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 12 Hydrophobic 7 π–π 1 Clashes 15 Severe clashes 2 ⚠ Hydrophobic exposure 40%

⚠️Partial hydrophobic solvent exposure

40% of hydrophobic surface appears solvent-exposed (8/20 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

Non-polar atoms 20 Buried (contacted) 12 Exposed 8 LogP 1.99 H-bonds 12

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

Final rank	58.31537563761053	Score	-19.6457
Inter norm	-0.973937	Intra norm	0.246319
Top1000	no	Excluded	yes
Contacts	19	H-bonds	12
Artifact reason	excluded; geometry warning; 10 clashes; 2 protein clashes
Residues	A:ALA111;A:ALA67;A:ALA90;A:ARG154;A:ARG277;A:ASN112;A:ASP88;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE170;A:PRO113;A:PRO275;A:SER200;A:TYR389

Protein summary

411 residues

Protein target	T13	Atoms	6340
Residues	411	Chains	1
Residue summary	VAL:624; LEU:551; LYS:506; ARG:480; PHE:460; ILE:418; ASP:348; GLU:332; THR:322; TYR:315; PRO:308; ALA:290; SER:264; GLY:224; 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	1F3T	Contacts	19
Pose	Open native pose	H-bonds	10
IFP residues	A:ALA111; A:ALA67; A:ARG154; A:ARG277; A:ASP332; A:ASP88; A:CYS70; A:GLU274; A:GLY236; A:GLY237; A:GLY276; A:HIS197; A:LYS69; A:PHE238; A:PRO275; A:SER200; A:TYR278; A:TYR331; A:TYR389
Current overlap	14	Native recall	0.74
Jaccard	0.58	RMSD	-
H-bond strict	4	Strict recall	0.44
H-bond same residue+role	4	Role recall	0.57
H-bond same residue	4	Residue recall	0.57

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
279	4.277250081170486	-0.592065	-12.7245	6	18	12	0.63	0.29	-	no	Open
280	4.832005439948996	-0.808352	-18.5533	7	19	15	0.79	0.43	-	yes	Open
286	6.191624207380316	-0.82223	-16.8283	9	18	14	0.74	0.71	-	yes	Open
278	57.28871689035427	-0.717925	-14.9369	8	17	13	0.68	0.29	-	yes	Open
277	57.819396472668885	-0.723973	-17.9335	6	15	11	0.58	0.29	-	yes	Open
284	57.88591027718575	-0.815416	-9.94553	9	16	12	0.63	0.57	-	yes	Open
281	58.31537563761053	-0.973937	-19.6457	12	19	14	0.74	0.57	-	yes	Current
276	58.5992282016428	-0.695721	-15.273	6	18	11	0.58	0.43	-	yes	Open
275	59.57794247121571	-0.858364	-17.7027	7	18	11	0.58	0.43	-	yes	Open
285	59.99084560580443	-0.761458	-4.22285	10	19	11	0.58	0.43	-	yes	Open
282	62.246679831640876	-1.00706	-18.0192	10	22	14	0.74	0.57	-	yes	Open
283	64.38310103131323	-0.818729	-8.45648	9	23	15	0.79	0.57	-	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_137