FAIRMol

OHD_Leishmania_93

Pose ID 23017 Compound 2272 Pose 74

DB Docking_panel_21Docking pose analysis is being read from this database.
Compound detail Protein structures Back to compounds
Molecular metrics status: queued
Pose metrics recompute is queued in the background.
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
Overall: Promising but geometrically suspicious
Binding evidence: strong
Native-like contacts: strong
Ligand efficiency: weak
Geometry reliability: low
Reason: geometry warning, clashes

Interaction summary

Collapsible panels
H-bonds 4 Hydrophobic 6 π–π 1 Clashes 5 Severe clashes 1
Final rank4.0275556744616985Score-21.5826
Inter norm-1.0142Intra norm-0.0135408
Top1000noExcludedyes
Contacts13H-bonds4
Artifact reasonexcluded; geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 18.0
ResiduesA:ARG140;A:ARG144;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ASP13;B:CYS72;B:GLY73;B:ILE15;B:SER74;B:TYR49

Protein summary

302 residues
Protein targetT12Atoms4598
Residues302Chains2
Residue summaryARG:576; ILE:456; VAL:448; GLU:360; ALA:340; LEU:304; TYR:252; HIS:204; PRO:196; THR:196; GLY:182; LYS:176; ASP:168; PHE:160; MET:153; SER:121

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name6FXSContacts16
PoseOpen native poseH-bonds16
IFP residuesA:ARG140; A:ARG144; A:ASN106; A:HIS105; A:HIS141; B:ARG46; B:ASP13; B:CYS72; B:GLY73; B:GLY75; B:GLY77; B:HIS14; B:ILE15; B:ILE76; B:SER74; B:TYR49
Current overlap10Native recall0.62
Jaccard0.53RMSD-
H-bond strict2Strict recall0.17
H-bond same residue+role2Role recall0.20
H-bond same residue2Residue recall0.20

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

PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB role recallRMSDExcluded
94 2.495693734666909 -1.08779 -22.8627 4 13 10 0.62 0.10 - no Open
73 4.076282653452487 -0.978394 -20.1738 4 17 14 0.88 0.20 - no Open
90 4.879236484808541 -0.780768 -16.9499 4 12 9 0.56 0.20 - no Open
74 4.0275556744616985 -1.0142 -21.5826 4 13 10 0.62 0.20 - yes Current
48 4.177034901643368 -1.07305 -22.2278 6 14 11 0.69 0.60 - yes Open
82 4.632437865375648 -0.952663 -20.2409 5 13 10 0.62 0.10 - yes Open
65 54.110606181615644 -1.01575 -20.7112 5 16 13 0.81 0.20 - yes Open
72 54.174373081672655 -1.1327 -23.4006 5 17 14 0.88 0.40 - yes Open
69 54.21428004418817 -0.932752 -19.3232 7 17 14 0.88 0.40 - yes Open
56 54.33257806318453 -1.11182 -22.5497 5 17 14 0.88 0.40 - yes Open
95 54.38776335562764 -1.1439 -23.9592 5 15 11 0.69 0.20 - yes Open
87 54.388789150629556 -1.00676 -21.3391 3 17 14 0.88 0.10 - yes Open
76 54.428628848290366 -1.02995 -21.6987 5 15 12 0.75 0.20 - yes Open
86 54.56239407145075 -1.02932 -21.337 5 17 14 0.88 0.20 - yes Open
77 55.20663612377014 -0.896743 -18.6442 6 16 13 0.81 0.30 - yes Open
80 55.23448830003642 -0.982802 -20.9413 4 18 15 0.94 0.20 - yes Open
53 55.30941610971491 -0.999662 -20.9072 5 13 10 0.62 0.40 - yes Open
58 55.4174456261284 -0.864921 -18.4804 4 15 12 0.75 0.30 - yes Open
49 55.579914275298194 -1.00525 -21.4386 4 18 15 0.94 0.20 - yes Open
83 55.79182295279951 -0.903953 -19.121 4 15 12 0.75 0.30 - yes Open
71 56.00723542861465 -1.04791 -22.484 7 15 12 0.75 0.40 - yes Open
70 56.01808190201031 -0.953369 -20.2157 6 15 12 0.75 0.40 - yes Open
63 56.053888610860625 -1.02416 -21.7425 4 17 13 0.81 0.30 - yes Open
79 56.08505362187688 -1.20976 -25.6435 5 18 14 0.88 0.40 - yes Open
55 56.12677641027044 -1.00004 -21.0846 6 14 11 0.69 0.30 - yes Open
61 56.30868353735449 -0.954444 -20.678 5 17 14 0.88 0.20 - yes Open
60 56.32142774340407 -0.925753 -19.3852 6 17 14 0.88 0.20 - yes Open
92 56.36738207557822 -1.22739 -22.8979 7 18 15 0.94 0.50 - yes Open
62 56.407828637928255 -1.0123 -21.4295 5 17 14 0.88 0.50 - yes Open
78 56.62390056909392 -1.13421 -24.1026 4 18 14 0.88 0.40 - yes Open
50 56.65290043411182 -0.858399 -18.2735 8 17 14 0.88 0.40 - yes Open
68 56.69323005273256 -0.821081 -18.0187 4 14 11 0.69 0.20 - yes Open
64 56.715229701766354 -1.15994 -24.2493 6 15 12 0.75 0.50 - yes Open
88 56.74335723751116 -1.10759 -22.7207 4 15 12 0.75 0.20 - yes Open
91 57.214326666523526 -0.946481 -20.3152 5 15 12 0.75 0.40 - yes Open
66 57.54062732235378 -1.06195 -22.8544 7 16 13 0.81 0.60 - yes Open
54 57.892149019387034 -0.959899 -20.242 6 15 12 0.75 0.50 - yes Open
52 58.028872485503854 -0.905332 -19.0014 5 15 12 0.75 0.40 - yes Open
85 58.3040853393094 -1.32259 -27.9418 10 16 13 0.81 0.30 - yes Open
59 58.85206066724243 -1.3599 -28.884 10 15 13 0.81 0.30 - yes Open
67 61.671076221091624 -1.1541 -21.409 8 18 13 0.81 0.30 - yes Open
84 62.21291785907694 -1.07262 -22.349 8 18 13 0.81 0.30 - yes Open
89 62.26682548322765 -1.12134 -20.497 9 17 12 0.75 0.30 - yes Open
57 62.447138060541434 -1.10463 -23.2622 8 18 13 0.81 0.30 - yes Open
75 63.079854029845315 -1.11283 -23.7402 9 19 13 0.81 0.30 - yes Open
93 63.88103891672933 -1.12128 -23.6579 9 18 12 0.75 0.30 - yes Open
51 66.74126550903418 -1.20353 -23.9299 13 14 12 0.75 0.20 - yes Open
81 68.25018117372568 -1.20493 -24.4291 12 14 12 0.75 0.30 - yes Open

Molecular metrics

FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
⚠ Not yet computed
Molecular metrics have not been computed for this pose yet. This page now reads only cached values; use a background recompute when you want fresh metrics without slowing the UI.