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 3 Hydrophobic 24 π–π 0 Clashes 10 Severe clashes 0 ⚠ Hydrophobic exposure 36%

⚠️Partial hydrophobic solvent exposure

36% of hydrophobic surface appears solvent-exposed (12/33 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

Non-polar atoms 33 Buried (contacted) 21 Exposed 12 LogP 5.07 H-bonds 3

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

Final rank	6.419617103379667	Score	-16.8141
Inter norm	-0.428919	Intra norm	0.0378943
Top1000	no	Excluded	no
Contacts	17	H-bonds	3
Artifact reason	geometry warning; 15 clashes; 10 protein contact clashes; high strain Δ 23.0
Residues	B:ALA209;B:ALA90;B:ARG74;B:ASN208;B:ASN245;B:GLY214;B:GLY215;B:GLY246;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;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	13	Native recall	1.00
Jaccard	0.76	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
183	5.387499765091102	-0.445838	-21.9402	1	18	13	1.00	-	-	no	Open
177	6.419617103379667	-0.428919	-16.8141	3	17	13	1.00	-	-	no	Current
179	6.857077245144877	-0.491315	-18.6128	3	20	10	0.77	-	-	no	Open
287	10.773278844478433	-0.547189	-19.5005	4	16	0	0.00	-	-	no	Open
180	57.434866999748294	-0.422485	-17.9876	2	18	13	1.00	-	-	no	Open
285	10.220014194693826	-0.485907	-16.9188	2	14	0	0.00	-	-	yes	Open
284	10.262117288182628	-0.697159	-27.8016	3	18	0	0.00	-	-	yes	Open
178	57.902131558057945	-0.467181	-15.7119	6	19	11	0.85	-	-	yes	Open
182	58.41845885231413	-0.338607	-13.9156	3	17	9	0.69	-	-	yes	Open
176	58.905503850093744	-0.511703	-18.8363	2	18	12	0.92	-	-	yes	Open
181	59.27256112388008	-0.480704	-15.1847	1	17	12	0.92	-	-	yes	Open
280	59.500333992523814	-0.449625	-18.6246	2	19	0	0.00	-	-	yes	Open
283	59.715657803823824	-0.621342	-24.9099	3	18	0	0.00	-	-	yes	Open
281	60.75977422122872	-0.494045	-16.7876	2	17	0	0.00	-	-	yes	Open
282	61.8704921917718	-0.53851	-23.2696	2	19	0	0.00	-	-	yes	Open
286	63.8619445221105	-0.583095	-14.2429	2	19	0	0.00	-	-	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_TB2021_72