein target	T21	Atoms	4646
Residues	305	Chains	2
Residue summary	ARG:576; ILE:532; VAL:512; GLU:420; ALA:360; PHE:240; HIS:238; LYS:220; THR:210; LEU:190; PRO:168; TYR:168; GLY:154; SER:154; ASP:144; ASN:112

Native ligand reference

★ reference

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

Name	3K7O	Contacts	14
Pose	Open native pose	H-bonds	16
IFP residues	A:ARG137; A:ARG141; A:ASN103; A:HIS102; A:HIS138; B:ASP10; B:CYS69; B:GLY70; B:GLY74; B:HIS11; B:ILE73; B:PRO12; B:SER71; B:TYR46
Current overlap	12	Native recall	0.86
Jaccard	0.67	RMSD	-
H-bond strict	4	Strict recall	0.33
H-bond same residue+role	4	Role recall	0.44
H-bond same residue	3	Residue recall	0.38

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
2549	5.579415176715019	-0.961739	-28.8283	8	16	12	0.86	0.44	-	no	Current
2542	5.877224075312539	-0.917853	-27.5112	10	15	11	0.79	0.44	-	no	Open
2546	6.210708960943309	-0.897654	-26.1805	8	16	11	0.79	0.33	-	no	Open
2547	6.485353369175215	-0.85166	-19.6966	10	16	13	0.93	0.33	-	no	Open
2543	6.555376617253203	-0.912801	-17.8154	10	15	12	0.86	0.44	-	no	Open
2544	5.748547354495998	-0.901664	-29.6204	11	15	12	0.86	0.67	-	yes	Open
2552	7.554472078266621	-0.908334	-29.3653	11	14	12	0.86	0.67	-	yes	Open
2550	9.050636645138342	-0.835091	-25.5035	9	15	13	0.93	0.67	-	yes	Open
2551	9.934600865281585	-0.765249	-14.1769	10	14	10	0.71	0.56	-	yes	Open
2548	55.80972890409987	-0.982394	-31.1369	11	15	13	0.93	0.67	-	yes	Open
2545	56.528733744967035	-0.970706	-26.8075	9	16	12	0.86	0.44	-	yes	Open
2553	60.178147449731696	-0.840908	-29.0499	9	16	12	0.86	0.44	-	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 -28.828kcal/mol

Ligand efficiency (LE) -1.1088kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -10.216

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

Heavy atom count 26HA

Physicochemical properties

Molecular weight 344.4Da

Lipinski: ≤ 500 Da

LogP (cLogP) 3.80

Lipinski: ≤ 5

Rotatable bonds 5

Conformational strain (MMFF94s)

Strain energy (ΔE) 19.04kcal/mol

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

Docked FF energy 115.68kcal/mol

Minimised FF energy 96.64kcal/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.

Z49620424