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 (-0.742 kcal/mol/HA) ✓ Good fit quality (FQ -6.44) ✗ High strain energy (11.9 kcal/mol) ✗ Geometry warnings ℹ SASA not computed

Score

-16.313

kcal/mol

-0.742

kcal/mol/HA

Fit Quality

-6.44

FQ (Leeson)

HAC

heavy atoms

295

LogP

1.75

cLogP

Strain ΔE

11.9 kcal/mol

SASA buried

computing…

Overall: Promising but geometrically suspicious

Binding evidence: strong

Native-like contacts: mixed

Ligand efficiency: excellent

Geometry reliability: low

Reason: geometry warning, clashes, strain 11.9 kcal/mol

Interaction summary

Collapsible panels

H-bonds 1 Hydrophobic 20 π–π 2 Clashes 7 Severe clashes 2

Final rank	57.08937772807834	Score	-16.3131
Inter norm	-0.911288	Intra norm	0.169784
Top1000	no	Excluded	yes
Contacts	10	H-bonds	1
Artifact reason	excluded; geometry warning; 16 clashes; 2 protein clashes
Residues	A:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR191;A:TYR194

Protein summary

308 residues

Protein target	T04	Atoms	4210
Residues	308	Chains	3
Residue summary	LEU:494; ALA:421; ARG:384; VAL:368; THR:295; TYR:231; SER:198; PRO:196; ILE:190; LYS:176; ASN:154; GLU:150; GLY:126; PHE:120; HIS:119; ASP:108

Native ligand reference

★ reference

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

Name	7PXX	Contacts	19
Pose	Open native pose	H-bonds	8
IFP residues	A:ARG17; A:ASP181; A:GLY225; A:HIS241; A:LEU188; A:LEU226; A:LEU229; A:LYS198; A:MET233; A:NDP302; A:PHE113; A:PRO115; A:SER111; A:SER112; A:SER227; A:TYR191; A:TYR194; A:VAL230; D:ARG287
Current overlap	10	Native recall	0.53
Jaccard	0.53	RMSD	-
H-bond strict	1	Strict recall	0.17
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
58	5.373979098609423	-0.935534	-18.2814	1	11	11	0.58	0.20	-	no	Open
50	5.254203025868613	-0.972622	-18.86	1	11	11	0.58	0.20	-	yes	Open
48	5.3175822234792305	-1.04597	-19.1473	1	12	12	0.63	0.20	-	yes	Open
71	6.130179499266362	-1.0362	-18.9166	1	10	10	0.53	0.20	-	yes	Open
47	55.50619709786418	-0.962483	-15.8551	1	12	12	0.63	0.20	-	yes	Open
53	55.55174265435933	-0.829765	-15.302	1	11	11	0.58	0.20	-	yes	Open
63	55.63790764258026	-0.998879	-19.732	1	11	11	0.58	0.20	-	yes	Open
59	55.66609206732821	-0.911952	-18.2098	1	10	10	0.53	0.20	-	yes	Open
66	55.954773443347705	-0.997275	-18.8292	1	11	11	0.58	0.20	-	yes	Open
57	56.043136685309044	-0.704644	-12.3728	0	11	11	0.58	0.00	-	yes	Open
74	56.05940621062348	-1.02549	-17.1872	1	10	10	0.53	0.20	-	yes	Open
55	56.154266590575375	-0.98065	-16.3057	1	10	10	0.53	0.20	-	yes	Open
51	56.294968276415005	-0.861951	-15.5417	1	11	11	0.58	0.20	-	yes	Open
56	56.469362940877055	-1.06197	-18.4286	1	10	10	0.53	0.20	-	yes	Open
64	56.47620941290435	-0.994857	-19.6751	1	12	12	0.63	0.20	-	yes	Open
67	56.479649691047925	-0.834616	-15.1865	1	10	10	0.53	0.20	-	yes	Open
43	56.633784168180796	-0.88474	-15.134	1	10	10	0.53	0.20	-	yes	Open
72	56.73653523677834	-1.01925	-18.9267	1	11	11	0.58	0.20	-	yes	Open
61	56.765725743938376	-0.910494	-18.3463	1	10	10	0.53	0.20	-	yes	Open
46	56.99488350146713	-0.868037	-15.023	1	10	10	0.53	0.20	-	yes	Open
45	57.08937772807834	-0.911288	-16.3131	1	10	10	0.53	0.20	-	yes	Current
62	57.09843463327173	-0.884746	-17.3046	1	10	10	0.53	0.20	-	yes	Open
69	57.25804816803842	-0.842362	-14.8276	1	11	11	0.58	0.20	-	yes	Open
54	57.29379154540054	-0.784065	-11.1441	1	10	10	0.53	0.20	-	yes	Open
52	57.66582727860318	-0.747331	-10.9893	1	11	11	0.58	0.20	-	yes	Open
70	57.984513155088656	-0.84242	-13.7854	1	10	10	0.53	0.20	-	yes	Open
49	58.05883218371364	-0.662836	-11.27	1	11	11	0.58	0.20	-	yes	Open
73	59.2512786976693	-0.885147	-14.4884	1	10	10	0.53	0.20	-	yes	Open
44	59.40241100891497	-0.724409	-11.8639	1	11	11	0.58	0.20	-	yes	Open
65	59.534996323678286	-0.799629	-15.5365	1	12	12	0.63	0.20	-	yes	Open
60	59.81632114233321	-0.829923	-13.5789	1	11	11	0.58	0.20	-	yes	Open
68	60.51073542722462	-0.820618	-13.2258	1	10	10	0.53	0.20	-	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 -16.313kcal/mol

Ligand efficiency (LE) -0.7415kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -6.438

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

Heavy atom count 22HA

Physicochemical properties

Molecular weight 295.4Da

Lipinski: ≤ 500 Da

LogP (cLogP) 1.75

Lipinski: ≤ 5

Rotatable bonds 3

Conformational strain (MMFF94s)

Strain energy (ΔE) 11.94kcal/mol

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

Docked FF energy 91.24kcal/mol

Minimised FF energy 79.30kcal/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_Leishmania_226