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 10 Hydrophobic 10 π–π 1 Clashes 12 Severe clashes 1 ⚠ Hydrophobic exposure 59%

⚠️Partial hydrophobic solvent exposure

59% of hydrophobic surface appears solvent-exposed (16/27 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

Non-polar atoms 27 Buried (contacted) 11 Exposed 16 LogP 1.32 H-bonds 10

Exposed fragments: phenyl (6/6 atoms exposed)phenyl (5/6 atoms exposed)aliphatic chain/group (7 atoms exposed)

Final rank	9.73056913297714	Score	-22.4788
Inter norm	-0.684802	Intra norm	0.0603901
Top1000	no	Excluded	yes
Contacts	17	H-bonds	10
Artifact reason	excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 47.1
Residues	A:ALA102;A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74

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	13	Native recall	0.81
Jaccard	0.65	RMSD	-
H-bond strict	2	Strict recall	0.17
H-bond same residue+role	2	Role recall	0.20
H-bond same residue	3	Residue recall	0.30

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
1241	5.694701376700789	-0.469045	-13.6335	5	13	0	0.00	0.00	-	no	Open
1483	5.995829072771361	-0.521837	-15.2673	6	15	0	0.00	0.00	-	no	Open
1484	6.337695957991542	-0.475892	-14.9012	8	13	0	0.00	0.00	-	no	Open
1240	7.58824114704059	-0.52535	-11.3856	5	14	0	0.00	0.00	-	no	Open
1486	7.700432244535667	-0.368913	-15.2554	5	15	0	0.00	0.00	-	no	Open
786	8.436023141303744	-0.540843	-14.6753	9	19	14	0.88	0.60	-	no	Open
1239	7.060976306131772	-0.470906	-14.037	2	13	0	0.00	0.00	-	yes	Open
1485	8.578490817579972	-0.33747	-4.74236	4	11	0	0.00	0.00	-	yes	Open
1242	8.774254358368546	-0.485923	-17.5583	6	15	0	0.00	0.00	-	yes	Open
784	9.674820860890787	-0.680148	-19.176	8	16	11	0.69	0.20	-	yes	Open
787	9.73056913297714	-0.684802	-22.4788	10	17	13	0.81	0.20	-	yes	Current
785	13.97506447111011	-0.770765	-16.315	12	20	15	0.94	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.

MK3