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 (-0.528 kcal/mol/HA) ✓ Good fit quality (FQ -4.59) ✓ Good H-bonds (3 bonds) ✗ High strain energy (19.2 kcal/mol) ✗ Geometry warnings ✗ Protein contact clashes ℹ SASA not computed

Score

-11.621

kcal/mol

-0.528

kcal/mol/HA

Fit Quality

-4.59

FQ (Leeson)

HAC

heavy atoms

294

LogP

3.16

cLogP

Strain ΔE

19.2 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, protein contact clashes, strain 19.2 kcal/mol

Interaction summary

Collapsible panels

H-bonds 3 Hydrophobic 24 π–π 1 Clashes 9 Severe clashes 0

Final rank	6.17440689892354	Score	-11.6213
Inter norm	-0.862146	Intra norm	0.333905
Top1000	no	Excluded	no
Contacts	18	H-bonds	3
Artifact reason	geometry warning; 19 clashes; 9 protein contact clashes; moderate strain Δ 18.8
Residues	A:ALA34;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:SER89;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33

Protein summary

223 residues

Protein target	T06	Atoms	3452
Residues	223	Chains	1
Residue summary	ARG:408; VAL:352; LYS:308; LEU:304; PRO:238; ILE:209; GLU:195; THR:182; SER:176; ALA:160; PHE:140; ASN:126; GLY:126; ASP:108; GLN:85; NDP:74

Native ligand reference

★ reference

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

Name	8RHT	Contacts	21
Pose	Open native pose	H-bonds	6
IFP residues	A:ALA34; A:ASP54; A:HIS182; A:ILE160; A:ILE47; A:LEU90; A:LEU97; A:MET55; A:NDP301; A:PHE233; A:PHE58; A:PHE94; A:PRO91; A:SER89; A:THR184; A:THR86; A:TRP49; A:TYR166; A:TYR57; A:VAL32; A:VAL33
Current overlap	18	Native recall	0.86
Jaccard	0.86	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

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
131	3.719525719680459	-0.805245	-16.8885	0	15	15	0.71	0.00	-	no	Open
114	3.9851657398649896	-0.840567	-15.152	1	15	15	0.71	0.25	-	no	Open
127	4.584240530253077	-0.863049	-18.1803	1	15	14	0.67	0.00	-	no	Open
115	5.135831192199509	-0.773102	-12.6734	0	16	16	0.76	0.00	-	no	Open
134	6.17440689892354	-0.862146	-11.6213	3	18	18	0.86	0.00	-	no	Current
106	54.88588848212518	-0.851586	-17.7198	0	15	15	0.71	0.00	-	yes	Open
128	55.09749065220316	-0.919681	-18.433	1	15	14	0.67	0.00	-	yes	Open
120	55.13993818242951	-0.936314	-18.6389	1	16	15	0.71	0.00	-	yes	Open
129	55.194892166317665	-0.939196	-18.7194	0	14	14	0.67	0.00	-	yes	Open
108	55.35215876974719	-0.996607	-14.111	1	15	15	0.71	0.00	-	yes	Open
113	55.42827221192094	-0.93891	-18.429	1	14	14	0.67	0.00	-	yes	Open
112	55.51738103025372	-0.891951	-15.9987	1	16	15	0.71	0.00	-	yes	Open
109	55.53802614708426	-0.813043	-17.514	1	16	15	0.71	0.00	-	yes	Open
104	55.68526573873938	-0.914273	-17.5146	1	16	15	0.71	0.00	-	yes	Open
125	55.74284503385553	-0.819047	-17.4311	0	15	15	0.71	0.00	-	yes	Open
132	55.859806320335714	-0.855127	-17.9137	1	14	14	0.67	0.00	-	yes	Open
133	56.06144716573242	-0.804287	-15.28	2	14	14	0.67	0.00	-	yes	Open
118	56.267932197556	-0.850109	-18.4018	0	15	14	0.67	0.00	-	yes	Open
123	56.32384752939409	-0.784962	-16.8624	1	16	16	0.76	0.25	-	yes	Open
116	56.39426944907885	-0.889208	-14.0149	2	16	16	0.76	0.00	-	yes	Open
117	56.42288118642275	-0.790112	-13.5126	1	17	17	0.81	0.00	-	yes	Open
107	56.9442742963867	-0.708448	-10.5246	0	14	14	0.67	0.00	-	yes	Open
126	57.56661752508971	-0.886173	-16.9387	2	15	14	0.67	0.00	-	yes	Open
121	57.59372631248574	-1.05805	-17.5637	1	15	15	0.71	0.00	-	yes	Open
124	57.823041014097406	-1.0159	-14.5699	1	15	15	0.71	0.00	-	yes	Open
105	58.102439712778825	-1.04177	-16.499	1	16	16	0.76	0.00	-	yes	Open
122	58.18341466982919	-0.909215	-12.8429	1	15	15	0.71	0.00	-	yes	Open
130	58.61612376302516	-0.773993	-16.4032	3	15	15	0.71	0.00	-	yes	Open
111	59.27622698772621	-0.859812	-16.4414	3	15	15	0.71	0.00	-	yes	Open
119	60.668056587733744	-0.901457	-11.6273	4	16	16	0.76	0.25	-	yes	Open
103	60.76237814285209	-0.803206	-14.8683	5	18	17	0.81	0.25	-	yes	Open
110	60.76393370884625	-0.846149	-11.9357	1	17	17	0.81	0.00	-	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 -11.621kcal/mol

Ligand efficiency (LE) -0.5282kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -4.586

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

Heavy atom count 22HA

Physicochemical properties

Molecular weight 294.4Da

Lipinski: ≤ 500 Da

LogP (cLogP) 3.16

Lipinski: ≤ 5

Rotatable bonds 3

Conformational strain (MMFF94s)

Strain energy (ΔE) 19.23kcal/mol

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

Docked FF energy 111.25kcal/mol

Minimised FF energy 92.02kcal/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_Leishmania_226