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 ↗

Reject Multiple quality flags — this pose should be deprioritised or discarded.

✓ Excellent LE (-0.722 kcal/mol/HA) ✓ Good fit quality (FQ -6.65) ✓ Good H-bonds (5 bonds) ✗ Very high strain energy (22.4 kcal/mol) ✗ Geometry warnings ✗ Protein contact clashes ℹ SASA not computed

Score

-18.775

kcal/mol

-0.722

kcal/mol/HA

Fit Quality

-6.65

FQ (Leeson)

HAC

heavy atoms

353

LogP

3.22

cLogP

Strain ΔE

22.4 kcal/mol

SASA buried

computing…

Interaction summary

Collapsible panels

H-bonds 5 Hydrophobic 15 π–π 2 Clashes 11 Severe clashes 0

Final rank	6.34138613670356	Score	-18.7751
Inter norm	-0.779414	Intra norm	0.0572957
Top1000	no	Excluded	no
Contacts	16	H-bonds	5
Artifact reason	geometry warning; 10 clashes; 11 protein contact clashes; high strain Δ 36.8
Residues	A:ARG137;A:ARG141;A:ASN103;A:GLU135;A:HIS102;A:HIS138;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	14	Native recall	1.00
Jaccard	0.88	RMSD	-
H-bond strict	4	Strict recall	0.33
H-bond same residue+role	4	Role recall	0.44
H-bond same residue	4	Residue recall	0.50

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
961	2.550038959399132	-0.932286	-23.6736	6	15	13	0.93	0.33	-	no	Open
960	3.8194754317337525	-1.00943	-25.6491	7	16	13	0.93	0.33	-	no	Open
969	4.057445195856046	-0.904099	-22.909	6	14	12	0.86	0.33	-	no	Open
967	4.479820075606998	-0.943933	-24.4439	5	16	13	0.93	0.33	-	no	Open
958	5.0126652011051425	-0.771068	-18.8886	4	16	14	1.00	0.33	-	no	Open
966	6.34138613670356	-0.779414	-18.7751	5	16	14	1.00	0.44	-	no	Current
968	53.390607091562146	-0.916816	-23.7628	5	16	13	0.93	0.33	-	yes	Open
971	53.47007889043999	-0.902857	-23.3282	4	15	13	0.93	0.33	-	yes	Open
959	54.64954795839377	-0.948057	-23.5768	7	16	13	0.93	0.33	-	yes	Open
973	55.257784868304164	-0.938606	-25.1572	6	16	13	0.93	0.33	-	yes	Open
972	55.936653633307984	-1.01378	-24.3297	6	15	13	0.93	0.33	-	yes	Open
964	55.946605456023214	-0.985188	-24.7651	6	16	13	0.93	0.33	-	yes	Open
962	56.04901134856392	-0.60007	-10.1783	3	15	12	0.86	0.22	-	yes	Open
965	56.24606969327556	-0.940399	-24.3271	5	14	13	0.93	0.33	-	yes	Open
963	56.376143149654375	-1.0038	-25.2322	6	16	13	0.93	0.33	-	yes	Open
970	56.4456838936323	-0.63433	-15.4348	3	18	13	0.93	0.22	-	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 -18.775kcal/mol

Ligand efficiency (LE) -0.7221kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -6.653

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

Heavy atom count 26HA

Physicochemical properties

Molecular weight 353.5Da

Lipinski: ≤ 500 Da

LogP (cLogP) 3.22

Lipinski: ≤ 5

Rotatable bonds 3

Conformational strain (MMFF94s)

Strain energy (ΔE) 22.42kcal/mol

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

Docked FF energy 91.10kcal/mol

Minimised FF energy 68.68kcal/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.

TC107