Molecular metrics status: missing
Molecular metrics have not been computed yet for this pose.
No cached metrics
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Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising
Metrics pending
Promising and worth follow-up
Binding strong
Geometry high
Native strong
SASA pending
Strain ΔE
not computed
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.62, Jaccard 0.50, H-bond role recall 0.00
Reason: no major geometry red flags detected
1 protein-contact clashes
64% of hydrophobic surface is solvent-exposed (7/11 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 6
HY 3
PI 0
CLASH 1
⚠ Exposure 63%
Interaction summary
HB 6
HY 3
PI 0
CLASH 1
⚠ Exposure 63%
HB · H-bonds
Mode: strict. 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
CLASH · Clashes
Solvent-exposed hydrophobic surface — desolvation penalty likely
64% of hydrophobic surface is solvent-exposed (7/11 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 11
Buried (contacted) 4
Exposed 7
LogP -1.59
H-bonds 6
Exposed fragments:
pyrrolyl (4/5 atoms exposed)pyrrolyl (2/5 atoms exposed)aliphatic chain/group (1 atom exposed)
| Final rank | 4.193 | Score | -18.153 |
|---|---|---|---|
| Inter norm | -0.990 | Intra norm | 0.034 |
| Top1000 | no | Excluded | yes |
| Contacts | 7 | H-bonds | 6 |
| Artifact reason | excluded; geometry warning; 3 clashes; 4 protein clashes | ||
| Residues |
ASN402
LEU399
LYS407
LYS410
PHE396
PRO398
THR397
| ||
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
| Name | 9IFH | Contacts | 8 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ASN402
GLU467
LEU399
PHE396
PRO398
SER394
SER470
THR397
| ||
| Current overlap | 5 | Native recall | 0.62 |
| Jaccard | 0.50 | RMSD | - |
| HB strict | 0 | Strict recall | 0.00 |
| HB same residue+role | 0 | HB role recall | 0.00 |
| HB same residue | 0 | HB residue recall | 0.00 |
Protein summary
492 residues
| Protein target | T20 | Atoms | 7539 |
|---|---|---|---|
| Residues | 492 | Chains | 1 |
| Residue summary | VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:264; MET:221 | ||
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:FAD501
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 24 | 4.192610499632613 | -0.98955 | -18.1533 | 6 | 7 | 5 | 0.62 | 0.00 | - | yes | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
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.