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 (-0.430 kcal/mol/HA) ✓ Good fit quality (FQ -4.52) ✗ Very high strain energy (41.6 kcal/mol) ✗ No H-bonds detected ✗ Geometry warnings ✗ Protein contact clashes ℹ SASA not computed

Score

-17.648

kcal/mol

-0.430

kcal/mol/HA

Fit Quality

-4.52

FQ (Leeson)

HAC

heavy atoms

559

LogP

5.24

cLogP

Strain ΔE

41.6 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 41.6 kcal/mol

Interaction summary

Collapsible panels

H-bonds 0 Hydrophobic 24 π–π 2 Clashes 4 Severe clashes 0

Final rank	6.456097391335449	Score	-17.6478
Inter norm	-0.51678	Intra norm	0.0863449
Top1000	no	Excluded	no
Contacts	19	H-bonds	0
Artifact reason	geometry warning; 17 clashes; 4 protein contact clashes; high strain Δ 48.3
Residues	A:ALA10;A:ASN65;A:ASP22;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TRP25;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	0	Strict recall	0.00
H-bond same residue+role	0	Role recall	0.00
H-bond same residue	0	Residue recall	0.00

Hydrogen bonds

No hydrogen bonds detected for this pose.

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
1983	6.198419642775267	-0.615195	-20.3619	4	22	18	0.86	0.60	-	no	Open
1984	6.456097391335449	-0.51678	-17.6478	0	19	16	0.76	0.00	-	no	Current
1986	6.639728703261415	-0.544829	-20.4029	7	20	17	0.81	0.80	-	no	Open
1988	7.757298786472855	-0.552989	-19.6248	4	19	16	0.76	0.40	-	yes	Open
1985	7.757604301678222	-0.552268	-18.9133	4	20	17	0.81	0.60	-	yes	Open
1987	56.93191353495689	-0.643979	-19.6731	5	23	19	0.90	0.20	-	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 -17.648kcal/mol

Ligand efficiency (LE) -0.4304kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -4.523

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

Heavy atom count 41HA

Physicochemical properties

Molecular weight 558.7Da

Lipinski: ≤ 500 Da

LogP (cLogP) 5.24

Lipinski: ≤ 5

Rotatable bonds 10

Conformational strain (MMFF94s)

Strain energy (ΔE) 41.65kcal/mol

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

Docked FF energy 148.31kcal/mol

Minimised FF energy 106.66kcal/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.

TC484