Docking pose detail

Molecular metrics status: done

Cached molecular metrics are available for this pose.

Metrics cached · SASA missing

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 (-0.792 kcal/mol/HA) ✓ Good fit quality (FQ -7.72) ✓ Strong H-bond network (6 bonds) ✗ High strain energy (19.9 kcal/mol) ✗ Geometry warnings ℹ SASA not computed

Score

-24.560

kcal/mol

-0.792

kcal/mol/HA

Fit Quality

-7.72

FQ (Leeson)

HAC

heavy atoms

417

LogP

5.74

cLogP

Strain ΔE

19.9 kcal/mol

SASA buried

computing…

Overall: Promising but geometrically suspicious

Binding evidence: strong

Native-like contacts: strong

Ligand efficiency: excellent

Geometry reliability: low

Reason: geometry warning, clashes, strain 19.9 kcal/mol

Interaction summary

Collapsible panels

H-bonds 6 Hydrophobic 24 π–π 0 Clashes 11 Severe clashes 2

Final rank	57.40060208244586	Score	-24.5598
Inter norm	-0.711656	Intra norm	-0.0805941
Top1000	no	Excluded	yes
Contacts	18	H-bonds	5
Artifact reason	excluded; geometry warning; 11 clashes; 2 protein clashes
Residues	A:ALA10;A:ASN65;A:ASP22;A:GLN36;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:TYR122;A:VAL116;A:VAL9

Protein summary

200 residues

Protein target	T02	Atoms	3128
Residues	200	Chains	2
Residue summary	LYS:374; LEU:361; GLU:240; VAL:224; ARG:192; PHE:180; ILE:171; PRO:168; ASN:140; SER:132; TYR:126; GLN:119; ASP:108; MET:102; THR:98; GLY:91

Native ligand reference

★ reference

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

Name	5SD8	Contacts	21
Pose	Open native pose	H-bonds	5
IFP residues	A:ALA10; A:ASN65; A:ASP22; A:GLN36; A:GLU31; A:GLY117; A:GLY21; A:ILE61; A:ILE8; A:LEU23; A:LEU68; A:NAP201; A:PHE32; A:PHE35; A:PRO62; A:SER60; A:THR137; A:THR57; A:TYR122; A:VAL116; A:VAL9
Current overlap	18	Native recall	0.86
Jaccard	0.86	RMSD	-
H-bond strict	2	Strict recall	0.40
H-bond same residue+role	2	Role recall	0.40
H-bond same residue	2	Residue recall	0.40

Hydrogen bonds

Mode: permissive. 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
1903	3.225080495081314	-0.718751	-18.9388	0	18	15	0.71	0.00	-	no	Open
1901	3.232786661666102	-0.784837	-28.0886	4	19	16	0.76	0.20	-	no	Open
1897	3.2717383278674532	-0.806531	-23.0023	3	18	15	0.71	0.00	-	no	Open
1900	54.0721340381577	-0.67479	-22.0068	0	17	14	0.67	0.00	-	no	Open
1899	54.431759516005755	-0.707527	-19.8134	2	18	15	0.71	0.40	-	yes	Open
1898	55.15582025896158	-0.698154	-21.1577	3	19	16	0.76	0.20	-	yes	Open
1902	55.52896659749412	-0.704381	-21.6147	1	18	16	0.76	0.20	-	yes	Open
1896	57.40060208244586	-0.711656	-24.5598	5	18	18	0.86	0.40	-	yes	Current

Molecular metrics

FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.

✓ Metrics available

Scoring & efficiency

Docking score -24.560kcal/mol

Ligand efficiency (LE) -0.7923kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -7.718

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

Heavy atom count 31HA

Physicochemical properties

Molecular weight 416.6Da

Lipinski: ≤ 500 Da

LogP (cLogP) 5.74

Lipinski: ≤ 5

Rotatable bonds 2

Conformational strain (MMFF94s)

Strain energy (ΔE) 19.87kcal/mol

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

Docked FF energy 96.56kcal/mol

Minimised FF energy 76.69kcal/mol

SASA & burial (FreeSASA)

not yet run

SASA has not been computed yet for this pose. Queue a background recompute to populate FreeSASA burial metrics without blocking the page.

TC64