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.

✓ Acceptable LE (-0.240 kcal/mol/HA) ✓ Good fit quality (FQ -2.15) ✗ Very high strain energy (22.7 kcal/mol) ✗ No H-bonds detected ✗ Geometry warnings ℹ SASA not computed

Score

-5.758

kcal/mol

-0.240

kcal/mol/HA

Fit Quality

-2.15

FQ (Leeson)

HAC

heavy atoms

322

LogP

3.19

cLogP

Strain ΔE

22.7 kcal/mol

SASA buried

computing…

Overall: Likely artefact or unreliable pose

Binding evidence: weak

Native-like contacts: strong

Ligand efficiency: acceptable

Geometry reliability: low

Reason: geometry warning, clashes, strain 22.7 kcal/mol

Interaction summary

Collapsible panels

H-bonds 0 Hydrophobic 15 π–π 3 Clashes 16 Severe clashes 1

Final rank	8.176416929600043	Score	-5.75832
Inter norm	-0.63778	Intra norm	0.39785
Top1000	no	Excluded	yes
Contacts	12	H-bonds	0
Artifact reason	excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 27.1
Residues	A:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR194;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	12	Native recall	0.63
Jaccard	0.63	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
1308	3.5581947734547623	-0.955682	-39.7339	0	15	14	0.74	0.00	-	no	Open
1309	3.8910946977320826	-0.621543	-11.3831	0	12	12	0.63	0.00	-	no	Open
1304	3.8570512520581826	-0.920966	-17.8731	3	12	12	0.63	0.00	-	yes	Open
1310	4.340372053343102	-0.887248	-17.065	3	12	12	0.63	0.00	-	yes	Open
1306	4.926435324388029	-0.960189	-18.1461	2	12	12	0.63	0.00	-	yes	Open
1303	5.085833785511492	-0.6022	-11.7926	0	11	11	0.58	0.00	-	yes	Open
1305	8.176416929600043	-0.63778	-5.75832	0	12	12	0.63	0.00	-	yes	Current
1307	11.393465178559207	-0.729131	-29.3745	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 -5.758kcal/mol

Ligand efficiency (LE) -0.2399kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -2.150

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

Heavy atom count 24HA

Physicochemical properties

Molecular weight 322.4Da

Lipinski: ≤ 500 Da

LogP (cLogP) 3.19

Lipinski: ≤ 5

Rotatable bonds 5

Conformational strain (MMFF94s)

Strain energy (ΔE) 22.72kcal/mol

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

Docked FF energy 81.05kcal/mol

Minimised FF energy 58.32kcal/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.

Z266758736