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 4 Hydrophobic 23 π–π 0 Clashes 9 Severe clashes 1

Final rank	7.372794156749151	Score	-20.6946
Inter norm	-0.619939	Intra norm	-0.00717159
Top1000	no	Excluded	yes
Contacts	12	H-bonds	4
Artifact reason	excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 24.4
Residues	B:ALA90;B:ARG74;B:ASP71;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:VAL88

Protein summary

489 residues

Protein target	T15	Atoms	7420
Residues	489	Chains	1
Residue summary	VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:264; MET:204

Native ligand reference

★ reference

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

Name	9IFF	Contacts	13
Pose	Open native pose	H-bonds	0
IFP residues	B:ALA209; B:ARG74; B:ASN208; B:GLY214; B:GLY215; B:GLY85; B:LEU73; B:LYS211; B:MET70; B:PHE83; B:PRO212; B:PRO213; B:VAL88
Current overlap	8	Native recall	0.62
Jaccard	0.47	RMSD	-
H-bond strict	0	Strict recall	-
H-bond same residue+role	0	Role recall	-
H-bond same residue	0	Residue recall	-

Hydrogen bonds

Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

π–π interactions

No π–π interactions detected for this pose.

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
515	5.2240090687081935	-0.620496	-18.2158	3	16	10	0.77	-	-	no	Open
513	5.73646977535	-0.585236	-18.5685	5	17	13	1.00	-	-	no	Open
514	5.845711727710282	-0.631704	-22.1417	3	16	12	0.92	-	-	no	Open
511	55.19828201800027	-0.601286	-18.9134	5	15	13	1.00	-	-	no	Open
518	55.52087946150446	-0.623762	-20.5491	3	16	12	0.92	-	-	no	Open
501	7.2599647013544555	-0.598808	-20.9159	3	12	10	0.77	-	-	yes	Open
507	7.372794156749151	-0.619939	-20.6946	4	12	8	0.62	-	-	yes	Current
508	7.4131082872502025	-0.676506	-21.4023	3	13	10	0.77	-	-	yes	Open
498	7.566851401044603	-0.66059	-23.6357	4	12	11	0.85	-	-	yes	Open
496	7.812051735718203	-0.61658	-22.4755	3	15	11	0.85	-	-	yes	Open
503	7.950380273006613	-0.659991	-20.3989	4	16	12	0.92	-	-	yes	Open
517	57.21424478217132	-0.625544	-21.571	3	13	10	0.77	-	-	yes	Open
500	57.34897360949446	-0.632261	-18.3183	4	14	9	0.69	-	-	yes	Open
504	57.67300377891138	-0.591951	-16.6842	4	13	11	0.85	-	-	yes	Open
512	57.77299301143768	-0.629489	-19.6022	5	13	11	0.85	-	-	yes	Open
509	58.11864801951614	-0.643743	-20.3009	5	13	11	0.85	-	-	yes	Open
516	58.13533905677906	-0.682942	-21.1409	5	15	11	0.85	-	-	yes	Open
510	58.2050925949175	-0.647881	-21.6264	5	13	11	0.85	-	-	yes	Open
495	58.68079902653112	-0.645602	-21.7696	4	14	11	0.85	-	-	yes	Open
505	58.779607903582004	-0.650502	-21.5753	3	14	9	0.69	-	-	yes	Open
502	59.05047619916043	-0.584914	-16.908	3	13	9	0.69	-	-	yes	Open
497	59.254680161979195	-0.656295	-20.3056	3	15	10	0.77	-	-	yes	Open
506	59.433449330179	-0.773922	-24.882	4	14	10	0.77	-	-	yes	Open
499	59.685551964329846	-0.715586	-23.0133	5	17	10	0.77	-	-	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.

KB_HAT_92