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 (-1.004 kcal/mol/HA) ✓ Good fit quality (FQ -8.40) ✓ Strong H-bond network (6 bonds) ✗ Moderate strain (7.6 kcal/mol) ✗ Geometry warnings ✗ Protein contact clashes ℹ SASA not computed

Score

-20.071

kcal/mol

-1.004

kcal/mol/HA

Fit Quality

-8.40

FQ (Leeson)

HAC

heavy atoms

310

LogP

2.86

cLogP

Strain ΔE

7.6 kcal/mol

SASA buried

computing…

Interaction summary

Collapsible panels

H-bonds 6 Hydrophobic 12 π–π 3 Clashes 8 Severe clashes 0

Final rank	3.4879142678187636	Score	-20.0714
Inter norm	-1.16602	Intra norm	0.162445
Top1000	no	Excluded	no
Contacts	16	H-bonds	6
Artifact reason	geometry warning; 8 clashes; 8 protein contact clashes; moderate strain Δ 15.4
Residues	A:ARG137;A:ARG141;A:ASN103;A:HIS102;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:MET75;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	13	Native recall	0.93
Jaccard	0.76	RMSD	-
H-bond strict	6	Strict recall	0.50
H-bond same residue+role	6	Role recall	0.67
H-bond same residue	6	Residue recall	0.75

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
2063	3.4879142678187636	-1.16602	-20.0714	6	16	13	0.93	0.67	-	no	Current
1764	4.418207854043663	-1.0602	-21.537	12	14	0	0.00	0.00	-	no	Open
1768	4.686807923398322	-1.19277	-19.4594	9	14	0	0.00	0.00	-	yes	Open
2061	4.862111215327307	-1.08728	-19.3853	6	16	13	0.93	0.67	-	yes	Open
2062	5.118902326671321	-0.909129	-19.4755	8	13	12	0.86	0.22	-	yes	Open
1769	5.907084249762375	-1.07326	-19.1445	5	14	0	0.00	0.00	-	yes	Open
1765	6.033349552671407	-0.953792	-17.8197	6	12	0	0.00	0.00	-	yes	Open
1770	6.976321870869495	-1.25143	-27.5261	9	13	0	0.00	0.00	-	yes	Open
1771	8.283244065115673	-1.07815	-25.2475	8	16	0	0.00	0.00	-	yes	Open
1766	8.549245249550346	-1.04113	-23.678	9	12	0	0.00	0.00	-	yes	Open
2064	10.114048737460498	-0.907043	-19.2838	12	16	11	0.79	0.44	-	yes	Open
1767	10.855984804770271	-0.956867	-24.9133	5	17	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 -20.071kcal/mol

Ligand efficiency (LE) -1.0036kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -8.398

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

Heavy atom count 20HA

Physicochemical properties

Molecular weight 310.1Da

Lipinski: ≤ 500 Da

LogP (cLogP) 2.86

Lipinski: ≤ 5

Rotatable bonds 3

Conformational strain (MMFF94s)

Strain energy (ΔE) 7.59kcal/mol

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

Docked FF energy 51.15kcal/mol

Minimised FF energy 43.56kcal/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.

Z49547116