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.

✓ Strong H-bond network (8 bonds) ✗ Very high strain energy (64.1 kcal/mol) ✗ Poor LE (0.072 kcal/mol/HA) ✗ Poor fit quality (FQ 0.81) ✗ Geometry warnings ℹ SASA not computed

Score

4.296

kcal/mol

0.072

kcal/mol/HA

Fit Quality

0.81

FQ (Leeson)

HAC

heavy atoms

825

LogP

4.84

cLogP

Strain ΔE

64.1 kcal/mol

SASA buried

computing…

Overall: Likely artefact or unreliable pose

Binding evidence: weak

Native-like contacts: strong

Ligand efficiency: weak

Geometry reliability: low

Reason: geometry warning, clashes, strain 64.1 kcal/mol

Interaction summary

Collapsible panels

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

Final rank	77.2292636180268	Score	4.29603
Inter norm	-0.355908	Intra norm	0.427508
Top1000	no	Excluded	yes
Contacts	21	H-bonds	8
Artifact reason	excluded; hard geometry fail; 3 severe clashes; 8 protein clashes; high raw intra
Residues	A:ALA10;A:ARG29;A:ARG71;A:ASN65;A:ASP22;A:GLN36;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:LYS64;A:LYS69;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;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	16	Native recall	0.76
Jaccard	0.62	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
469	11.215169442955464	-0.305481	2.67049	3	21	16	0.76	0.00	-	no	Open
478	11.799728314700156	-0.325855	2.01097	6	21	16	0.76	0.40	-	no	Open
474	12.035505012533827	-0.310831	12.9749	5	20	14	0.67	0.00	-	no	Open
458	12.158524733706225	-0.365737	12.4591	3	20	16	0.76	0.20	-	no	Open
489	11.869210022018255	-0.277019	0.370979	6	19	15	0.71	0.00	-	yes	Open
450	12.745969117010029	-0.396642	13.821	6	20	12	0.57	0.40	-	yes	Open
473	16.318390939116295	-0.288104	9.15545	4	21	16	0.76	0.00	-	yes	Open
476	59.4947295894284	-0.332394	-2.86755	3	25	17	0.81	0.20	-	yes	Open
477	60.31643855688088	-0.349099	0.715941	8	20	15	0.71	0.40	-	yes	Open
441	60.853664337069304	-0.417308	-4.45112	7	21	17	0.81	0.40	-	yes	Open
475	60.85708625703817	-0.383244	7.21945	9	21	16	0.76	0.40	-	yes	Open
456	60.94075088738782	-0.339654	15.2857	6	23	18	0.86	0.40	-	yes	Open
465	61.00868027830793	-0.344222	18.6269	4	21	16	0.76	0.20	-	yes	Open
466	61.06155607540707	-0.308922	16.5728	5	21	15	0.71	0.20	-	yes	Open
454	61.068715776957944	-0.290792	15.9018	4	21	16	0.76	0.00	-	yes	Open
487	61.38144741258029	-0.375149	-3.78292	10	23	17	0.81	0.80	-	yes	Open
447	61.43805343602835	-0.313854	7.45581	9	22	16	0.76	0.60	-	yes	Open
468	61.50956477807152	-0.36397	1.35942	5	16	11	0.52	0.00	-	yes	Open
462	61.55814500199482	-0.350441	-7.31564	3	21	15	0.71	0.20	-	yes	Open
452	61.680983582547	-0.329192	11.5596	4	19	15	0.71	0.20	-	yes	Open
448	61.76265350114218	-0.448541	-7.69761	7	21	15	0.71	0.40	-	yes	Open
451	62.26728472684085	-0.283189	2.54268	6	21	17	0.81	0.60	-	yes	Open
490	62.436458060225235	-0.374845	1.97772	8	23	16	0.76	0.40	-	yes	Open
