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: mixed

Ligand efficiency: weak

Geometry reliability: low

Reason: geometry warning, clashes

Interaction summary

Collapsible panels

H-bonds 4 Hydrophobic 24 π–π 0 Clashes 9 Severe clashes 1

Final rank	56.63431512042218	Score	-18.7109
Inter norm	-0.575022	Intra norm	0.0247032
Top1000	no	Excluded	yes
Contacts	14	H-bonds	4
Artifact reason	excluded; geometry warning; 15 clashes; 1 protein clash
Residues	A:ARG22;A:ARG342;A:ASN20;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:ILE345;A:LEU339;A:LEU382;A:PRO340;A:PRO344;A:PRO373;A:THR21

Protein summary

398 residues

Protein target	T14	Atoms	6140
Residues	398	Chains	1
Residue summary	VAL:592; LEU:513; LYS:484; ARG:432; PHE:420; ILE:418; ASP:349; THR:322; TYR:315; PRO:308; GLU:301; ALA:290; SER:253; GLY:217; ASN:210; GLN:170

Native ligand reference

★ reference

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

Name	1NJJ	Contacts	15
Pose	Open native pose	H-bonds	7
IFP residues	A:ARG22; A:ARG242; A:ARG337; A:ARG342; A:ASP243; A:ASP385; A:GLN341; A:GLU384; A:LEU25; A:LEU339; A:LEU382; A:PRO340; A:PRO344; A:SER282; A:THR241
Current overlap	8	Native recall	0.53
Jaccard	0.38	RMSD	-
H-bond strict	2	Strict recall	0.33
H-bond same residue+role	2	Role recall	0.40
H-bond same residue	2	Residue recall	0.40

Hydrogen bonds

Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

π–π interactions

No π–π interactions detected for this pose.

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
746	5.644963801938953	-0.493983	-19.7637	3	14	9	0.60	0.40	-	no	Open
743	5.785191198791924	-0.457502	-16.5384	2	9	6	0.40	0.20	-	no	Open
747	6.2255809223391685	-0.557187	-8.29301	3	12	8	0.53	0.20	-	no	Open
738	56.33065053209253	-0.475722	-14.5924	5	9	7	0.47	0.20	-	no	Open
749	55.6280711889515	-0.481069	-18.2133	4	14	8	0.53	0.40	-	yes	Open
744	55.83121252010272	-0.509225	-19.1784	5	9	7	0.47	0.20	-	yes	Open
742	56.24336796950954	-0.485705	-16.1286	2	13	7	0.47	0.20	-	yes	Open
741	56.39683185440384	-0.520684	-18.681	4	14	9	0.60	0.40	-	yes	Open
740	56.4977235545361	-0.455018	-14.6946	3	14	8	0.53	0.00	-	yes	Open
750	56.51651080757604	-0.511192	-19.5162	5	10	5	0.33	0.40	-	yes	Open
748	56.53938520350308	-0.462711	-15.2134	6	11	7	0.47	0.40	-	yes	Open
752	56.63431512042218	-0.575022	-18.7109	4	14	8	0.53	0.40	-	yes	Current
739	57.60429515482114	-0.436196	-15.0833	4	12	8	0.53	0.40	-	yes	Open
737	57.70208267635224	-0.452866	-13.6248	3	11	6	0.40	0.00	-	yes	Open
751	58.40509221058778	-0.527445	-15.9538	6	13	8	0.53	0.40	-	yes	Open
745	59.90758427830033	-0.624976	-22.649	3	13	9	0.60	0.20	-	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.

OSA_Lib_77