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 11 Hydrophobic 6 π–π 1 Clashes 12 Severe clashes 4 ⚠ Hydrophobic exposure 60%

🚨Solvent-exposed hydrophobic surface — desolvation penalty likely

61% of hydrophobic surface is solvent-exposed (23/38 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.

Non-polar atoms 38 Buried (contacted) 15 Exposed 23 LogP -0.29 H-bonds 11

Exposed fragments: phenyl (5/6 atoms exposed)phenyl (6/6 atoms exposed)phenyl (3/5 atoms exposed)phenyl (5/6 atoms exposed)aliphatic chain/group (7 atoms exposed)

Final rank	61.93282433932052	Score	-25.6491
Inter norm	-0.434254	Intra norm	-0.0362628
Top1000	no	Excluded	yes
Contacts	21	H-bonds	11
Artifact reason	excluded; geometry warning; 19 clashes; 4 protein clashes
Residues	A:ARG140;A:ARG144;A:ASN106;A:GLN104;A:GLU138;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;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	16	Native recall	1.00
Jaccard	0.76	RMSD	-
H-bond strict	4	Strict recall	0.33
H-bond same residue+role	5	Role recall	0.50
H-bond same residue	8	Residue recall	0.80

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
232	9.028365573794769	-0.230502	-6.73145	8	12	8	0.50	0.30	-	no	Open
242	9.124727761101642	-0.299252	-0.859276	6	18	12	0.75	0.10	-	no	Open
234	9.30027796655102	-0.273302	-11.6302	9	14	9	0.56	0.30	-	no	Open
246	56.77572078398133	-0.305902	5.92934	6	14	9	0.56	0.40	-	no	Open
233	57.79475832544837	-0.332671	-17.6419	8	17	14	0.88	0.40	-	yes	Open
252	58.14280265105917	-0.229694	-4.98508	6	16	13	0.81	0.30	-	yes	Open
249	59.000327383132955	-0.423648	-8.30284	9	18	14	0.88	0.60	-	yes	Open
250	59.81631839825789	-0.254938	-6.4764	13	13	11	0.69	0.30	-	yes	Open
247	59.89436583549752	-0.3377	3.64582	12	20	14	0.88	0.60	-	yes	Open
245	60.672423779110574	-0.272276	2.991	10	16	11	0.69	0.20	-	yes	Open
240	61.00107908038048	-0.512256	-10.0593	10	19	14	0.88	0.70	-	yes	Open
235	61.93282433932052	-0.434254	-25.6491	11	21	16	1.00	0.50	-	yes	Current
237	62.463899891764875	-0.302619	-3.24575	7	20	15	0.94	0.50	-	yes	Open
239	62.76488985551485	-0.389576	-7.36186	8	19	14	0.88	0.50	-	yes	Open
236	63.3989914962238	-0.288194	4.64273	8	18	15	0.94	0.30	-	yes	Open
251	63.65847832575086	-0.415804	7.83937	8	20	15	0.94	0.60	-	yes	Open
244	63.93547440551364	-0.339762	4.55143	15	20	16	1.00	0.50	-	yes	Open
241	64.27012728966992	-0.259367	-4.32605	9	14	9	0.56	0.40	-	yes	Open
238	65.16764195940658	-0.316646	1.80453	8	17	14	0.88	0.60	-	yes	Open
243	66.15192095212592	-0.296636	12.8827	16	20	16	1.00	0.60	-	yes	Open
248	67.15288880606481	-0.416362	2.34744	11	20	16	1.00	0.70	-	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_131