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, protein contact clashes

Interaction summary

Collapsible panels

H-bonds 1 Hydrophobic 14 π–π 0 Clashes 7 Severe clashes 0 ⚠ Hydrophobic exposure 47%

⚠️Partial hydrophobic solvent exposure

47% of hydrophobic surface appears solvent-exposed (16/34 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

Non-polar atoms 34 Buried (contacted) 18 Exposed 16 LogP 3.91 H-bonds 1

Exposed fragments: phenyl (5/6 atoms exposed)phenyl (6/6 atoms exposed)phenyl (5/7 atoms exposed)aliphatic chain/group (2 atoms exposed)

Final rank	8.480948039646222	Score	-12.8969
Inter norm	-0.354043	Intra norm	0.0841128
Top1000	no	Excluded	no
Contacts	16	H-bonds	1
Artifact reason	geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 67.4
Residues	B:ALA209;B:ALA90;B:ARG74;B:GLY214;B:GLY215;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO187;B:PRO212;B:PRO213;B:TYR210;B:VAL88

Protein summary

489 residues

Protein target	T15	Atoms	7420
Residues	489	Chains	1
Residue summary	VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:264; MET:204

Native ligand reference

★ reference

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

Name	9IFF	Contacts	13
Pose	Open native pose	H-bonds	0
IFP residues	B:ALA209; B:ARG74; B:ASN208; B:GLY214; B:GLY215; B:GLY85; B:LEU73; B:LYS211; B:MET70; B:PHE83; B:PRO212; B:PRO213; B:VAL88
Current overlap	12	Native recall	0.92
Jaccard	0.71	RMSD	-
H-bond strict	0	Strict recall	-
H-bond same residue+role	0	Role recall	-
H-bond same residue	0	Residue recall	-

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
150	6.784098212924026	-0.372823	-18.5049	2	19	10	0.77	-	-	no	Open
146	6.938079024527321	-0.337851	-18.2908	2	12	8	0.62	-	-	no	Open
155	7.519274806884534	-0.348409	-19.6737	1	17	9	0.69	-	-	no	Open
153	7.687569775007969	-0.498606	-17.3436	5	16	11	0.85	-	-	no	Open
147	8.015605323576995	-0.412341	-21.119	4	18	12	0.92	-	-	no	Open
141	8.480948039646222	-0.354043	-12.8969	1	16	12	0.92	-	-	no	Current
149	55.30285554565144	-0.405285	-21.009	2	19	13	1.00	-	-	no	Open
145	56.85556603633668	-0.409632	-20.1822	3	18	12	0.92	-	-	no	Open
142	56.374258911420064	-0.447203	-23.6028	4	15	10	0.77	-	-	yes	Open
148	57.17536910286495	-0.414722	-18.3118	2	14	11	0.85	-	-	yes	Open
143	57.49577139453745	-0.417962	-18.3634	4	16	10	0.77	-	-	yes	Open
154	58.27777149903747	-0.385986	-14.246	2	17	12	0.92	-	-	yes	Open
140	58.483034011061136	-0.418288	-19.9971	1	20	12	0.92	-	-	yes	Open
151	59.51686989247493	-0.394587	-19.3268	1	18	9	0.69	-	-	yes	Open
152	60.899680321285004	-0.484848	-23.4076	1	16	8	0.62	-	-	yes	Open
144	63.144631810856794	-0.464209	-18.0294	2	15	11	0.85	-	-	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_TB2020_4