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 (-0.939 kcal/mol/HA) ✓ Good fit quality (FQ -9.39) ✓ Strong H-bond network (13 bonds) ✗ Very high strain energy (45.9 kcal/mol) ✗ Geometry warnings ✗ Protein contact clashes ℹ SASA not computed

Score

-31.926

kcal/mol

-0.939

kcal/mol/HA

Fit Quality

-9.39

FQ (Leeson)

HAC

heavy atoms

463

LogP

2.49

cLogP

Strain ΔE

45.9 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, protein contact clashes, strain 45.9 kcal/mol

Interaction summary

Collapsible panels

H-bonds 13 Hydrophobic 24 π–π 2 Clashes 15 Severe clashes 0

Final rank	9.415712583318854	Score	-31.9259
Inter norm	-1.01269	Intra norm	0.0725736
Top1000	no	Excluded	no
Contacts	17	H-bonds	13
Artifact reason	geometry warning; 15 clashes; 15 protein contact clashes; high strain Δ 57.8
Residues	A:ALA96;A:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLN166;A:LEU208;A:LEU209;A:LYS13;A:MET163;A:NAP301;A:PHE97;A:PRO167;A:PRO210;A:TYR174;A:VAL164;A:VAL211

Protein summary

258 residues

Protein target	T08	Atoms	3881
Residues	258	Chains	2
Residue summary	LEU:437; VAL:433; ALA:361; ARG:288; ILE:266; GLU:210; LYS:198; SER:198; ASN:182; THR:154; GLN:153; PHE:140; PRO:140; TYR:126; GLY:112; HIS:103

Native ligand reference

★ reference

Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.

Name	TbPTR1_cW_6RX6_Ready	Contacts	19
Pose	Open native pose	H-bonds	6
IFP residues	A:ARG14; A:ASP161; A:CYS168; A:GLY205; A:LEU208; A:LEU209; A:LYS178; A:MET213; A:NAP301; A:PHE171; A:PHE97; A:PRO210; A:PRO99; A:SER207; A:SER95; A:TRP221; A:TYR174; A:TYR98; A:VAL206
Current overlap	9	Native recall	0.47
Jaccard	0.33	RMSD	-
H-bond strict	1	Strict recall	0.17
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
1613	7.736120229076166	-0.529864	-7.16598	10	15	0	0.00	0.00	-	no	Open
1239	8.72386178262099	-0.611125	-16.7317	6	17	0	0.00	0.00	-	no	Open
891	8.85603299772989	-0.714865	-16.8707	10	14	14	0.74	0.80	-	no	Open
1061	9.415712583318854	-1.01269	-31.9259	13	17	9	0.47	0.40	-	no	Current
1518	9.535822871672837	-0.76868	-17.8174	16	20	0	0.00	0.00	-	no	Open
1062	6.062467174552658	-0.959352	-31.5935	8	19	13	0.68	0.40	-	yes	Open
1615	7.742716966023687	-0.525276	-14.2302	10	16	0	0.00	0.00	-	yes	Open
1238	8.066987813513524	-0.57582	-9.7643	4	11	0	0.00	0.00	-	yes	Open
890	8.425618828698564	-0.683505	-15.6271	6	15	13	0.68	0.40	-	yes	Open
1236	8.77300839956277	-0.673216	-18.0724	6	19	0	0.00	0.00	-	yes	Open
1610	8.890863192937562	-0.666164	-13.3471	8	18	0	0.00	0.00	-	yes	Open
1060	9.108644424076884	-0.905896	-14.3311	7	17	11	0.58	0.20	-	yes	Open
894	9.433241839988234	-0.671629	-10.5641	5	14	11	0.58	0.20	-	yes	Open
1058	9.650731162150382	-0.964031	-30.1953	9	18	13	0.68	0.40	-	yes	Open
1057	9.686656942221035	-1.0213	-19.9514	8	17	12	0.63	0.20	-	yes	Open
892	9.773728883570453	-0.824883	-23.7829	12	13	12	0.63	0.60	-	yes	Open
1520	9.961329486854654	-0.774519	-19.7781	16	17	0	0.00	0.00	-	yes	Open
1609	10.020188971823131	-0.533627	-10.2337	7	16	0	0.00	0.00	-	yes	Open
1235	10.024709993849607	-0.508219	-7.54657	8	17	0	0.00	0.00	-	yes	Open
1237	10.54445396989478	-0.656583	-13.2688	10	17	0	0.00	0.00	-	yes	Open
1240	10.60401728509031	-0.615609	-18.3867	8	18	0	0.00	0.00	-	yes	Open
1516	10.838757240609185	-0.698184	-21.3371	16	17	0	0.00	0.00	-	yes	Open
893	11.183246598455668	-0.945078	-27.2269	14	17	13	0.68	0.60	-	yes	Open
1519	11.872199872766934	-0.778227	-21.2656	14	18	0	0.00	0.00	-	yes	Open
1614	11.906313247273264	-0.518466	-15.9367	8	16	0	0.00	0.00	-	yes	Open
1611	12.0068361853094	-0.630467	-16.0659	5	15	0	0.00	0.00	-	yes	Open
1515	12.086615932253306	-0.710791	-16.3167	13	19	0	0.00	0.00	-	yes	Open
1612	12.325965503370396	-0.673945	-10.7309	7	17	0	0.00	0.00	-	yes	Open
1517	12.711251775759505	-0.641906	-13.7776	14	15	0	0.00	0.00	-	yes	Open
889	13.397286891444425	-0.830728	-21.6731	12	13	13	0.68	0.60	-	yes	Open
1059	14.219219184773088	-0.877259	-15.1271	11	15	10	0.53	0.40	-	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 -31.926kcal/mol

Ligand efficiency (LE) -0.9390kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -9.395

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

Heavy atom count 34HA

Physicochemical properties

Molecular weight 463.4Da

Lipinski: ≤ 500 Da

LogP (cLogP) 2.49

Lipinski: ≤ 5

Rotatable bonds 9

Conformational strain (MMFF94s)

Strain energy (ΔE) 45.90kcal/mol

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

Docked FF energy 105.85kcal/mol

Minimised FF energy 59.95kcal/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_MAC_18