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 and worth follow-up

Binding evidence: weak

Native-like contacts: strong

Ligand efficiency: weak

Geometry reliability: low

Reason: geometry warning, clashes

Interaction summary

Collapsible panels

H-bonds 10 Hydrophobic 5 π–π 1 Clashes 16 Severe clashes 1 ⚠ Hydrophobic exposure 83%

🚨Solvent-exposed hydrophobic surface — desolvation penalty likely

83% of hydrophobic surface is solvent-exposed (30/36 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 36 Buried (contacted) 6 Exposed 30 LogP -0.86 H-bonds 10

Exposed fragments: phenyl (5/6 atoms exposed)phenyl (5/6 atoms exposed)phenyl (6/6 atoms exposed)phenyl (4/5 atoms exposed)phenyl (5/6 atoms exposed)phenyl (2/3 atoms exposed)aliphatic chain/group (7 atoms exposed)

Final rank	60.250926145424415	Score	3.95868
Inter norm	-0.221361	Intra norm	0.295037
Top1000	no	Excluded	yes
Contacts	13	H-bonds	10
Artifact reason	excluded; hard geometry fail; 1 severe clash; 1 protein clash
Residues	A:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:SER46;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	12	Native recall	0.71
Jaccard	0.67	RMSD	-
H-bond strict	4	Strict recall	0.31
H-bond same residue+role	2	Role recall	0.18
H-bond same residue	2	Residue recall	0.18

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
111	10.789326441555266	-0.28315	-14.5462	9	15	14	0.82	0.27	-	no	Open
93	10.418699478982797	-0.303584	-20.7699	8	13	6	0.35	0.18	-	yes	Open
106	10.694691162036328	-0.228321	-11.893	4	11	6	0.35	0.27	-	yes	Open
102	57.9287725635792	-0.263858	3.46351	9	11	7	0.41	0.45	-	yes	Open
100	58.08300026499527	-0.356085	-14.1022	8	13	8	0.47	0.09	-	yes	Open
92	58.41255370016579	-0.253983	-14.492	11	16	12	0.71	0.18	-	yes	Open
112	58.825719688300644	-0.19349	-7.66084	6	9	6	0.35	0.09	-	yes	Open
109	59.02116004937848	-0.248904	10.6248	6	15	12	0.71	0.27	-	yes	Open
107	59.08171225614149	-0.219581	-5.32337	13	11	8	0.47	0.27	-	yes	Open
103	59.33237093624881	-0.327495	-8.30818	7	17	15	0.88	0.18	-	yes	Open
97	59.81179687277131	-0.279357	-12.6659	7	11	7	0.41	0.27	-	yes	Open
105	60.250926145424415	-0.221361	3.95868	10	13	12	0.71	0.18	-	yes	Current
91	61.05633337975714	-0.220547	-0.662937	13	18	13	0.76	0.27	-	yes	Open
96	61.43773730834737	-0.249841	0.890947	13	13	7	0.41	0.36	-	yes	Open
108	61.55374769123906	-0.29598	-3.74681	11	14	13	0.76	0.27	-	yes	Open
104	61.82150214432427	-0.338291	6.25726	9	20	14	0.82	0.27	-	yes	Open
95	61.952040808146336	-0.278539	-1.34396	10	19	13	0.76	0.27	-	yes	Open
113	63.66399227664751	-0.263717	9.88932	15	16	13	0.76	0.45	-	yes	Open
94	64.6192371681617	-0.239064	-7.34226	10	13	11	0.65	0.18	-	yes	Open
101	64.65208354835387	-0.47147	-14.1951	16	15	13	0.76	0.36	-	yes	Open
110	64.84736218395335	-0.24938	-9.0578	15	15	13	0.76	0.45	-	yes	Open
90	65.6938146384531	-0.312013	-16.6879	15	16	14	0.82	0.55	-	yes	Open
98	65.86844335058616	-0.387927	-11.9651	16	15	13	0.76	0.36	-	yes	Open
99	68.60951114488662	-0.273356	5.85854	16	15	15	0.88	0.36	-	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_130