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 12 π–π 3 Clashes 11 Severe clashes 1

Final rank	8.629545753599464	Score	-24.4833
Inter norm	-0.636574	Intra norm	0.039337
Top1000	no	Excluded	yes
Contacts	20	H-bonds	9
Artifact reason	excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 33.1
Residues	A:ALA102;A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:LEU44;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	15	Native recall	0.94
Jaccard	0.71	RMSD	-
H-bond strict	2	Strict recall	0.17
H-bond same residue+role	2	Role recall	0.20
H-bond same residue	4	Residue recall	0.40

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
747	7.3712472101678035	-0.600996	-23.2288	7	18	15	0.94	0.30	-	no	Open
1203	7.826265966811857	-0.547557	-19.8229	3	18	0	0.00	0.00	-	no	Open
715	8.993436415731896	-0.491861	-18.7003	8	17	5	0.31	0.30	-	no	Open
1204	8.210827193488766	-0.562886	-24.4781	4	15	0	0.00	0.00	-	yes	Open
1201	8.559269290079811	-0.383161	-11.0667	2	15	0	0.00	0.00	-	yes	Open
746	8.629545753599464	-0.636574	-24.4833	9	20	15	0.94	0.20	-	yes	Current
1202	9.727556076345406	-0.393803	-19.9289	4	15	0	0.00	0.00	-	yes	Open
717	10.151006788486546	-0.705384	-23.4509	9	18	5	0.31	0.30	-	yes	Open
714	10.162240388969755	-0.774095	-32.8776	10	17	5	0.31	0.30	-	yes	Open
749	10.232707863336566	-0.627931	-21.0799	12	15	13	0.81	0.60	-	yes	Open
744	11.455450173860745	-0.680519	-21.3821	7	19	15	0.94	0.40	-	yes	Open
745	12.120086173465834	-0.652115	-18.9979	12	18	16	1.00	0.50	-	yes	Open
1200	14.433113600692153	-0.56041	-18.7045	6	17	0	0.00	0.00	-	yes	Open
713	14.97823633326173	-0.655281	-19.3507	12	17	5	0.31	0.30	-	yes	Open
712	15.049797294138566	-0.507818	-18.4647	12	19	5	0.31	0.20	-	yes	Open
748	58.78803149265542	-0.602023	-18.226	7	21	16	1.00	0.30	-	yes	Open
1205	60.60673100830277	-0.421649	-17.5624	5	14	0	0.00	0.00	-	yes	Open
716	61.067157470661215	-0.513462	-16.8703	8	19	5	0.31	0.30	-	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.

TC419