Docking pose detail

Molecular metrics status: done

Cached molecular metrics are available for this pose.

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

Molecular report

Full metrics ↗

Weak Marginal quality. Consider only alongside better-scoring alternatives.

✓ Excellent LE (-0.843 kcal/mol/HA) ✓ Good fit quality (FQ -7.77) ✓ Good H-bonds (3 bonds) ✗ High strain energy (15.1 kcal/mol) ✗ Geometry warnings ✗ Protein contact clashes ℹ SASA not computed

Score

-21.927

kcal/mol

-0.843

kcal/mol/HA

Fit Quality

-7.77

FQ (Leeson)

HAC

heavy atoms

434

LogP

3.90

cLogP

Strain ΔE

15.1 kcal/mol

SASA buried

computing…

Overall: Promising but geometrically suspicious

Binding evidence: strong

Native-like contacts: strong

Ligand efficiency: excellent

Geometry reliability: low

Reason: geometry warning, clashes, protein contact clashes, strain 15.1 kcal/mol

Interaction summary

Collapsible panels

H-bonds 3 Hydrophobic 21 π–π 4 Clashes 5 Severe clashes 0

Final rank	2.8566866395742445	Score	-21.9267
Inter norm	-0.97805	Intra norm	0.134717
Top1000	no	Excluded	no
Contacts	21	H-bonds	2
Artifact reason	geometry warning; 8 clashes; 5 protein contact clashes; moderate strain Δ 19.5
Residues	A:ALA10;A:ARG71;A:ASN65;A:ASP22;A:GLN36;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR34;A:VAL116;A:VAL9

Protein summary

200 residues

Protein target	T02	Atoms	3128
Residues	200	Chains	2
Residue summary	LYS:374; LEU:361; GLU:240; VAL:224; ARG:192; PHE:180; ILE:171; PRO:168; ASN:140; SER:132; TYR:126; GLN:119; ASP:108; MET:102; THR:98; GLY:91

Native ligand reference

★ reference

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

Name	5SD8	Contacts	21
Pose	Open native pose	H-bonds	5
IFP residues	A:ALA10; A:ASN65; A:ASP22; A:GLN36; A:GLU31; A:GLY117; A:GLY21; A:ILE61; A:ILE8; A:LEU23; A:LEU68; A:NAP201; A:PHE32; A:PHE35; A:PRO62; A:SER60; A:THR137; A:THR57; A:TYR122; A:VAL116; A:VAL9
Current overlap	19	Native recall	0.90
Jaccard	0.83	RMSD	-
H-bond strict	1	Strict recall	0.20
H-bond same residue+role	1	Role recall	0.20
H-bond same residue	1	Residue recall	0.20

Hydrogen bonds

Mode: permissive. 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
2515	2.4307894228071074	-0.91807	-20.8838	2	19	18	0.86	0.20	-	no	Open
2491	2.8566866395742445	-0.97805	-21.9267	2	21	19	0.90	0.20	-	no	Current
2511	3.041215487471962	-0.943735	-21.1813	2	19	18	0.86	0.20	-	no	Open
2492	3.8079402707067436	-0.946579	-17.309	5	16	13	0.62	0.00	-	no	Open
2507	3.9842215947910464	-0.900969	-25.3919	2	17	16	0.76	0.00	-	no	Open
2488	4.261664780659371	-0.844966	-20.816	5	15	15	0.71	0.00	-	no	Open
2512	4.297588878101985	-0.81113	-19.6623	2	19	18	0.86	0.20	-	no	Open
2497	4.9152815526548705	-1.10075	-26.6045	5	19	15	0.71	0.20	-	no	Open
2487	4.935815523883454	-1.03751	-28.1631	3	20	19	0.90	0.00	-	no	Open
2504	5.649207081967624	-0.93598	-18.3524	7	15	11	0.52	0.20	-	no	Open
2496	5.220805126887462	-0.968842	-26.5025	3	17	16	0.76	0.00	-	yes	Open
2495	5.572120262395687	-0.880401	-21.8992	2	18	18	0.86	0.20	-	yes	Open
2513	5.5757550980963595	-1.13925	-28.2916	6	19	14	0.67	0.20	-	yes	Open
2499	5.749634297903061	-0.799276	-23.5443	1	20	18	0.86	0.20	-	yes	Open
2485	6.402629553785516	-1.02886	-21.5533	6	21	18	0.86	0.20	-	yes	Open
2493	7.166719732330422	-1.15831	-31.0701	5	20	15	0.71	0.20	-	yes	Open
2508	7.186917066146488	-0.816029	-19.8526	2	15	11	0.52	0.00	-	yes	Open
2506	8.228006848310297	-1.04281	-23.2343	6	21	15	0.71	0.20	-	yes	Open
2489	8.27064972958758	-1.20593	-28.7599	5	22	17	0.81	0.20	-	yes	Open
2501	8.67604818272627	-1.16485	-25.8793	6	20	15	0.71	0.20	-	yes	Open
2510	9.263414291270523	-1.03916	-28.9407	8	20	14	0.67	0.20	-	yes	Open
2514	9.278495633498316	-1.08848	-29.5107	8	20	15	0.71	0.20	-	yes	Open
2498	9.531523924644478	-1.09737	-26.1991	7	21	15	0.71	0.20	-	yes	Open
2502	10.382865527168063	-1.00678	-27.1077	6	20	15	0.71	0.20	-	yes	Open
2500	57.91150936906539	-0.796107	-20.307	5	16	14	0.67	0.20	-	yes	Open
2490	58.110855870985404	-1.13396	-25.3629	7	21	15	0.71	0.20	-	yes	Open
2505	58.471067135542285	-1.1303	-30.197	5	20	15	0.71	0.20	-	yes	Open
2509	58.50129228286064	-1.1561	-23.311	5	20	15	0.71	0.20	-	yes	Open
2486	59.04923403186124	-1.06036	-25.6327	8	19	14	0.67	0.20	-	yes	Open
2494	59.825274122913655	-0.989196	-23.4481	8	20	14	0.67	0.20	-	yes	Open
2516	59.96186696828457	-0.828459	-22.0778	0	17	14	0.67	0.00	-	yes	Open
2503	60.643165988451365	-0.907903	-24.9759	3	17	15	0.71	0.00	-	yes	Open

Molecular metrics

FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.

✓ Metrics available

Scoring & efficiency

Docking score -21.927kcal/mol

Ligand efficiency (LE) -0.8433kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -7.770

LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe

Heavy atom count 26HA

Physicochemical properties

Molecular weight 434.3Da

Lipinski: ≤ 500 Da

LogP (cLogP) 3.90

Lipinski: ≤ 5

Rotatable bonds 4

Conformational strain (MMFF94s)

Strain energy (ΔE) 15.13kcal/mol

< 5 good · 5–10 marginal · > 10 problematic

Docked FF energy 93.94kcal/mol

Minimised FF energy 78.81kcal/mol

SASA & burial (FreeSASA)

not yet run

SASA has not been computed yet for this pose. Queue a background recompute to populate FreeSASA burial metrics without blocking the page.

Z56902329