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 (-0.844 kcal/mol/HA) ✓ Good fit quality (FQ -7.20) ✓ Good H-bonds (3 bonds) ✗ High strain energy (17.7 kcal/mol) ✗ Geometry warnings ℹ SASA not computed

Score

-17.714

kcal/mol

-0.844

kcal/mol/HA

Fit Quality

-7.20

FQ (Leeson)

HAC

heavy atoms

283

LogP

2.99

cLogP

Strain ΔE

17.7 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 17.7 kcal/mol

Interaction summary

Collapsible panels

H-bonds 3 Hydrophobic 21 π–π 4 Clashes 8 Severe clashes 1

Final rank	5.079756412899772	Score	-17.714
Inter norm	-0.946087	Intra norm	0.102565
Top1000	no	Excluded	yes
Contacts	10	H-bonds	3
Artifact reason	excluded; geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 19.6
Residues	A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:TYR191;A:TYR194

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	10	Native recall	0.53
Jaccard	0.53	RMSD	-
H-bond strict	2	Strict recall	0.33
H-bond same residue+role	2	Role recall	0.40
H-bond same residue	2	Residue recall	0.40

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
1942	2.5044547755163142	-0.930363	-12.0373	2	9	9	0.47	0.20	-	no	Open
1944	2.787746423550288	-1.16836	-18.7263	1	11	11	0.58	0.20	-	no	Open
1945	5.057546949496257	-0.772865	-12.9076	6	11	11	0.58	0.40	-	no	Open
1941	5.079756412899772	-0.946087	-17.714	3	10	10	0.53	0.40	-	yes	Current
1943	5.403288061381188	-0.944832	-17.3321	1	11	11	0.58	0.00	-	yes	Open
1946	5.4847065029150865	-0.895442	-12.4889	1	14	14	0.74	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 -17.714kcal/mol

Ligand efficiency (LE) -0.8435kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -7.195

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

Heavy atom count 21HA

Physicochemical properties

Molecular weight 283.3Da

Lipinski: ≤ 500 Da

LogP (cLogP) 2.99

Lipinski: ≤ 5

Rotatable bonds 4

Conformational strain (MMFF94s)

Strain energy (ΔE) 17.74kcal/mol

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

Docked FF energy 74.51kcal/mol

Minimised FF energy 56.77kcal/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.

Z56792679