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 9 Hydrophobic 5 π–π 1 Clashes 12 Severe clashes 3 ⚠ Hydrophobic exposure 63%

🚨Solvent-exposed hydrophobic surface — desolvation penalty likely

63% of hydrophobic surface is solvent-exposed (19/30 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 30 Buried (contacted) 11 Exposed 19 LogP 1.59 H-bonds 9

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 (5 atoms exposed)

Final rank	60.30747362946663	Score	-8.01998
Inter norm	-0.506134	Intra norm	0.276992
Top1000	no	Excluded	yes
Contacts	16	H-bonds	9
Artifact reason	excluded; geometry warning; 17 clashes; 3 protein clashes
Residues	A:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:SER71;B:TYR46

Protein summary

305 residues

Protein target	T21	Atoms	4646
Residues	305	Chains	2
Residue summary	ARG:576; ILE:532; VAL:512; GLU:420; ALA:360; PHE:240; HIS:238; LYS:220; THR:210; LEU:190; PRO:168; TYR:168; GLY:154; SER:154; ASP:144; ASN:112

Native ligand reference

★ reference

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

Name	3K7O	Contacts	14
Pose	Open native pose	H-bonds	16
IFP residues	A:ARG137; A:ARG141; A:ASN103; A:HIS102; A:HIS138; B:ASP10; B:CYS69; B:GLY70; B:GLY74; B:HIS11; B:ILE73; B:PRO12; B:SER71; B:TYR46
Current overlap	12	Native recall	0.86
Jaccard	0.67	RMSD	-
H-bond strict	6	Strict recall	0.50
H-bond same residue+role	5	Role recall	0.56
H-bond same residue	5	Residue recall	0.62

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
723	4.939407590877867	-0.615933	-21.0267	5	16	13	0.93	0.44	-	no	Open
725	5.377950460632329	-0.676565	-16.5517	8	16	13	0.93	0.44	-	no	Open
733	5.4742414023263235	-0.457727	-13.6074	2	12	11	0.79	0.22	-	no	Open
744	5.600976519415867	-0.667381	-24.1494	6	17	13	0.93	0.44	-	no	Open
737	55.097330977323686	-0.553975	-17.9517	5	15	13	0.93	0.44	-	no	Open
738	55.47949765243749	-0.586244	-18.1094	6	16	13	0.93	0.56	-	no	Open
739	6.901740136410609	-0.622862	-20.5477	6	15	13	0.93	0.56	-	yes	Open
742	8.260992308830133	-0.609287	-16.0139	9	17	13	0.93	0.44	-	yes	Open
731	55.88140814481678	-0.535493	-19.4534	6	14	11	0.79	0.33	-	yes	Open
728	56.085850977684224	-0.621778	-19.9533	8	17	14	1.00	0.44	-	yes	Open
726	56.16143127103136	-0.607658	-16.5928	5	16	13	0.93	0.44	-	yes	Open
729	56.386817733208176	-0.628162	-21.4959	4	16	13	0.93	0.33	-	yes	Open
746	56.726498201808305	-0.81959	-26.7147	6	16	13	0.93	0.56	-	yes	Open
724	56.9495439499605	-0.710558	-17.3175	9	18	14	1.00	0.56	-	yes	Open
730	57.00145522610149	-0.80918	-23.625	6	15	12	0.86	0.44	-	yes	Open
736	57.241117997099266	-0.527971	-11.5669	5	20	14	1.00	0.33	-	yes	Open
745	57.60481204129907	-0.684718	-20.0053	6	16	13	0.93	0.44	-	yes	Open
743	58.26226150587344	-0.709143	-17.344	8	17	13	0.93	0.56	-	yes	Open
740	58.31751167297567	-0.691905	-23.1123	7	15	13	0.93	0.44	-	yes	Open
727	58.478529657553686	-0.666318	-18.5211	5	17	13	0.93	0.44	-	yes	Open
732	58.62163012460226	-0.551015	-14.99	5	15	12	0.86	0.33	-	yes	Open
741	58.70317523496025	-0.719822	-11.9195	9	16	14	1.00	0.56	-	yes	Open
734	58.767213628186724	-0.488448	-13.9047	5	14	12	0.86	0.22	-	yes	Open
735	60.30747362946663	-0.506134	-8.01998	9	16	12	0.86	0.56	-	yes	Current

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_84