488	62.48692994158681	-0.258344	-1.2978	6	20	16	0.76	0.00	-	yes	Open
484	62.64141865829895	-0.415386	-2.84301	10	23	20	0.95	0.80	-	yes	Open
482	62.7293827038899	-0.274193	12.398	6	23	17	0.81	0.00	-	yes	Open
491	62.90038412883165	-0.278863	17.1605	7	20	16	0.76	0.20	-	yes	Open
479	62.9670674841489	-0.217894	14.6293	10	18	10	0.48	0.00	-	yes	Open
494	62.99626791396357	-0.361741	-11.235	4	19	16	0.76	0.20	-	yes	Open
443	63.36271421210965	-0.325897	11.0302	5	21	17	0.81	0.40	-	yes	Open
485	63.6163036982759	-0.353504	-5.24403	8	23	17	0.81	0.40	-	yes	Open
483	63.80050444608369	-0.310338	-4.04487	6	22	17	0.81	0.40	-	yes	Open
493	63.8337714110143	-0.313296	1.11714	5	18	13	0.62	0.20	-	yes	Open
442	63.93561665711128	-0.353627	11.009	5	16	8	0.38	0.00	-	yes	Open
495	63.94996175005202	-0.31196	16.7096	7	21	15	0.71	0.60	-	yes	Open
480	64.13751203194342	-0.348498	13.1769	11	23	17	0.81	0.20	-	yes	Open
459	64.2643656614899	-0.309283	19.6921	5	20	15	0.71	0.20	-	yes	Open
492	64.28544564716148	-0.34092	6.58227	7	21	14	0.67	0.20	-	yes	Open
455	64.3877175264769	-0.345809	-8.81046	9	20	16	0.76	0.20	-	yes	Open
481	64.41743436439637	-0.293034	10.8408	7	18	12	0.57	0.20	-	yes	Open
472	64.58532253030802	-0.31561	-10.7602	7	20	18	0.86	0.40	-	yes	Open
446	64.76763141006452	-0.331576	-3.13967	5	21	17	0.81	0.40	-	yes	Open
445	64.85094618482225	-0.313782	1.35451	8	22	18	0.86	0.80	-	yes	Open
463	65.09899456204903	-0.364085	2.84872	7	20	15	0.71	0.20	-	yes	Open
449	65.30556606367328	-0.415917	2.5007	6	21	15	0.71	0.40	-	yes	Open
486	65.33046498366213	-0.313633	16.297	9	20	15	0.71	0.40	-	yes	Open
467	66.19944426778687	-0.30695	21.938	9	18	10	0.48	0.20	-	yes	Open
453	66.44111903403031	-0.357001	9.11089	4	22	16	0.76	0.20	-	yes	Open
471	66.85955275062308	-0.364771	-9.23083	11	22	19	0.90	0.60	-	yes	Open
464	66.88268456431221	-0.317692	-11.8769	6	21	17	0.81	0.40	-	yes	Open
460	66.97772335208691	-0.388262	17.611	8	18	9	0.43	0.20	-	yes	Open
457	67.79774812450344	-0.287986	-1.4533	4	26	18	0.86	0.20	-	yes	Open
470	69.40117935445267	-0.357488	3.97965	9	20	17	0.81	0.40	-	yes	Open
444	70.09718014520116	-0.324613	17.8211	7	24	18	0.86	0.40	-	yes	Open
461	77.2292636180268	-0.355908	4.29603	8	21	16	0.76	0.20	-	yes	Current

Molecular metrics

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

✓ Metrics available

Scoring & efficiency

Docking score 4.296kcal/mol

Ligand efficiency (LE) 0.0716kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) 0.815

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

Heavy atom count 60HA

Physicochemical properties

Molecular weight 824.7Da

Lipinski: ≤ 500 Da

LogP (cLogP) 4.84

Lipinski: ≤ 5

Rotatable bonds 12

Conformational strain (MMFF94s)

Strain energy (ΔE) 64.07kcal/mol

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

Docked FF energy 158.39kcal/mol

Minimised FF energy 94.33kcal/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_136