Docking pose detail

Molecular metrics status: queued

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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 8 Hydrophobic 3 π–π 2 Clashes 8 Severe clashes 1 ⚠ Hydrophobic exposure 56%

⚠️Partial hydrophobic solvent exposure

57% of hydrophobic surface appears solvent-exposed (17/30 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

Non-polar atoms 30 Buried (contacted) 13 Exposed 17 LogP 4.21 H-bonds 8

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

Final rank	56.27641658683974	Score	-17.2738
Inter norm	-0.644971	Intra norm	0.151435
Top1000	no	Excluded	yes
Contacts	13	H-bonds	8
Artifact reason	excluded; geometry warning; 15 clashes; 1 protein clash
Residues	A:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:THR74;A:TYR49

Protein summary

155 residues

Protein target	T10	Atoms	4590
Residues	155	Chains	1
Residue summary	ILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140

Native ligand reference

★ reference

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

Name	6FXW	Contacts	17
Pose	Open native pose	H-bonds	16
IFP residues	A:ALA15; A:ARG116; A:ARG140; A:ARG144; A:ASN106; A:ASP13; A:CYS72; A:GLY73; A:GLY75; A:GLY77; A:HIS105; A:HIS14; A:HIS141; A:ILE76; A:LEU101; A:THR74; A:TYR49
Current overlap	13	Native recall	0.76
Jaccard	0.76	RMSD	-
H-bond strict	7	Strict recall	0.54
H-bond same residue+role	5	Role recall	0.45
H-bond same residue	6	Residue recall	0.55

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
1361	5.285932816292426	-0.583383	-19.2555	3	17	0	0.00	0.00	-	no	Open
1359	5.645237162559839	-0.54001	-18.3822	0	18	0	0.00	0.00	-	no	Open
516	5.9317471941878885	-0.639332	-18.9075	6	15	14	0.82	0.36	-	no	Open
519	6.030492630509353	-0.618127	-12.4709	7	13	13	0.76	0.36	-	no	Open
1357	6.033288432484866	-0.618468	-21.7834	3	14	0	0.00	0.00	-	no	Open
517	6.9143397434043985	-0.686772	-20.3283	7	14	13	0.76	0.36	-	no	Open
515	57.76441284196875	-0.73519	-17.1413	7	14	13	0.76	0.36	-	no	Open
512	56.27641658683974	-0.644971	-17.2738	8	13	13	0.76	0.45	-	yes	Current
514	58.02966704469649	-0.706296	-21.0217	7	15	14	0.82	0.36	-	yes	Open
1360	58.20375068390502	-0.518137	-11.1156	2	21	0	0.00	0.00	-	yes	Open
1358	58.22189820618301	-0.680031	-15.9048	2	19	0	0.00	0.00	-	yes	Open
513	58.56527856047408	-0.726922	-23.7588	6	15	13	0.76	0.36	-	yes	Open
1364	58.691692518465146	-0.637471	-19.647	1	18	0	0.00	0.00	-	yes	Open
1363	58.73527100549721	-0.685777	-18.2544	2	23	0	0.00	0.00	-	yes	Open
518	58.81415690039258	-0.709034	-21.9524	7	13	12	0.71	0.36	-	yes	Open
1362	60.668165393281505	-0.729934	-11.1864	2	21	0	0.00	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.

OSA_Lib_202