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 and worth follow-up

Binding evidence: weak

Native-like contacts: strong

Ligand efficiency: weak

Geometry reliability: low

Reason: geometry warning, clashes

Interaction summary

Collapsible panels

H-bonds 7 Hydrophobic 24 π–π 2 Clashes 12 Severe clashes 1

Final rank	60.2421381527847	Score	-4.22237
Inter norm	-0.397365	Intra norm	0.324566
Top1000	no	Excluded	yes
Contacts	19	H-bonds	7
Artifact reason	excluded; hard geometry fail; 1 severe clash; 1 protein clash; high raw intra
Residues	A:NDP301;B:ARG48;B:ARG97;B:ILE45;B:LEU94;B:LYS57;B:LYS90;B:LYS95;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:PRO93;B:SER44;B:SER86;B:THR83;B:TRP47;B:VAL49;B:VAL87

Protein summary

511 residues

Protein target	T09	Atoms	8170
Residues	511	Chains	2
Residue summary	LEU:1064; ARG:840; LYS:572; GLU:570; VAL:528; PHE:460; ILE:456; ALA:440; PRO:420; THR:406; TYR:357; ASP:312; GLN:289; ASN:238; SER:231; GLY:224

Native ligand reference

★ reference

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

Name	3CL9	Contacts	21
Pose	Open native pose	H-bonds	9
IFP residues	A:NDP301; B:ALA32; B:ARG97; B:ASP52; B:GLY157; B:ILE45; B:LEU94; B:LYS57; B:MET53; B:PHE55; B:PHE56; B:PHE91; B:PRO88; B:SER86; B:THR180; B:THR83; B:TYR162; B:VAL156; B:VAL30; B:VAL31; B:VAL87
Current overlap	12	Native recall	0.57
Jaccard	0.43	RMSD	-
H-bond strict	1	Strict recall	0.14
H-bond same residue+role	1	Role recall	0.17
H-bond same residue	1	Residue recall	0.17

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	9.492864435041177	-0.295842	-5.11112	4	18	16	0.76	0.17	-	no	Open
7	12.671782793806722	-0.2763	-16.8285	10	18	11	0.52	0.17	-	no	Open
28	9.544960501024688	-0.31473	-14.0509	7	19	12	0.57	0.00	-	yes	Open
17	59.42925657148756	-0.324835	-11.1475	5	17	9	0.43	0.17	-	yes	Open
25	59.496433886036044	-0.278223	-6.99741	0	19	15	0.71	0.00	-	yes	Open
30	59.58299034330567	-0.257107	-12.9277	7	16	13	0.62	0.17	-	yes	Open
11	59.8003913540332	-0.328228	-7.26751	2	18	9	0.43	0.17	-	yes	Open
19	59.82511355932238	-0.313719	-17.0209	4	18	9	0.43	0.17	-	yes	Open
22	59.83073440030003	-0.29004	-5.60324	8	17	11	0.52	0.17	-	yes	Open
4	59.93957270370637	-0.254019	4.79559	7	16	10	0.48	0.33	-	yes	Open
21	60.2421381527847	-0.397365	-4.22237	7	19	12	0.57	0.17	-	yes	Current
29	60.95736987071344	-0.388198	-13.3435	7	19	13	0.62	0.00	-	yes	Open
20	61.426623881619	-0.288628	-15.52	4	17	8	0.38	0.33	-	yes	Open
5	61.80321314775048	-0.323111	-10.812	9	17	10	0.48	0.33	-	yes	Open
32	62.09239131817742	-0.350127	-4.62453	6	18	11	0.52	0.33	-	yes	Open
16	62.10521690175415	-0.275528	-17.6411	8	17	9	0.43	0.33	-	yes	Open
8	62.16421125467994	-0.37445	-12.6955	4	17	6	0.29	0.33	-	yes	Open
10	62.27550085322104	-0.392686	-15.871	7	15	9	0.43	0.17	-	yes	Open
18	62.29058368681841	-0.359244	-15.0902	7	17	11	0.52	0.17	-	yes	Open
31	62.47474254358062	-0.334559	-9.96251	10	19	11	0.52	0.33	-	yes	Open
6	63.41096976420745	-0.317663	1.57447	5	16	10	0.48	0.17	-	yes	Open
15	63.67690642835643	-0.272613	-21.43	9	15	10	0.48	0.33	-	yes	Open
26	63.953612685342584	-0.454895	-34.3593	9	20	16	0.76	0.17	-	yes	Open
14	64.14818625892612	-0.353178	-12.0504	4	24	19	0.90	0.17	-	yes	Open
27	64.20550185222474	-0.310123	-19.9332	4	19	15	0.71	0.17	-	yes	Open
9	64.47142754894895	-0.323163	-18.5412	5	16	9	0.43	0.17	-	yes	Open
12	64.50763894628689	-0.357842	-2.89025	5	19	12	0.57	0.17	-	yes	Open
23	64.70444566868389	-0.400308	-18.221	5	17	11	0.52	0.33	-	yes	Open
13	66.1975836945009	-0.44947	-8.6021	6	19	10	0.48	0.17	-	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_45