FAIRMol

OHD_Leishmania_428

Pose ID 50004 Compound 3483 Pose 148

DB Docking_panel_21Docking pose analysis is being read from this database.
Compound detail Protein structures Back to compounds

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 (-0.768 kcal/mol/HA) ✓ Good fit quality (FQ -7.41) ✓ Good H-bonds (5 bonds) ✗ High strain energy (18.3 kcal/mol) ✗ Geometry warnings ✗ Protein contact clashes ℹ SASA not computed
Score
-23.043
kcal/mol
LE
-0.768
kcal/mol/HA
Fit Quality
-7.41
FQ (Leeson)
HAC
30
heavy atoms
MW
415
Da
LogP
8.02
cLogP
Strain ΔE
18.3 kcal/mol
SASA buried
computing…

Interaction summary

Collapsible panels
H-bonds 5 Hydrophobic 11 π–π 0 Clashes 7 Severe clashes 0
Final rank53.13297618076561Score-23.0429
Inter norm-0.745439Intra norm-0.0406015
Top1000noExcludedno
Contacts16H-bonds5
Artifact reasongeometry warning; 7 clashes; 7 protein contact clashes
ResiduesA:ARG137;A:ARG141;A:ASN103;A:HIS102;B:ALA41;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46

Protein summary

305 residues
Protein targetT21Atoms4646
Residues305Chains2
Residue summaryARG:576; ILE:532; VAL:512; GLU:420; ALA:360; PHE:240; HIS:238; LYS:220; THR:210; LEU:190; PRO:168; TYR:168; GLY:154; SER:154; ASP:144; ASN:112

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name3K7OContacts14
PoseOpen native poseH-bonds16
IFP residuesA:ARG137; A:ARG141; A:ASN103; A:HIS102; A:HIS138; B:ASP10; B:CYS69; B:GLY70; B:GLY74; B:HIS11; B:ILE73; B:PRO12; B:SER71; B:TYR46
Current overlap13Native recall0.93
Jaccard0.76RMSD-
H-bond strict3Strict recall0.25
H-bond same residue+role3Role recall0.33
H-bond same residue4Residue recall0.50

Hydrogen bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

π–π interactions
No π–π interactions detected for this pose.

Hydrophobic contacts

Clashes

All stored poses for this docking hit

PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB role recallRMSDExcluded
135 2.723690709577251 -0.554055 -19.7305 3 18 14 1.00 0.22 - no Open
149 3.3156926724045555 -0.72093 -23.8427 5 16 12 0.86 0.33 - no Open
128 3.4709815804284134 -0.504881 -16.217 3 15 13 0.93 0.22 - no Open
147 52.96536073619422 -0.756771 -26.8518 5 16 13 0.93 0.33 - no Open
129 52.969291407566324 -0.485995 -10.8 3 15 13 0.93 0.22 - no Open
153 53.0694806720288 -0.682783 -19.3525 4 16 13 0.93 0.33 - no Open
148 53.13297618076561 -0.745439 -23.0429 5 16 13 0.93 0.33 - no Current
152 53.384121172048374 -0.664742 -20.1088 5 16 13 0.93 0.33 - no Open
146 53.61866980334172 -0.752313 -21.1592 5 16 12 0.86 0.33 - no Open
151 53.66210946342816 -0.714617 -22.2187 4 18 13 0.93 0.33 - no Open
124 53.80286569386217 -0.485363 -10.7037 3 18 14 1.00 0.22 - no Open
123 53.884052445672985 -0.556778 -14.7125 3 16 14 1.00 0.22 - no Open
125 54.27258130815969 -0.53473 -11.003 3 17 14 1.00 0.22 - no Open
144 53.03931320073248 -0.616343 -21.3802 3 17 14 1.00 0.22 - yes Open
142 53.33330551170248 -0.599728 -19.5832 3 18 14 1.00 0.22 - yes Open
143 53.633119165865985 -0.583858 -21.4245 3 17 14 1.00 0.22 - yes Open
138 53.66775873553574 -0.756525 -18.1547 5 17 14 1.00 0.33 - yes Open
133 53.72421715573877 -0.487457 -18.2029 3 17 14 1.00 0.22 - yes Open
141 53.74726551870212 -0.823342 -22.9177 4 15 13 0.93 0.33 - yes Open
140 53.77885673281842 -0.800364 -19.3764 4 15 13 0.93 0.33 - yes Open
126 53.82983795109841 -0.574879 -15.1179 2 16 13 0.93 0.22 - yes Open
145 54.04495068910138 -0.660394 -18.2514 4 18 14 1.00 0.33 - yes Open
132 54.09437696878042 -0.500466 -16.4689 3 19 14 1.00 0.22 - yes Open
127 54.17937349999855 -0.611653 -13.3255 3 15 12 0.86 0.11 - yes Open
134 54.21070406680425 -0.551794 -16.9408 3 18 14 1.00 0.22 - yes Open
150 54.23412910485455 -0.598414 -19.5236 5 15 13 0.93 0.33 - yes Open
139 54.268624121131076 -0.68894 -21.44 5 16 13 0.93 0.33 - yes Open
136 54.269259053089804 -0.555194 -19.1056 3 18 14 1.00 0.22 - yes Open
131 54.61816075773559 -0.533152 -14.8241 3 18 14 1.00 0.22 - yes Open
137 55.15373332546463 -0.537802 -18.7224 3 17 14 1.00 0.22 - yes Open
130 55.28820571182198 -0.518146 -12.8053 3 17 14 1.00 0.22 - yes Open
122 55.54512261157152 -0.550639 -12.1641 3 16 14 1.00 0.22 - 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 -23.043kcal/mol
Ligand efficiency (LE) -0.7681kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.409
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 414.7Da
Lipinski: ≤ 500 Da
LogP (cLogP) 8.02
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 18.31kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 86.62kcal/mol
Minimised FF energy 68.31kcal/mol

SASA & burial (FreeSASA)

not yet run
SASA has not been computed yet for this pose. It will be calculated automatically the next time this pose is loaded if a receptor PDB path is stored.