Docking pose detail

Molecular metrics status: missing

Molecular metrics have not been computed yet for this pose.

No cached metrics

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

Overall: Promising but geometrically suspicious

Binding evidence: strong

Native-like contacts: strong

Ligand efficiency: weak

Geometry reliability: low

Reason: geometry warning, clashes, protein contact clashes

Interaction summary

Collapsible panels

H-bonds 3 Hydrophobic 17 π–π 2 Clashes 8 Severe clashes 0

Final rank	53.12321513999725	Score	-22.7208
Inter norm	-1.06779	Intra norm	-0.0141568
Top1000	no	Excluded	no
Contacts	12	H-bonds	3
Artifact reason	geometry warning; 7 clashes; 8 protein contact clashes
Residues	A:ARG14;A:GLY205;A:LEU208;A:LEU209;A:LYS178;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206

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	12	Native recall	0.63
Jaccard	0.63	RMSD	-
H-bond strict	2	Strict recall	0.33
H-bond same residue+role	3	Role recall	0.60
H-bond same residue	3	Residue recall	0.60

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
24	1.662312667078168	-1.11875	-23.9637	2	12	12	0.63	0.20	-	no	Open
22	1.7233050905436884	-1.25431	-26.5951	5	14	12	0.63	0.20	-	no	Open
48	1.866414483308465	-1.23511	-26.0846	5	14	12	0.63	0.20	-	no	Open
57	1.874320548740702	-1.02289	-20.1842	1	15	14	0.74	0.00	-	no	Open
40	1.9208733552596937	-1.10354	-23.3674	2	12	12	0.63	0.20	-	no	Open
52	2.051962080173818	-1.23641	-25.7429	2	15	13	0.68	0.20	-	no	Open
25	51.6276199905179	-1.26532	-25.4374	3	13	12	0.63	0.20	-	no	Open
39	51.671671478313236	-1.1965	-25.1441	2	13	12	0.63	0.00	-	no	Open
44	51.88196694817234	-1.24288	-26.344	4	13	11	0.58	0.00	-	no	Open
28	51.96137106207113	-1.42769	-28.3757	5	14	12	0.63	0.40	-	no	Open
32	51.978180482209424	-1.10491	-23.521	4	12	12	0.63	0.20	-	no	Open
23	52.28649569674507	-0.98994	-21.0496	2	14	13	0.68	0.20	-	no	Open
33	52.316183645348474	-1.18039	-25.4541	2	15	13	0.68	0.00	-	no	Open
11	52.33756189826127	-1.50174	-30.8162	6	13	13	0.68	0.60	-	no	Open
29	52.57140542473638	-1.2123	-25.8053	2	14	13	0.68	0.20	-	no	Open
41	52.84172032042223	-1.32457	-27.9437	6	13	13	0.68	0.80	-	no	Open
26	52.89119334802034	-1.25898	-26.4911	4	13	9	0.47	0.00	-	no	Open
30	52.91464472426016	-1.2216	-25.452	2	16	14	0.74	0.20	-	no	Open
16	53.12321513999725	-1.06779	-22.7208	3	12	12	0.63	0.60	-	no	Current
18	53.291383298518014	-1.19356	-25.0437	4	14	13	0.68	0.20	-	no	Open
35	56.67226378574871	-1.13086	-23.4311	9	10	8	0.42	0.60	-	no	Open
55	56.85019849179166	-1.18688	-24.3044	8	10	8	0.42	0.60	-	no	Open
36	53.01571260029264	-1.29786	-27.5005	4	13	13	0.68	0.40	-	yes	Open
46	53.596763449687025	-1.20544	-25.4255	7	13	12	0.63	0.40	-	yes	Open
12	53.64299692290468	-1.55452	-32.7305	7	13	12	0.63	0.40	-	yes	Open
43	53.67017243217007	-1.53207	-32.2299	6	12	11	0.58	0.40	-	yes	Open
42	53.84339344891555	-1.46465	-30.7446	5	13	12	0.63	0.40	-	yes	Open
54	53.92540685962988	-1.47784	-30.5183	5	15	13	0.68	0.60	-	yes	Open
15	53.968295411625036	-1.04374	-22.3688	1	14	12	0.63	0.00	-	yes	Open
34	53.98551636967701	-1.44464	-29.8703	5	13	12	0.63	0.60	-	yes	Open
50	54.07148931752043	-1.20339	-25.4392	7	12	11	0.58	0.40	-	yes	Open
38	54.370352169277254	-1.26276	-26.8338	10	14	12	0.63	0.40	-	yes	Open
37	54.45594865809728	-1.29766	-27.8656	10	13	11	0.58	0.40	-	yes	Open
13	54.46419188347337	-1.23894	-25.5577	3	13	11	0.58	0.40	-	yes	Open
19	54.5162563111974	-1.35994	-28.8809	9	13	12	0.63	0.40	-	yes	Open
58	54.742087145431725	-1.55072	-32.5676	5	14	13	0.68	0.40	-	yes	Open
20	54.81036627725986	-1.50189	-31.4962	9	13	12	0.63	0.40	-	yes	Open
47	55.26506311624412	-1.49047	-30.9951	8	13	12	0.63	0.40	-	yes	Open
53	55.32317152273487	-1.0076	-20.3708	2	13	13	0.68	0.00	-	yes	Open
56	55.45807563679888	-1.30038	-27.6413	8	14	12	0.63	0.40	-	yes	Open
31	55.479921792595015	-1.12874	-23.8267	3	13	13	0.68	0.20	-	yes	Open
51	55.505935658257165	-1.36485	-28.4855	8	10	9	0.47	0.60	-	yes	Open
17	55.584957425645634	-1.231	-25.996	4	16	14	0.74	0.20	-	yes	Open
49	56.104202193582154	-1.04877	-22.0849	6	12	11	0.58	0.40	-	yes	Open
21	56.238213984312274	-1.1227	-23.522	2	12	10	0.53	0.00	-	yes	Open
27	56.89876702178748	-1.34654	-25.9541	8	10	9	0.47	0.60	-	yes	Open
45	59.17291208703662	-1.04464	-22.055	2	10	8	0.42	0.00	-	yes	Open
14	61.41724755659753	-1.3385	-24.8031	9	9	9	0.47	0.40	-	yes	Open

Molecular metrics

FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.

⚠ Not yet computed

Molecular metrics have not been computed for this pose yet. This page now reads only cached values; use a background recompute when you want fresh metrics without slowing the UI.

OHD_Leishmania_93