FAIRMol

Z56920485

Pose ID 20238 Compound 2009 Pose 2432

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
T10
Type B ribose-5-phosphate isomerase (RpiB) Leishmania infantum
Ligand Z56920485
PDB6FXW↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising No SASA yet
Promising and worth follow-up
Binding strong Geometry medium Native mixed SASA missing
Strain ΔE
not computed
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.29, Jaccard 0.28, H-bond role recall 0.18
Burial
0%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes 100% of hydrophobic surface is solvent-exposed (17/17 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.

Interaction summary

HB 13 HY 0 PI 0 CLASH 3 ⚠ Exposure 100%
🚨Solvent-exposed hydrophobic surface — desolvation penalty likely
100% of hydrophobic surface is solvent-exposed (17/17 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.
Non-polar atoms 17 Buried (contacted) 0 Exposed 17 LogP 1.17 H-bonds 13
Exposed fragments: phenyl (3/5 atoms exposed)phenyl (6/6 atoms exposed)phenyl (6/6 atoms exposed)aliphatic chain/group (2 atoms exposed)
Final rank55.270Score-17.081
Inter norm-0.684Intra norm-0.027
Top1000noExcludedyes
Contacts6H-bonds8
Artifact reasonexcluded; geometry warning; 9 clashes; 1 protein clash
Residues
ARG116 ARG140 ARG144 HIS14 HIS141 SER46

Protein summary

155 residues
Protein targetT10Atoms4590
Residues155Chains1
Residue summaryILE:494; ARG:384; ALA:360; VAL:352; LEU:304; GLU:300; THR:280; MET:272; LYS:220; ASP:216; TYR:210; HIS:204; GLY:182; SER:176; GLN:170; ASN:140

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
Name6FXWContacts17
PoseOpen native poseHB0
IFP residues
ALA15 ARG116 ARG140 ARG144 ASN106 ASP13 CYS72 GLY73 GLY75 GLY77 HIS105 HIS14 HIS141 ILE76 LEU101 THR74 TYR49
Current overlap5Native recall0.29
Jaccard0.28RMSD-
HB strict2Strict recall0.15
HB same residue+role2HB role recall0.18
HB same residue3HB residue recall0.27

HB · H-bonds
Mode: permissive. Count shows atom-level H-bonds; unique residues in summary: 0.

PI · π–π interactions
No pi · π–π interactions detected for this pose.

HY · Hydrophobic contacts
No hy · hydrophobic contacts detected for this pose.

CLASH · Clashes

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
2446 2.890291683978016 -0.917185 -20.1423 8 13 12 0.71 0.36 - no Open
2438 3.0839703263087985 -0.943862 -18.5916 8 13 12 0.71 0.36 - no Open
2441 3.7070277878943463 -0.623577 -8.86159 8 7 6 0.35 0.27 - no Open
2442 3.7118758437388477 -0.904246 -18.7518 8 13 12 0.71 0.55 - no Open
2423 3.904036618618969 -0.967591 -20.9343 10 13 12 0.71 0.27 - no Open
2421 3.944848472402781 -0.70686 -14.2796 10 6 5 0.29 0.27 - no Open
2431 4.209766901036773 -0.942002 -19.8186 9 13 12 0.71 0.27 - no Open
2420 4.589818183953276 -0.637039 -14.1935 4 9 7 0.41 0.18 - no Open
2428 4.73730499807556 -0.64646 -16.5194 4 9 7 0.41 0.18 - yes Open
2437 4.875359265472346 -0.697963 -16.6198 10 7 6 0.35 0.27 - yes Open
2448 5.274436207489298 -0.63764 -15.3846 7 8 6 0.35 0.18 - yes Open
2430 5.392997141350672 -0.803215 -18.6888 9 15 14 0.82 0.55 - yes Open
2429 5.544428109673522 -0.700798 -17.327 10 7 6 0.35 0.27 - yes Open
2444 6.066973091019577 -0.623002 -17.3411 7 8 6 0.35 0.27 - yes Open
2422 6.167628595942921 -0.828898 -18.0539 5 17 15 0.88 0.27 - yes Open
2424 6.22983445746713 -0.695486 -17.3228 9 6 5 0.29 0.27 - yes Open
2436 6.674767110457335 -0.638688 -18.2772 7 6 5 0.29 0.18 - yes Open
2439 6.690884963608596 -0.911531 -16.2095 9 14 13 0.76 0.36 - yes Open
2433 6.738539269263031 -0.592099 -13.6945 9 7 5 0.29 0.27 - yes Open
2426 7.107613534598429 -0.840005 -18.1522 8 13 13 0.76 0.27 - yes Open
2434 7.778297763758927 -0.844133 -17.9886 5 15 13 0.76 0.27 - yes Open
2445 7.879656020927428 -0.901548 -15.9262 10 13 12 0.71 0.55 - yes Open
2418 8.377374408935781 -0.746643 -15.907 9 13 13 0.76 0.64 - yes Open
2447 9.107052777844428 -0.956368 -20.7381 8 15 14 0.82 0.45 - yes Open
2432 55.26954678377113 -0.684373 -17.0805 8 6 5 0.29 0.18 - yes Current
2440 55.869541067479254 -0.692368 -19.6051 9 7 6 0.35 0.27 - yes Open
2419 56.33183282333796 -0.870471 -17.5151 8 15 13 0.76 0.27 - yes Open
2427 56.4909486536638 -0.863327 -20.0663 7 16 14 0.82 0.18 - yes Open
2443 57.37155037452239 -0.914783 -20.204 8 14 13 0.76 0.45 - yes Open
2425 57.629710409797305 -0.84219 -14.6063 12 13 12 0.71 0.64 - yes Open
2435 58.088856534242964 -0.879137 -20.1585 6 18 14 0.82 0.27 - yes Open
2449 62.567905402707005 -0.671554 -8.36411 8 11 10 0.59 0.27 - yes Open

Molecular metrics

RDKit SASA 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.