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 (-0.705 kcal/mol/HA) ✓ Good fit quality (FQ -6.73) ✗ Very high strain energy (27.9 kcal/mol) ✗ Geometry warnings ℹ SASA not computed

Score

-20.450

kcal/mol

-0.705

kcal/mol/HA

Fit Quality

-6.73

FQ (Leeson)

HAC

heavy atoms

416

LogP

3.38

cLogP

Strain ΔE

27.9 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 27.9 kcal/mol

Interaction summary

Collapsible panels

H-bonds 2 Hydrophobic 24 π–π 3 Clashes 11 Severe clashes 1

Final rank	7.13627460942797	Score	-20.4496
Inter norm	-0.775609	Intra norm	0.0704488
Top1000	no	Excluded	yes
Contacts	12	H-bonds	2
Artifact reason	excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 31.3
Residues	A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR191;A:TYR194;A:VAL230;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	1	Residue recall	0.20

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
213	4.782200032021138	-0.854823	-20.8223	1	15	0	0.00	0.00	-	no	Open
215	5.162271922737306	-0.772911	-20.4802	1	20	0	0.00	0.00	-	no	Open
214	5.391691066091563	-0.897655	-23.0785	0	16	0	0.00	0.00	-	no	Open
104	5.905001126657536	-0.955789	-26.1889	2	13	13	0.68	0.20	-	no	Open
105	7.13627460942797	-0.775609	-20.4496	2	12	12	0.63	0.00	-	yes	Current
106	8.887983597186631	-0.803881	-20.2955	3	13	13	0.68	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 -20.450kcal/mol

Ligand efficiency (LE) -0.7052kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -6.731

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

Heavy atom count 29HA

Physicochemical properties

Molecular weight 415.9Da

Lipinski: ≤ 500 Da

LogP (cLogP) 3.38

Lipinski: ≤ 5

Rotatable bonds 6

Conformational strain (MMFF94s)

Strain energy (ΔE) 27.87kcal/mol

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

Docked FF energy 10.65kcal/mol

Minimised FF energy -17.22kcal/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.

OHD_TB2020_35