Molecular metrics status: queued
Pose metrics recompute is queued in the background.
Metrics cached · SASA missing
3D complex viewer
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Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject
No SASA yet
Promising but geometrically suspicious
Binding strong
Geometry low
Native strong
SASA missing
Strain ΔE
49.6 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.94, Jaccard 0.79, H-bond role recall 0.50
Reason: strain 49.6 kcal/mol
strain ΔE 49.6 kcal/mol
2 protein-contact clashes
58% of hydrophobic surface appears solvent-exposed (15/26 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Interaction summary
HB 16
HY 13
PI 2
CLASH 2
⚠ Exposure 57%
Interaction summary
HB 16
HY 13
PI 2
CLASH 2
⚠ Exposure 57%
Partial hydrophobic solvent exposure
58% of hydrophobic surface appears solvent-exposed (15/26 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 26
Buried (contacted) 11
Exposed 15
LogP 4.95
H-bonds 16
Exposed fragments:
phenyl (6/6 atoms exposed)phenyl (6/6 atoms exposed)aliphatic chain/group (3 atoms exposed)
| Final rank | 7.718 | Score | -24.084 |
|---|---|---|---|
| Inter norm | -0.846 | Intra norm | 0.158 |
| Top1000 | no | Excluded | no |
| Contacts | 18 | H-bonds | 10 |
| Artifact reason | geometry warning; 13 clashes; 12 protein contact clashes; high strain Δ 49.6 | ||
| Residues |
ARG140
ARG144
ASN106
HIS105
HIS141
MET101
TYR97
ARG116
ARG46
ASP13
CYS72
GLY73
GLY77
HIS14
ILE15
ILE76
SER74
TYR49
| ||
Protein summary
302 residues
| Protein target | T12 | Atoms | 4598 |
|---|---|---|---|
| Residues | 302 | Chains | 2 |
| Residue summary | ARG: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 | ||
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:CSD72
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
| Name | 6FXS | Contacts | 16 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG140
ARG144
ASN106
HIS105
HIS141
ARG46
ASP13
CYS72
GLY73
GLY75
GLY77
HIS14
ILE15
ILE76
SER74
TYR49
| ||
| Current overlap | 15 | Native recall | 0.94 |
| Jaccard | 0.79 | RMSD | - |
| HB strict | 6 | Strict recall | 0.50 |
| HB same residue+role | 5 | HB role recall | 0.50 |
| HB same residue | 7 | HB residue recall | 0.70 |
HB · H-bonds
Mode: permissive. Count shows atom-level H-bonds; unique residues in summary: 0.
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
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 474 | 6.692981367056572 | -0.688902 | -24.732 | 7 | 23 | 0 | 0.00 | 0.00 | - | no | Open |
| 609 | 6.788500127463681 | -0.717641 | -25.7174 | 3 | 18 | 0 | 0.00 | 0.00 | - | no | Open |
| 2141 | 7.717888942869646 | -0.845706 | -24.0837 | 10 | 18 | 15 | 0.94 | 0.50 | - | no | Current |
| 2140 | 7.223771196455342 | -0.690977 | -22.1147 | 9 | 19 | 16 | 1.00 | 0.40 | - | yes | Open |
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.