FAIRMol

Z49604116

Pose ID 7552 Compound 283 Pose 965

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 Z49604116
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 mixed SASA missing
Strain ΔE
36.5 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.42, Jaccard 0.40, H-bond role recall 0.00
Burial
77%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.604 kcal/mol/HA) ✓ Good fit quality (FQ -5.70) ✗ Very high strain energy (36.5 kcal/mol) ✗ No H-bonds detected ✗ Geometry warnings ✗ Internal clashes (9) ✗ Excluded by docking heuristics ℹ SASA not computed
Score
-16.901
kcal/mol
LE
-0.604
kcal/mol/HA
Fit Quality
-5.70
FQ (Leeson)
HAC
28
heavy atoms
MW
407
Da
LogP
2.17
cLogP
Strain ΔE
36.5 kcal/mol
SASA buried
computing…

Interaction summary

HB 0 HY 13 PI 3 CLASH 1
Final rank7.809Score-16.901
Inter norm-0.324Intra norm-0.280
Top1000noExcludedyes
Contacts9H-bonds0
Artifact reasonexcluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 37.6
Residues
ASP232 HIS241 LEU188 LEU226 LEU229 MET233 PHE113 TYR191 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 overlap8Native recall0.42
Jaccard0.40RMSD-
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
989 3.7026146676839202 -0.847015 -20.9707 8 13 0 0.00 0.00 - no Open
2471 5.356300865916946 -0.946596 -19.4906 5 19 0 0.00 0.00 - no Open
2477 5.424535775169938 -0.75486 -20.3871 6 19 0 0.00 0.00 - no Open
2470 5.480628229756417 -0.796142 -19.2132 6 14 0 0.00 0.00 - no Open
966 5.741868723057045 -0.671456 -22.2646 2 12 12 0.63 0.20 - no Open
992 8.250680108043879 -0.724373 -22.4328 4 15 0 0.00 0.00 - no Open
2474 4.765970443518974 -0.719083 -23.5779 9 15 0 0.00 0.00 - yes Open
964 6.208741223113114 -0.829208 -24.5552 2 12 11 0.58 0.20 - yes Open
2475 6.8501345162847675 -0.796954 -19.8135 5 15 0 0.00 0.00 - yes Open
965 7.808679323785041 -0.324046 -16.9009 0 9 8 0.42 0.00 - yes Current
987 7.9337257545555 -1.16732 -26.0463 8 16 0 0.00 0.00 - yes Open
2476 8.042282007680157 -0.692223 -20.38 7 16 0 0.00 0.00 - yes Open
999 8.48815336331865 -1.07128 -30.6948 10 16 0 0.00 0.00 - yes Open
997 9.283113985438447 -1.08037 -32.6614 8 16 0 0.00 0.00 - yes Open
2472 9.365195563766376 -0.645254 -17.7185 5 16 0 0.00 0.00 - yes Open
2473 9.502470234778503 -0.702144 -17.6104 7 15 0 0.00 0.00 - yes Open
962 9.786986742731663 -0.7954 -22.5432 5 14 12 0.63 0.40 - yes Open
961 9.813830918028195 -0.52745 -17.8168 8 12 11 0.58 0.40 - yes Open
963 10.841676721380608 -0.545951 -18.8723 9 9 9 0.47 0.20 - yes Open
991 12.355933974482328 -0.932378 -27.2209 8 15 0 0.00 0.00 - yes Open
993 12.981250816214166 -1.25157 -37.0671 11 18 0 0.00 0.00 - yes Open
988 14.819619846229365 -1.15094 -27.0703 6 20 0 0.00 0.00 - yes Open
995 15.210244163474998 -1.18316 -32.2939 12 15 0 0.00 0.00 - yes Open
990 16.438541935752454 -0.797478 -18.0912 9 20 0 0.00 0.00 - yes Open
994 17.216575200845806 -1.09531 -21.7016 9 19 0 0.00 0.00 - yes Open
998 17.94707806486477 -0.937324 -25.5489 9 19 0 0.00 0.00 - yes Open
986 18.348764863018 -1.00494 -25.4863 8 21 0 0.00 0.00 - yes Open
996 19.499999369602268 -0.984137 -24.8242 9 21 0 0.00 0.00 - 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 -16.901kcal/mol
Ligand efficiency (LE) -0.6036kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.698
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 407.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.17
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 36.51kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 30.12kcal/mol
Minimised FF energy -6.39kcal/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.