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 ↗

Reject Multiple quality flags — this pose should be deprioritised or discarded.

✓ Acceptable LE (-0.248 kcal/mol/HA) ✓ Good fit quality (FQ -2.67) ✓ Strong H-bond network (6 bonds) ✗ Very high strain energy (53.1 kcal/mol) ✗ Geometry warnings ℹ SASA not computed

Score

-11.172

kcal/mol

-0.248

kcal/mol/HA

Fit Quality

-2.67

FQ (Leeson)

HAC

heavy atoms

619

LogP

8.03

cLogP

Strain ΔE

53.1 kcal/mol

SASA buried

computing…

Overall: Promising but geometrically suspicious

Binding evidence: strong

Native-like contacts: strong

Ligand efficiency: acceptable

Geometry reliability: low

Reason: geometry warning, clashes, strain 53.1 kcal/mol

Interaction summary

Collapsible panels

H-bonds 6 Hydrophobic 24 π–π 1 Clashes 8 Severe clashes 3

Final rank	58.30786902736398	Score	-11.1721
Inter norm	-0.45485	Intra norm	0.206582
Top1000	no	Excluded	yes
Contacts	21	H-bonds	6
Artifact reason	excluded; geometry warning; 13 clashes; 3 protein clashes
Residues	A:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:LYS64;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;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: strict.

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	17	Native recall	0.81
Jaccard	0.68	RMSD	-
H-bond strict	2	Strict recall	0.40
H-bond same residue+role	2	Role recall	0.40
H-bond same residue	2	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
309	6.385240004871838	-0.467799	-12.5798	4	20	16	0.76	0.20	-	no	Open
320	6.437718317383109	-0.518542	-10.0896	5	20	18	0.86	0.20	-	no	Open
311	6.681667662173999	-0.462088	-6.84117	3	21	18	0.86	0.00	-	no	Open
335	7.517046230977254	-0.49527	-18.6727	4	19	15	0.71	0.20	-	no	Open
319	55.37368192256673	-0.485563	-16.8631	4	20	16	0.76	0.20	-	no	Open
322	6.120082844954908	-0.505776	-23.4284	4	20	17	0.81	0.20	-	yes	Open
325	7.328949269209017	-0.532872	-11.4703	5	15	11	0.52	0.00	-	yes	Open
310	53.232835139563846	-0.495206	-21.9365	4	19	16	0.76	0.20	-	yes	Open
307	54.818378736372175	-0.487168	-10.1937	1	19	15	0.71	0.20	-	yes	Open
315	55.01988243035188	-0.47243	-7.49712	2	19	16	0.76	0.20	-	yes	Open
333	55.544146988888095	-0.502897	-13.4038	4	18	14	0.67	0.00	-	yes	Open
336	56.010485204029045	-0.449524	-2.76559	5	21	15	0.71	0.40	-	yes	Open
323	56.25987470869083	-0.385299	-4.61239	2	14	12	0.57	0.20	-	yes	Open
317	56.310903290465056	-0.452675	-11.5812	4	16	12	0.57	0.00	-	yes	Open
327	56.31232387470364	-0.428946	-11.8961	4	20	16	0.76	0.20	-	yes	Open
316	56.416739939609556	-0.502861	-14.6999	4	21	17	0.81	0.40	-	yes	Open
308	56.45150555641748	-0.537147	-22.0815	5	20	17	0.81	0.20	-	yes	Open
306	56.463340475882596	-0.437478	-2.26704	3	17	13	0.62	0.00	-	yes	Open
318	56.99377520409041	-0.406414	-3.41708	3	20	16	0.76	0.00	-	yes	Open
329	57.04057624421094	-0.463031	-20.3801	3	20	16	0.76	0.20	-	yes	Open
334	57.061448032133995	-0.423156	-13.05	4	19	15	0.71	0.20	-	yes	Open
326	57.34469932194697	-0.542039	-8.16763	5	20	16	0.76	0.20	-	yes	Open
321	57.355350078410375	-0.450938	-13.6786	4	16	9	0.43	0.20	-	yes	Open
314	57.746416786229105	-0.401003	-9.32438	4	19	16	0.76	0.20	-	yes	Open
305	57.80446477378281	-0.354273	-6.89355	4	18	16	0.76	0.20	-	yes	Open
313	57.923404984517006	-0.476735	-22.5011	3	20	16	0.76	0.20	-	yes	Open
330	57.96854351432066	-0.407884	-15.7654	5	16	9	0.43	0.20	-	yes	Open
328	58.30786902736398	-0.45485	-11.1721	6	21	17	0.81	0.40	-	yes	Current
324	58.37959931629783	-0.5625	-23.8425	5	20	17	0.81	0.20	-	yes	Open
332	58.53351314329434	-0.51078	-4.40483	4	21	17	0.81	0.40	-	yes	Open
312	58.6531051205649	-0.459925	-11.7287	5	20	17	0.81	0.40	-	yes	Open
331	59.405083274917025	-0.414711	-3.37438	3	13	9	0.43	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 -11.172kcal/mol

Ligand efficiency (LE) -0.2483kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -2.666

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

Heavy atom count 45HA

Physicochemical properties

Molecular weight 618.9Da

Lipinski: ≤ 500 Da

LogP (cLogP) 8.03

Lipinski: ≤ 5

Rotatable bonds 5

Conformational strain (MMFF94s)

Strain energy (ΔE) 53.10kcal/mol

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

Docked FF energy 155.50kcal/mol

Minimised FF energy 102.40kcal/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.

OHD_TbNat_97