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.

✓ Excellent LE (-0.489 kcal/mol/HA) ✓ Good fit quality (FQ -5.33) ✗ Very high strain energy (65.0 kcal/mol) ✗ Geometry warnings ℹ SASA not computed

Score

-23.477

kcal/mol

-0.489

kcal/mol/HA

Fit Quality

-5.33

FQ (Leeson)

HAC

heavy atoms

666

LogP

3.32

cLogP

Strain ΔE

65.0 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, strain 65.0 kcal/mol

Interaction summary

Collapsible panels

H-bonds 2 Hydrophobic 24 π–π 3 Clashes 6 Severe clashes 2

Final rank	9.410970109148568	Score	-23.4774
Inter norm	-0.478647	Intra norm	-0.0283495
Top1000	no	Excluded	yes
Contacts	17	H-bonds	2
Artifact reason	excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 46.4
Residues	A:ALA10;A:ARG29;A:ASN65;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:TYR122;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	14	Native recall	0.67
Jaccard	0.58	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: 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
187	7.046093362648266	-0.431063	-20.3984	3	19	16	0.76	0.20	-	no	Open
192	8.301853465505781	-0.68842	-34.8191	1	19	15	0.71	0.00	-	no	Open
202	8.976375468270309	-0.678732	-34.2898	2	18	15	0.71	0.00	-	no	Open
188	9.223038280546254	-0.672846	-32.4578	3	17	14	0.67	0.00	-	no	Open
183	8.920792978032921	-0.468095	-23.8212	3	18	16	0.76	0.00	-	yes	Open
211	8.934057498477912	-0.483102	-20.5776	2	18	14	0.67	0.00	-	yes	Open
207	9.325230625292011	-0.440129	-23.2304	2	18	15	0.71	0.00	-	yes	Open
212	9.385367662612062	-0.62104	-35.6412	2	17	14	0.67	0.00	-	yes	Open
199	9.410970109148568	-0.478647	-23.4774	2	17	14	0.67	0.20	-	yes	Current
206	10.349143355721466	-0.496709	-21.7436	2	20	17	0.81	0.20	-	yes	Open
196	10.39185985277802	-0.618847	-35.7257	3	18	14	0.67	0.20	-	yes	Open
208	10.631188150812196	-0.636884	-30.1304	2	20	15	0.71	0.00	-	yes	Open
209	10.710915049189657	-0.52021	-24.3728	2	17	14	0.67	0.00	-	yes	Open
189	11.412782731469997	-0.574283	-23.0905	4	22	18	0.86	0.00	-	yes	Open
200	12.214373195383741	-0.512721	-22.0882	3	21	17	0.81	0.00	-	yes	Open
182	56.82333232190206	-0.562452	-23.8934	1	22	17	0.81	0.00	-	yes	Open
181	56.88822499216723	-0.533815	-19.5825	3	17	13	0.62	0.00	-	yes	Open
186	57.83149268842095	-0.479602	-21.0113	1	21	15	0.71	0.00	-	yes	Open
190	58.14900221408901	-0.478899	-23.0511	3	17	14	0.67	0.20	-	yes	Open
191	58.36531787474969	-0.454564	-23.0836	1	20	17	0.81	0.00	-	yes	Open
193	58.36765447112206	-0.520084	-27.0871	3	19	15	0.71	0.20	-	yes	Open
184	59.22330110573434	-0.659759	-32.7018	2	21	16	0.76	0.00	-	yes	Open
198	59.30599947461544	-0.697567	-35.2811	3	18	15	0.71	0.20	-	yes	Open
185	59.56808735675028	-0.501855	-17.703	1	20	17	0.81	0.00	-	yes	Open
195	60.411848818224065	-0.483316	-18.7886	4	21	17	0.81	0.00	-	yes	Open
205	60.81533695131229	-0.436882	-20.7428	2	18	16	0.76	0.00	-	yes	Open
197	61.0094885057823	-0.461746	-22.9093	5	22	18	0.86	0.40	-	yes	Open
203	61.1549820307581	-0.64994	-24.6222	3	18	14	0.67	0.00	-	yes	Open
194	61.88390246438668	-0.467841	-12.3449	4	20	15	0.71	0.00	-	yes	Open
204	62.63660517967377	-0.56848	-23.9005	2	19	16	0.76	0.00	-	yes	Open
201	63.44833780916627	-0.520395	-19.0647	4	16	13	0.62	0.20	-	yes	Open
210	70.09249765129265	-0.47322	-15.9495	2	20	16	0.76	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 -23.477kcal/mol

Ligand efficiency (LE) -0.4891kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -5.329

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

Heavy atom count 48HA

Physicochemical properties

Molecular weight 665.7Da

Lipinski: ≤ 500 Da

LogP (cLogP) 3.32

Lipinski: ≤ 5

Rotatable bonds 8

Conformational strain (MMFF94s)

Strain energy (ΔE) 65.00kcal/mol

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

Docked FF energy 135.74kcal/mol

Minimised FF energy 70.75kcal/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_TB2020_4