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 ↗

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

✓ Excellent LE (-0.632 kcal/mol/HA) ✓ Good fit quality (FQ -6.21) ✗ Very high strain energy (37.8 kcal/mol) ✗ Geometry warnings ✗ Protein contact clashes ℹ SASA not computed

Score

-20.212

kcal/mol

-0.632

kcal/mol/HA

Fit Quality

-6.21

FQ (Leeson)

HAC

heavy atoms

463

LogP

5.74

cLogP

Strain ΔE

37.8 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, protein contact clashes, strain 37.8 kcal/mol

Interaction summary

Collapsible panels

H-bonds 2 Hydrophobic 24 π–π 3 Clashes 8 Severe clashes 0

Final rank	6.341659014458244	Score	-20.2121
Inter norm	-0.788881	Intra norm	0.157255
Top1000	no	Excluded	no
Contacts	19	H-bonds	2
Artifact reason	geometry warning; 14 clashes; 8 protein contact clashes; high strain Δ 39.0
Residues	A:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:THR137;A:THR57;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: strict.

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	16	Native recall	0.76
Jaccard	0.67	RMSD	-
H-bond strict	1	Strict recall	0.20
H-bond same residue+role	1	Role recall	0.20
H-bond same residue	1	Residue recall	0.20

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
3245	4.622816935497649	-0.643207	-18.6855	3	17	17	0.81	0.00	-	no	Open
2756	5.458848307728172	-0.604326	-15.8662	5	13	0	0.00	0.00	-	no	Open
3246	6.341659014458244	-0.788881	-20.2121	2	19	16	0.76	0.20	-	no	Current
2292	6.8116642948434	-0.994746	-26.6652	5	16	0	0.00	0.00	-	no	Open
2293	6.433928564739298	-0.892806	-24.2059	2	19	0	0.00	0.00	-	yes	Open
2757	9.266257153898845	-0.673486	-17.9248	5	13	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 -20.212kcal/mol

Ligand efficiency (LE) -0.6316kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -6.211

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

Heavy atom count 32HA

Physicochemical properties

Molecular weight 463.0Da

Lipinski: ≤ 500 Da

LogP (cLogP) 5.74

Lipinski: ≤ 5

Rotatable bonds 8

Conformational strain (MMFF94s)

Strain energy (ΔE) 37.76kcal/mol

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

Docked FF energy 129.39kcal/mol

Minimised FF energy 91.63kcal/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.

Z49835124