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 ↗

Weak Marginal quality. Consider only alongside better-scoring alternatives.

✓ Excellent LE (-0.542 kcal/mol/HA) ✓ Good fit quality (FQ -5.28) ✓ Strong H-bond network (6 bonds) ✗ High strain energy (18.4 kcal/mol) ✗ Geometry warnings ℹ SASA not computed

Score

-16.808

kcal/mol

-0.542

kcal/mol/HA

Fit Quality

-5.28

FQ (Leeson)

HAC

heavy atoms

428

LogP

1.66

cLogP

Strain ΔE

18.4 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 18.4 kcal/mol

Interaction summary

Collapsible panels

H-bonds 6 Hydrophobic 24 π–π 3 Clashes 10 Severe clashes 2

Final rank	58.74856660686662	Score	-16.8078
Inter norm	-0.750677	Intra norm	0.208489
Top1000	no	Excluded	yes
Contacts	15	H-bonds	6
Artifact reason	excluded; hard geometry fail; 1 severe clash; 2 protein clashes
Residues	A:ARG17;A:ASP181;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194;A:VAL237;D:ARG287

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	14	Native recall	0.74
Jaccard	0.70	RMSD	-
H-bond strict	3	Strict recall	0.50
H-bond same residue+role	3	Role recall	0.60
H-bond same residue	3	Residue recall	0.60

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
1788	6.473763291559157	-0.654244	-18.5515	1	12	10	0.53	0.20	-	no	Open
2228	6.6163147373285405	-0.849264	-24.0636	8	11	0	0.00	0.00	-	no	Open
2231	8.871962906509372	-0.818698	-20.9483	6	19	0	0.00	0.00	-	no	Open
2229	6.960378636144986	-0.744596	-24.7408	7	17	0	0.00	0.00	-	yes	Open
1791	7.825569132459355	-0.854391	-25.5863	4	12	12	0.63	0.40	-	yes	Open
1789	7.947902231852522	-0.781709	-21.5431	4	15	11	0.58	0.20	-	yes	Open
2230	56.74321607275541	-0.708008	-19.188	4	18	0	0.00	0.00	-	yes	Open
1790	58.74856660686662	-0.750677	-16.8078	6	15	14	0.74	0.60	-	yes	Current

Molecular metrics

FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.

✓ Metrics available

Scoring & efficiency

Docking score -16.808kcal/mol

Ligand efficiency (LE) -0.5422kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -5.282

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

Heavy atom count 31HA

Physicochemical properties

Molecular weight 427.5Da

Lipinski: ≤ 500 Da

LogP (cLogP) 1.66

Lipinski: ≤ 5

Rotatable bonds 4

Conformational strain (MMFF94s)

Strain energy (ΔE) 18.37kcal/mol

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

Docked FF energy -7.88kcal/mol

Minimised FF energy -26.25kcal/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.

Z1521553597