Docking pose detail

Molecular metrics status: queued

Pose metrics recompute is queued in the background.

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

Overall: Promising but geometrically suspicious

Binding evidence: strong

Native-like contacts: strong

Ligand efficiency: weak

Geometry reliability: low

Reason: geometry warning, clashes

Interaction summary

Collapsible panels

H-bonds 7 Hydrophobic 6 π–π 1 Clashes 8 Severe clashes 2

Final rank	56.00723542861465	Score	-22.484
Inter norm	-1.04791	Intra norm	-0.0227592
Top1000	no	Excluded	yes
Contacts	15	H-bonds	7
Artifact reason	excluded; geometry warning; 8 clashes; 2 protein clashes
Residues	A:ARG140;A:ARG144;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:HIS14;B:ILE15;B:SER74;B:TYR49

Protein summary

302 residues

Protein target	T12	Atoms	4598
Residues	302	Chains	2
Residue summary	ARG:576; ILE:456; VAL:448; GLU:360; ALA:340; LEU:304; TYR:252; HIS:204; PRO:196; THR:196; GLY:182; LYS:176; ASP:168; PHE:160; MET:153; SER:121

Native ligand reference

★ reference

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

Name	6FXS	Contacts	16
Pose	Open native pose	H-bonds	16
IFP residues	A:ARG140; A:ARG144; A:ASN106; A:HIS105; A:HIS141; B:ARG46; B:ASP13; B:CYS72; B:GLY73; B:GLY75; B:GLY77; B:HIS14; B:ILE15; B:ILE76; B:SER74; B:TYR49
Current overlap	12	Native recall	0.75
Jaccard	0.63	RMSD	-
H-bond strict	4	Strict recall	0.33
H-bond same residue+role	4	Role recall	0.40
H-bond same residue	5	Residue recall	0.50

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
94	2.495693734666909	-1.08779	-22.8627	4	13	10	0.62	0.10	-	no	Open
73	4.076282653452487	-0.978394	-20.1738	4	17	14	0.88	0.20	-	no	Open
90	4.879236484808541	-0.780768	-16.9499	4	12	9	0.56	0.20	-	no	Open
74	4.0275556744616985	-1.0142	-21.5826	4	13	10	0.62	0.20	-	yes	Open
48	4.177034901643368	-1.07305	-22.2278	6	14	11	0.69	0.60	-	yes	Open
82	4.632437865375648	-0.952663	-20.2409	5	13	10	0.62	0.10	-	yes	Open
65	54.110606181615644	-1.01575	-20.7112	5	16	13	0.81	0.20	-	yes	Open
72	54.174373081672655	-1.1327	-23.4006	5	17	14	0.88	0.40	-	yes	Open
69	54.21428004418817	-0.932752	-19.3232	7	17	14	0.88	0.40	-	yes	Open
56	54.33257806318453	-1.11182	-22.5497	5	17	14	0.88	0.40	-	yes	Open
95	54.38776335562764	-1.1439	-23.9592	5	15	11	0.69	0.20	-	yes	Open
87	54.388789150629556	-1.00676	-21.3391	3	17	14	0.88	0.10	-	yes	Open
76	54.428628848290366	-1.02995	-21.6987	5	15	12	0.75	0.20	-	yes	Open
86	54.56239407145075	-1.02932	-21.337	5	17	14	0.88	0.20	-	yes	Open
77	55.20663612377014	-0.896743	-18.6442	6	16	13	0.81	0.30	-	yes	Open
80	55.23448830003642	-0.982802	-20.9413	4	18	15	0.94	0.20	-	yes	Open
53	55.30941610971491	-0.999662	-20.9072	5	13	10	0.62	0.40	-	yes	Open
58	55.4174456261284	-0.864921	-18.4804	4	15	12	0.75	0.30	-	yes	Open
49	55.579914275298194	-1.00525	-21.4386	4	18	15	0.94	0.20	-	yes	Open
83	55.79182295279951	-0.903953	-19.121	4	15	12	0.75	0.30	-	yes	Open
71	56.00723542861465	-1.04791	-22.484	7	15	12	0.75	0.40	-	yes	Current
70	56.01808190201031	-0.953369	-20.2157	6	15	12	0.75	0.40	-	yes	Open
63	56.053888610860625	-1.02416	-21.7425	4	17	13	0.81	0.30	-	yes	Open
79	56.08505362187688	-1.20976	-25.6435	5	18	14	0.88	0.40	-	yes	Open
55	56.12677641027044	-1.00004	-21.0846	6	14	11	0.69	0.30	-	yes	Open
61	56.30868353735449	-0.954444	-20.678	5	17	14	0.88	0.20	-	yes	Open
60	56.32142774340407	-0.925753	-19.3852	6	17	14	0.88	0.20	-	yes	Open
92	56.36738207557822	-1.22739	-22.8979	7	18	15	0.94	0.50	-	yes	Open
62	56.407828637928255	-1.0123	-21.4295	5	17	14	0.88	0.50	-	yes	Open
78	56.62390056909392	-1.13421	-24.1026	4	18	14	0.88	0.40	-	yes	Open
50	56.65290043411182	-0.858399	-18.2735	8	17	14	0.88	0.40	-	yes	Open
68	56.69323005273256	-0.821081	-18.0187	4	14	11	0.69	0.20	-	yes	Open
64	56.715229701766354	-1.15994	-24.2493	6	15	12	0.75	0.50	-	yes	Open
88	56.74335723751116	-1.10759	-22.7207	4	15	12	0.75	0.20	-	yes	Open
91	57.214326666523526	-0.946481	-20.3152	5	15	12	0.75	0.40	-	yes	Open
66	57.54062732235378	-1.06195	-22.8544	7	16	13	0.81	0.60	-	yes	Open
54	57.892149019387034	-0.959899	-20.242	6	15	12	0.75	0.50	-	yes	Open
52	58.028872485503854	-0.905332	-19.0014	5	15	12	0.75	0.40	-	yes	Open
85	58.3040853393094	-1.32259	-27.9418	10	16	13	0.81	0.30	-	yes	Open
59	58.85206066724243	-1.3599	-28.884	10	15	13	0.81	0.30	-	yes	Open
67	61.671076221091624	-1.1541	-21.409	8	18	13	0.81	0.30	-	yes	Open
84	62.21291785907694	-1.07262	-22.349	8	18	13	0.81	0.30	-	yes	Open
89	62.26682548322765	-1.12134	-20.497	9	17	12	0.75	0.30	-	yes	Open
57	62.447138060541434	-1.10463	-23.2622	8	18	13	0.81	0.30	-	yes	Open
75	63.079854029845315	-1.11283	-23.7402	9	19	13	0.81	0.30	-	yes	Open
93	63.88103891672933	-1.12128	-23.6579	9	18	12	0.75	0.30	-	yes	Open
51	66.74126550903418	-1.20353	-23.9299	13	14	12	0.75	0.20	-	yes	Open
81	68.25018117372568	-1.20493	-24.4291	12	14	12	0.75	0.30	-	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