Docking pose detail

Molecular metrics status: missing

Molecular metrics have not been computed yet for this pose.

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T01

Human DHFR Human

Ligand OHD_MAC_70

PDB5SD8↗

3D complex viewer

Strict H-bonds Permissive H-bonds

Viewer legend

Protein receptor

Pocket residues

Cofactor context

Docked ligand

Overall assessment

Weak Metrics pending

Promising but geometrically suspicious

Binding strong Geometry low Native strong SASA pending

Strain ΔE

49.8 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.62, Jaccard 0.52, H-bond role recall 0.40

Burial

86%

Reason: 1 severe internal clashes, 7 internal clashes, strain 49.8 kcal/mol

strain ΔE 49.8 kcal/mol 1 severe internal clashes 7 protein-contact clashes 7 intramolecular clashes

Interaction summary

HB 6 HY 24 PI 4 CLASH 7 Severe 1

Final rank	6.898	Score	-26.521
Inter norm	-0.810	Intra norm	0.073
Top1000	no	Excluded	yes
Contacts	17	H-bonds	6
Artifact reason	excluded; geometry warning; 18 clashes; 4 protein clashes; high strain Δ 49.8
Residues	ALA10 ARG29 ASN65 GLU31 ILE8 LEU23 LEU28 NAP201 PHE32 PHE35 PRO27 PRO62 THR57 TRP25 TYR122 VAL116 VAL9

Protein summary

200 residues

Protein target	T01	Atoms	3128
Residues	200	Chains	2
Residue summary	LYS:374; LEU:361; GLU:240; VAL:224; ARG:192; PHE:180; ILE:171; PRO:168; ASN:140; SER:132; TYR:126; GLN:119; ASP:108; MET:102; THR:98; GLY:91

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:NAP201

Native ligand reference

★ reference

Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.

Name	5SD8	Contacts	21
Pose	Open native pose	HB	0
IFP residues	ALA10 ASN65 ASP22 GLN36 GLU31 GLY117 GLY21 ILE61 ILE8 LEU23 LEU68 NAP201 PHE32 PHE35 PRO62 SER60 THR137 THR57 TYR122 VAL116 VAL9
Current overlap	13	Native recall	0.62
Jaccard	0.52	RMSD	-
HB strict	1	Strict recall	0.20
HB same residue+role	2	HB role recall	0.40
HB same residue	2	HB residue recall	0.40

HB · H-bonds

Mode: strict. 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
453	6.897806804014593	-0.809735	-26.5214	6	17	13	0.62	0.40	-	yes	Current

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.

⚠ Not yet computed

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