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 2 Hydrophobic 21 π–π 0 Clashes 10 Severe clashes 1

Final rank	55.4791591955708	Score	-21.5057
Inter norm	-0.806747	Intra norm	-0.0209209
Top1000	no	Excluded	yes
Contacts	13	H-bonds	2
Artifact reason	excluded; geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 13.7
Residues	A:ALA209;A:ALA90;A:GLY214;A:GLY215;A:GLY85;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TYR210;A:VAL88

Protein summary

493 residues

Protein target	T16	Atoms	7551
Residues	493	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:276; MET:221

Native ligand reference

★ reference

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

Name	6RB5	Contacts	12
Pose	Open native pose	H-bonds	0
IFP residues	A:ALA90; A:ARG74; A:GLY85; A:LEU73; A:LYS89; A:MET70; A:PHE83; A:PRO212; A:PRO213; A:SER86; A:SER87; A:VAL88
Current overlap	7	Native recall	0.58
Jaccard	0.39	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
1127	2.2832898118017013	-0.85737	-21.9736	2	14	0	0.00	-	-	no	Open
1551	2.3463035358432713	-0.839691	-21.6375	2	14	0	0.00	-	-	no	Open
1407	2.373189220653589	-0.805878	-20.9576	2	13	0	0.00	-	-	no	Open
1544	2.4784438938658644	-0.774581	-19.8591	3	11	0	0.00	-	-	no	Open
1547	2.824400327054476	-0.899889	-22.7217	2	14	0	0.00	-	-	no	Open
1126	2.911345153124691	-0.905378	-22.7911	2	14	0	0.00	-	-	no	Open
1028	3.6404445922393562	-0.745711	-17.7544	1	13	7	0.58	-	-	no	Open
1403	52.72154857615036	-0.896287	-22.3953	2	14	0	0.00	-	-	no	Open
1405	53.552234663596494	-0.706878	-17.6842	1	12	0	0.00	-	-	no	Open
1549	54.64775170619615	-0.749641	-18.5251	2	14	0	0.00	-	-	no	Open
1027	4.223350793388998	-0.871348	-18.6649	3	13	8	0.67	-	-	yes	Open
1400	54.71204067349092	-0.952671	-23.471	2	13	0	0.00	-	-	yes	Open
1404	55.09898390096999	-0.912483	-22.4436	2	13	0	0.00	-	-	yes	Open
1401	55.157922271821825	-0.755675	-14.9904	3	14	0	0.00	-	-	yes	Open
1545	55.25710223250839	-0.743749	-14.7065	3	14	0	0.00	-	-	yes	Open
1548	55.430355463159486	-0.763441	-19.0174	2	13	0	0.00	-	-	yes	Open
1029	55.4791591955708	-0.806747	-21.5057	2	13	7	0.58	-	-	yes	Current
1546	55.7807650400979	-0.773334	-20.3518	2	13	0	0.00	-	-	yes	Open
1402	55.80473455774281	-0.775216	-20.1976	2	13	0	0.00	-	-	yes	Open
1550	57.40854629375898	-0.750165	-19.213	2	12	0	0.00	-	-	yes	Open
1406	57.60417069971653	-0.750393	-19.2065	2	12	0	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.

OSA_Lib_63