Docking pose detail

Molecular metrics status: done

Cached molecular metrics are available for this pose.

Metrics cached · SASA missing

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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 (-0.641 kcal/mol/HA) ✓ Good fit quality (FQ -5.74) ✗ Very high strain energy (21.4 kcal/mol) ✗ No H-bonds detected ✗ Geometry warnings ℹ SASA not computed

Score

-15.376

kcal/mol

-0.641

kcal/mol/HA

Fit Quality

-5.74

FQ (Leeson)

HAC

heavy atoms

321

LogP

3.30

cLogP

Strain ΔE

21.4 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 21.4 kcal/mol

Interaction summary

Collapsible panels

H-bonds 0 Hydrophobic 13 π–π 1 Clashes 5 Severe clashes 1

Final rank	5.092966890800605	Score	-15.3757
Inter norm	-0.639931	Intra norm	-0.000722545
Top1000	no	Excluded	yes
Contacts	8	H-bonds	0
Artifact reason	excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 21.5
Residues	A:ARG17;A:ASP232;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR194;A:VAL230

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	7	Native recall	0.37
Jaccard	0.35	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
1834	3.559112869405851	-0.992615	-23.0057	1	10	10	0.53	0.20	-	no	Open
1838	3.602251918222905	-0.979757	-24.3232	1	10	10	0.53	0.20	-	no	Open
1839	4.63473232950621	-1.10805	-21.265	2	14	13	0.68	0.20	-	no	Open
1837	5.071520981088549	-1.07166	-23.9458	2	10	10	0.53	0.20	-	no	Open
1840	5.092966890800605	-0.639931	-15.3757	0	8	7	0.37	0.00	-	yes	Current
1836	6.377285947200357	-0.795735	-13.6747	2	11	10	0.53	0.20	-	yes	Open
1835	56.22879475428314	-1.21797	-24.3767	2	13	13	0.68	0.20	-	yes	Open
1841	57.19919091581646	-1.08041	-20.5909	2	12	12	0.63	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 -15.376kcal/mol

Ligand efficiency (LE) -0.6407kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -5.741

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

Heavy atom count 24HA

Physicochemical properties

Molecular weight 321.3Da

Lipinski: ≤ 500 Da

LogP (cLogP) 3.30

Lipinski: ≤ 5

Rotatable bonds 3

Conformational strain (MMFF94s)

Strain energy (ΔE) 21.36kcal/mol

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

Docked FF energy 123.98kcal/mol

Minimised FF energy 102.63kcal/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.

Z49728513