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 (-0.604 kcal/mol/HA) ✓ Good fit quality (FQ -6.05) ✗ Very high strain energy (39.7 kcal/mol) ✗ No H-bonds detected ✗ Geometry warnings ℹ SASA not computed

Score

-20.546

kcal/mol

-0.604

kcal/mol/HA

Fit Quality

-6.05

FQ (Leeson)

HAC

heavy atoms

463

LogP

1.53

cLogP

Strain ΔE

39.7 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 39.7 kcal/mol

Interaction summary

Collapsible panels

H-bonds 0 Hydrophobic 24 π–π 1 Clashes 5 Severe clashes 1

Final rank	55.381400745914476	Score	-20.5459
Inter norm	-0.586915	Intra norm	-0.017375
Top1000	no	Excluded	yes
Contacts	16	H-bonds	0
Artifact reason	excluded; geometry warning; 15 clashes; 1 protein clash
Residues	A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TRP25;A:VAL116

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	13	Native recall	0.62
Jaccard	0.54	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
1498	4.566445075279209	-0.592615	-20.5812	0	19	15	0.71	0.00	-	no	Open
1504	6.053177632258073	-0.790681	-25.5571	1	20	17	0.81	0.00	-	no	Open
1499	6.3341755700466775	-0.533154	-16.4491	0	17	13	0.62	0.00	-	no	Open
1503	55.42806403161922	-0.716594	-20.5111	1	20	17	0.81	0.00	-	no	Open
1497	55.51805198421518	-0.609314	-16.8502	0	19	15	0.71	0.00	-	no	Open
1501	55.225465557399815	-0.629483	-22.5712	1	17	15	0.71	0.20	-	yes	Open
1502	55.381400745914476	-0.586915	-20.5459	0	16	13	0.62	0.00	-	yes	Current
1500	56.39679518480585	-0.612118	-17.8035	1	20	17	0.81	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 -20.546kcal/mol

Ligand efficiency (LE) -0.6043kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -6.046

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

Heavy atom count 34HA

Physicochemical properties

Molecular weight 462.7Da

Lipinski: ≤ 500 Da

LogP (cLogP) 1.53

Lipinski: ≤ 5

Rotatable bonds 7

Conformational strain (MMFF94s)

Strain energy (ΔE) 39.72kcal/mol

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

Docked FF energy 216.29kcal/mol

Minimised FF energy 176.58kcal/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.

OSA_Lib_228