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 (-1.000 kcal/mol/HA) ✓ Good fit quality (FQ -8.53) ✓ Strong H-bond network (6 bonds) ✗ High strain energy (13.3 kcal/mol) ✗ Geometry warnings ✗ Protein contact clashes ℹ SASA not computed

Score

-20.990

kcal/mol

-1.000

kcal/mol/HA

Fit Quality

-8.53

FQ (Leeson)

HAC

heavy atoms

288

LogP

-0.67

cLogP

Strain ΔE

13.3 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 13.3 kcal/mol

Interaction summary

Collapsible panels

H-bonds 6 Hydrophobic 24 π–π 1 Clashes 5 Severe clashes 0

Final rank	52.26671613765812	Score	-20.9902
Inter norm	-0.981414	Intra norm	-0.0181197
Top1000	no	Excluded	no
Contacts	17	H-bonds	4
Artifact reason	geometry warning; 7 clashes; 5 protein contact clashes
Residues	A:ALA34;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;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: permissive.

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	17	Native recall	0.81
Jaccard	0.81	RMSD	-
H-bond strict	1	Strict recall	0.20
H-bond same residue+role	1	Role recall	0.25
H-bond same residue	2	Residue recall	0.50

Hydrogen bonds

Mode: permissive. 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
22	1.8113138856378344	-0.957094	-20.1735	4	16	16	0.76	0.25	-	no	Open
46	1.8824936748035193	-0.949466	-20.032	3	16	16	0.76	0.25	-	no	Open
32	1.975897908401348	-1.07315	-21.0114	4	18	17	0.81	0.25	-	no	Open
35	2.3091522367316486	-0.967888	-20.5799	3	17	16	0.76	0.25	-	no	Open
41	2.720578612882062	-0.989048	-20.7352	2	16	16	0.76	0.25	-	no	Open
45	2.973615490461874	-0.984528	-20.7604	2	17	17	0.81	0.25	-	no	Open
28	51.97006187013032	-0.949752	-20.2992	3	18	18	0.86	0.25	-	no	Open
11	52.009940122072045	-1.00895	-21.7009	3	17	17	0.81	0.25	-	no	Open
13	52.235982438268486	-1.005	-21.1865	3	16	16	0.76	0.25	-	no	Open
36	52.25779620888597	-0.933889	-19.7422	3	18	17	0.81	0.25	-	no	Open
19	52.26671613765812	-0.981414	-20.9902	4	17	17	0.81	0.25	-	no	Current
14	52.306680314098514	-0.891535	-19.0899	4	17	17	0.81	0.25	-	no	Open
12	52.31325420681044	-0.860349	-18.2317	3	17	17	0.81	0.25	-	no	Open
30	52.51935565294619	-0.880989	-18.336	2	16	16	0.76	0.00	-	no	Open
27	52.60489882609083	-0.961728	-20.4673	2	16	16	0.76	0.25	-	no	Open
9	52.677095901860156	-0.824622	-17.6349	0	13	13	0.62	0.00	-	no	Open
21	52.71579714766378	-1.0058	-21.2287	3	17	17	0.81	0.25	-	no	Open
18	52.82285017495177	-0.903782	-19.0766	4	17	16	0.76	0.25	-	no	Open
37	52.844115628434835	-0.895373	-18.6878	4	17	17	0.81	0.25	-	no	Open
10	53.03240129688975	-0.882688	-18.6791	3	17	17	0.81	0.25	-	no	Open
38	53.312908271044066	-0.925106	-19.8252	4	18	17	0.81	0.25	-	no	Open
39	53.919151864140055	-0.912323	-19.3361	2	14	14	0.67	0.25	-	no	Open
51	54.45379486672558	-0.87523	-17.2609	3	18	17	0.81	0.25	-	no	Open
8	53.72648072346619	-0.954081	-19.6415	3	17	17	0.81	0.25	-	yes	Open
50	53.84105406752808	-0.868982	-18.0747	3	16	16	0.76	0.25	-	yes	Open
16	54.22778883483703	-0.91346	-19.5613	2	17	17	0.81	0.25	-	yes	Open
23	54.24398066113544	-0.983207	-20.7448	3	17	17	0.81	0.00	-	yes	Open
42	54.263431590298445	-0.929342	-19.7849	3	19	17	0.81	0.25	-	yes	Open
20	54.496803175338826	-0.910244	-18.7773	4	18	16	0.76	0.25	-	yes	Open
53	54.50827876605101	-0.943777	-19.805	4	19	17	0.81	0.25	-	yes	Open
26	54.53260611340698	-0.755785	-15.8424	2	15	14	0.67	0.00	-	yes	Open
15	54.59294249568364	-0.900637	-19.4349	3	18	16	0.76	0.25	-	yes	Open
24	55.32163917707414	-1.04641	-21.5716	4	18	17	0.81	0.25	-	yes	Open
6	56.17914633995929	-0.870867	-18.3336	5	18	17	0.81	0.25	-	yes	Open
43	56.34102127447972	-0.964116	-20.2501	2	15	14	0.67	0.25	-	yes	Open
48	56.600868003060846	-0.815154	-17.3252	3	14	14	0.67	0.25	-	yes	Open
33	56.799208960519756	-0.83737	-17.7561	4	14	14	0.67	0.00	-	yes	Open
52	57.61016152693548	-0.895258	-18.8098	4	16	15	0.71	0.00	-	yes	Open
34	57.64363332178546	-0.923328	-19.3593	4	16	15	0.71	0.00	-	yes	Open
47	58.03437934304549	-1.04549	-21.7757	3	17	15	0.71	0.00	-	yes	Open
40	58.30746740727956	-1.04956	-21.3648	4	16	14	0.67	0.00	-	yes	Open
17	58.312435633046775	-0.986089	-21.0373	5	15	14	0.67	0.25	-	yes	Open
25	58.414209805493186	-0.989075	-20.6398	3	17	15	0.71	0.00	-	yes	Open
44	58.71077859565911	-0.865488	-14.0748	4	15	14	0.67	0.00	-	yes	Open
29	59.12514025161087	-0.982772	-21.0374	2	17	15	0.71	0.00	-	yes	Open
31	59.294802684767006	-0.919968	-19.1283	5	14	14	0.67	0.25	-	yes	Open
49	59.30267829032168	-0.994632	-21.1268	2	17	15	0.71	0.00	-	yes	Open
7	60.12672878465521	-0.949923	-19.5461	3	17	15	0.71	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 -20.990kcal/mol

Ligand efficiency (LE) -0.9995kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -8.526

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

Heavy atom count 21HA

Physicochemical properties

Molecular weight 288.3Da

Lipinski: ≤ 500 Da

LogP (cLogP) -0.67

Lipinski: ≤ 5

Rotatable bonds 0

Conformational strain (MMFF94s)

Strain energy (ΔE) 13.31kcal/mol

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

Docked FF energy 75.09kcal/mol

Minimised FF energy 61.78kcal/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_93