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 5 Hydrophobic 12 π–π 3 Clashes 7 Severe clashes 1

Final rank	6.057633307738709	Score	-21.2631
Inter norm	-0.76343	Intra norm	0.0775231
Top1000	no	Excluded	yes
Contacts	17	H-bonds	5
Artifact reason	excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 21.2
Residues	A:ARG137;A:ARG141;A:ASN103;A:HIS102;B:ALA41;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER43;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	13	Native recall	0.93
Jaccard	0.72	RMSD	-
H-bond strict	4	Strict recall	0.33
H-bond same residue+role	4	Role recall	0.44
H-bond same residue	4	Residue recall	0.50

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
2603	4.970431183587568	-0.587359	-16.7932	9	16	13	0.93	0.56	-	no	Open
2459	5.283698177054297	-0.568492	-19.7534	6	9	0	0.00	0.00	-	no	Open
2064	7.323797290416142	-0.810191	-30.4895	9	18	0	0.00	0.00	-	no	Open
2060	7.4413794267973445	-0.805549	-24.7691	10	19	0	0.00	0.00	-	no	Open
2598	6.057633307738709	-0.76343	-21.2631	5	17	13	0.93	0.44	-	yes	Current
2065	6.480752843876996	-0.798298	-24.4765	10	17	0	0.00	0.00	-	yes	Open
2602	6.779895029604055	-0.720747	-22.7613	8	17	13	0.93	0.56	-	yes	Open
2461	6.906583323998046	-0.577292	-18.023	6	12	0	0.00	0.00	-	yes	Open
2462	6.955028032851434	-0.49098	-15.2632	4	11	0	0.00	0.00	-	yes	Open
2601	7.153191856958005	-0.605953	-19.4329	7	15	12	0.86	0.56	-	yes	Open
2599	7.307388460417495	-0.650187	-21.9386	10	16	12	0.86	0.56	-	yes	Open
2463	7.593777531084623	-0.462227	-13.502	3	10	0	0.00	0.00	-	yes	Open
2062	7.623365461212505	-0.689706	-20.3921	6	17	0	0.00	0.00	-	yes	Open
2063	8.06591193248797	-0.812272	-28.593	10	16	0	0.00	0.00	-	yes	Open
2600	8.846237669105472	-0.570156	-15.7378	7	13	12	0.86	0.56	-	yes	Open
2460	8.997477115010753	-0.46383	-13.2881	6	12	0	0.00	0.00	-	yes	Open
2059	9.123046795785138	-0.794823	-18.14	9	17	0	0.00	0.00	-	yes	Open
2061	9.741765202331994	-0.676692	-19.0511	8	18	0	0.00	0.00	-	yes	Open
2458	10.051436411354386	-0.589233	-12.4988	5	10	0	0.00	0.00	-	yes	Open
2066	12.229632591397024	-0.717067	-22.6047	7	19	0	0.00	0.00	-	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.

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