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 19 π–π 0 Clashes 12 Severe clashes 1 ⚠ Hydrophobic exposure 44%

⚠️Partial hydrophobic solvent exposure

44% of hydrophobic surface appears solvent-exposed (16/36 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

Non-polar atoms 36 Buried (contacted) 20 Exposed 16 LogP -0.86 H-bonds 7

Exposed fragments: phenyl (6/6 atoms exposed)phenyl (4/5 atoms exposed)phenyl (5/6 atoms exposed)phenyl (2/3 atoms exposed)aliphatic chain/group (3 atoms exposed)

Final rank	57.92055951883413	Score	-13.5084
Inter norm	-0.402695	Intra norm	0.140979
Top1000	no	Excluded	yes
Contacts	19	H-bonds	7
Artifact reason	excluded; geometry warning; 16 clashes; 1 protein clash
Residues	A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLU115;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:PRO18;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	14	Native recall	0.88
Jaccard	0.67	RMSD	-
H-bond strict	4	Strict recall	0.33
H-bond same residue+role	4	Role recall	0.40
H-bond same residue	4	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
217	9.01210731676826	-0.309796	-5.18372	8	15	11	0.69	0.30	-	no	Open
223	9.488379937522215	-0.263224	-14.4834	6	12	7	0.44	0.30	-	yes	Open
222	10.72831814660511	-0.234337	6.76001	6	14	10	0.62	0.10	-	yes	Open
206	57.83733284388402	-0.354064	-3.64512	10	14	10	0.62	0.20	-	yes	Open
220	57.92055951883413	-0.402695	-13.5084	7	19	14	0.88	0.40	-	yes	Current
230	58.19181747010248	-0.352991	-3.20397	7	15	13	0.81	0.30	-	yes	Open
216	58.375621958795406	-0.423604	-13.5809	12	19	13	0.81	0.50	-	yes	Open
225	58.754714680932175	-0.399071	-13.681	10	16	12	0.75	0.40	-	yes	Open
213	59.0091436009729	-0.389575	-4.75067	11	16	12	0.75	0.30	-	yes	Open
210	60.27862642429557	-0.361059	-8.64983	7	16	9	0.56	0.10	-	yes	Open
214	60.97360627704499	-0.432565	-20.1667	14	16	8	0.50	0.30	-	yes	Open
212	61.36673978636322	-0.315897	4.74756	9	18	14	0.88	0.60	-	yes	Open
215	61.371379187917874	-0.480387	-21.5297	11	23	16	1.00	0.60	-	yes	Open
227	61.54345022575721	-0.254706	-5.99667	7	9	8	0.50	0.30	-	yes	Open
219	61.624269008874556	-0.388392	-6.6436	16	20	16	1.00	0.70	-	yes	Open
218	61.957820579394706	-0.425106	-2.4795	12	18	12	0.75	0.50	-	yes	Open
231	62.20740720878303	-0.373797	-2.65529	14	20	16	1.00	0.70	-	yes	Open
207	62.367196398336674	-0.35152	-8.9867	12	15	11	0.69	0.30	-	yes	Open
211	62.85524695109792	-0.5468	-13.7509	16	19	16	1.00	0.70	-	yes	Open
205	63.32109689347148	-0.307153	-21.0704	13	15	12	0.75	0.40	-	yes	Open
229	63.48367351266605	-0.36931	2.78467	10	18	14	0.88	0.50	-	yes	Open
226	63.55434738346095	-0.257825	-5.15554	8	16	12	0.75	0.50	-	yes	Open
228	64.43773080716822	-0.392586	-3.47062	13	15	11	0.69	0.50	-	yes	Open
209	65.36138198775856	-0.418588	-12.1962	8	20	15	0.94	0.30	-	yes	Open
224	65.83955092005303	-0.36178	-3.97261	14	20	13	0.81	0.40	-	yes	Open
221	67.9499681754813	-0.414298	-5.11887	16	18	15	0.94	0.80	-	yes	Open
208	71.04999318894077	-0.364366	2.32766	15	21	16	1.00	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.

OHD_TbNat_130