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 (-0.414 kcal/mol/HA) ✓ Good fit quality (FQ -4.10) ✗ Very high strain energy (46.3 kcal/mol) ✗ No H-bonds detected ✗ Geometry warnings ℹ SASA not computed

Score

-13.650

kcal/mol

-0.414

kcal/mol/HA

Fit Quality

-4.10

FQ (Leeson)

HAC

heavy atoms

483

LogP

3.01

cLogP

Strain ΔE

46.3 kcal/mol

SASA buried

computing…

Overall: Promising but geometrically suspicious

Binding evidence: strong

Native-like contacts: mixed

Ligand efficiency: excellent

Geometry reliability: low

Reason: geometry warning, clashes, strain 46.3 kcal/mol

Interaction summary

Collapsible panels

H-bonds 0 Hydrophobic 21 π–π 2 Clashes 5 Severe clashes 1

Final rank	6.498548219253563	Score	-13.6504
Inter norm	-0.382843	Intra norm	-0.0308055
Top1000	no	Excluded	yes
Contacts	11	H-bonds	0
Artifact reason	excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 41.9
Residues	A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS244;A:MET233;A:NDP302;A:PHE113;A:PRO115;A:TYR191;A:VAL237

Protein summary

308 residues

Protein target	T04	Atoms	4210
Residues	308	Chains	3
Residue summary	LEU:494; ALA:421; ARG:384; VAL:368; THR:295; TYR:231; SER:198; PRO:196; ILE:190; LYS:176; ASN:154; GLU:150; GLY:126; PHE:120; HIS:119; ASP:108

Native ligand reference

★ reference

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

Name	7PXX	Contacts	19
Pose	Open native pose	H-bonds	8
IFP residues	A:ARG17; A:ASP181; A:GLY225; A:HIS241; A:LEU188; A:LEU226; A:LEU229; A:LYS198; A:MET233; A:NDP302; A:PHE113; A:PRO115; A:SER111; A:SER112; A:SER227; A:TYR191; A:TYR194; A:VAL230; D:ARG287
Current overlap	9	Native recall	0.47
Jaccard	0.43	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
2537	3.455839654568478	-0.757948	-29.5722	1	21	0	0.00	0.00	-	no	Open
2535	3.89644365418305	-0.770178	-26.4784	2	20	0	0.00	0.00	-	no	Open
1013	5.903775398797908	-0.571642	-22.0526	1	15	11	0.58	0.00	-	no	Open
2536	4.967737035547634	-0.75293	-28.5834	2	19	0	0.00	0.00	-	yes	Open
1011	6.498548219253563	-0.382843	-13.6504	0	11	9	0.47	0.00	-	yes	Current
1010	7.850835846672426	-0.774494	-27.4796	1	11	10	0.53	0.20	-	yes	Open
2534	55.41442080022842	-0.714554	-23.3488	3	16	0	0.00	0.00	-	yes	Open
1012	57.42182636180458	-0.706971	-24.8316	1	11	10	0.53	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 -13.650kcal/mol

Ligand efficiency (LE) -0.4136kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -4.104

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

Heavy atom count 33HA

Physicochemical properties

Molecular weight 482.6Da

Lipinski: ≤ 500 Da

LogP (cLogP) 3.01

Lipinski: ≤ 5

Rotatable bonds 7

Conformational strain (MMFF94s)

Strain energy (ΔE) 46.29kcal/mol

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

Docked FF energy -7.44kcal/mol

Minimised FF energy -53.73kcal/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.

Z27116094