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 4 Hydrophobic 24 π–π 1 Clashes 11 Severe clashes 2 ⚠ Hydrophobic exposure 45%

⚠️Partial hydrophobic solvent exposure

45% of hydrophobic surface appears solvent-exposed (18/40 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

Non-polar atoms 40 Buried (contacted) 22 Exposed 18 LogP -4.02 H-bonds 4

Exposed fragments: phenyl (8/12 atoms exposed)phenyl (5/6 atoms exposed)phenyl (3/6 atoms exposed)aliphatic chain/group (4 atoms exposed)

Final rank	14.825883163629022	Score	-22.0001
Inter norm	-0.567225	Intra norm	0.144147
Top1000	no	Excluded	yes
Contacts	21	H-bonds	4
Artifact reason	excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 116.2
Residues	A:ARG22;A:ARG337;A:ARG342;A:ASP385;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU339;A:LEU350;A:LEU372;A:LEU382;A:PRO340;A:PRO344;A:PRO373;A:SER282;A:THR21;A:THR285;A:TYR370;A:TYR371

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	12	Native recall	0.80
Jaccard	0.50	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

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
429	8.487579300918288	-0.401153	-16.6966	1	20	12	0.80	0.20	-	no	Open
427	9.777121341482538	-0.516264	-23.5739	7	16	9	0.60	0.00	-	no	Open
424	10.001080628963482	-0.454972	-21.382	2	22	11	0.73	0.20	-	no	Open
428	10.245337669164346	-0.420792	-15.2087	2	19	14	0.93	0.20	-	no	Open
233	10.500074179320574	-0.569218	-22.725	7	15	0	0.00	0.00	-	no	Open
425	10.658268433891735	-0.402571	-11.2174	4	21	13	0.87	0.40	-	no	Open
431	11.502113429607906	-0.525593	-22.489	4	24	10	0.67	0.40	-	no	Open
426	12.3744919617007	-0.376155	-13.8445	4	20	13	0.87	0.40	-	no	Open
430	12.471684422975562	-0.389331	-14.5873	2	20	14	0.93	0.40	-	no	Open
430	14.945059349230139	-0.463821	-7.81397	8	19	0	0.00	0.00	-	no	Open
234	11.523630169198924	-0.613897	-22.6904	7	15	0	0.00	0.00	-	yes	Open
432	11.834926933743233	-0.443533	-20.2368	5	22	13	0.87	0.40	-	yes	Open
423	13.97737735233013	-0.591624	-28.878	3	22	11	0.73	0.20	-	yes	Open
422	14.825883163629022	-0.567225	-22.0001	4	21	12	0.80	0.40	-	yes	Current

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_TC2_13