FAIRMol

OHD_Leishmania_226

Pose ID 6644 Compound 984 Pose 57

DB Docking_panel_21Docking pose analysis is being read from this database.
Compound detail Protein structures Back to compounds
Molecular metrics status: done
Cached molecular metrics are available for this pose.
Metrics cached · SASA missing
T04
Pteridine reductase 1 (PTR1) Leishmania major
Ligand OHD_Leishmania_226
PDB7PXX↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak No SASA yet
Weak or marginal quality
Binding strong Geometry medium Native strong SASA missing
Strain ΔE
12.3 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.58, Jaccard 0.58, H-bond role recall 0.00
Burial
89%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.562 kcal/mol/HA) ✓ Good fit quality (FQ -4.88) ✗ Moderate strain (12.3 kcal/mol) ✗ No H-bonds detected ✗ Geometry warnings ✗ Many internal clashes (15) ✗ Excluded by docking heuristics ℹ SASA not computed
Score
-12.373
kcal/mol
LE
-0.562
kcal/mol/HA
Fit Quality
-4.88
FQ (Leeson)
HAC
22
heavy atoms
MW
295
Da
LogP
1.75
cLogP
Strain ΔE
12.3 kcal/mol
SASA buried
computing…

Interaction summary

HB 0 HY 19 PI 1 CLASH 3
Final rank56.043Score-12.373
Inter norm-0.705Intra norm0.142
Top1000noExcludedyes
Contacts11H-bonds0
Artifact reasonexcluded; geometry warning; 15 clashes; 1 protein clash
Residues
ARG17 HIS241 LEU188 LEU226 LEU229 MET233 NDP302 PHE113 TYR191 TYR194 VAL230

Protein summary

308 residues
Protein targetT04Atoms4210
Residues308Chains3
Residue summaryLEU: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

Receptor context

1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1 Excluded HETATM 0
Kept cofactors / ions
A:NDP302

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name7PXXContacts19
PoseOpen native poseHB0
IFP residues
ARG17 ASP181 GLY225 HIS241 LEU188 LEU226 LEU229 LYS198 MET233 NDP302 PHE113 PRO115 SER111 SER112 SER227 TYR191 TYR194 VAL230 ARG287
Current overlap11Native recall0.58
Jaccard0.58RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

HB · H-bonds
No hb · h-bonds detected for this pose.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
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 Current
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 Open
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

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -12.373kcal/mol
Ligand efficiency (LE) -0.5624kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -4.883
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) 12.35kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 91.91kcal/mol
Minimised FF energy 79.57kcal/mol

SASA & burial

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