Docking pose detail

Molecular metrics status: queued

Pose metrics recompute is queued in the background.

Metrics cached · SASA missing

T21

Type B ribose-5-phosphate isomerase (RpiB) Trypanosoma cruzi

Ligand NMT-TY0411

PDB3K7O↗

3D complex viewer

Strict H-bonds Permissive H-bonds

Viewer legend

Protein receptor

Pocket residues

Cofactor context

Docked ligand

Overall assessment

Weak No SASA yet

Weak or marginal quality

Binding strong Geometry high Native strong SASA missing

Strain ΔE

27.1 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.93, Jaccard 0.81, H-bond role recall 0.56

Burial

100%

Reason: no major geometry red flags detected

1 protein-contact clashes

Interaction summary

HB 16 HY 5 PI 2 CLASH 1

Final rank	5.169	Score	-24.062
Inter norm	-1.184	Intra norm	-0.019
Top1000	no	Excluded	yes
Contacts	15	H-bonds	11
Artifact reason	excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 27.1
Residues	ARG137 ARG141 ASN103 HIS102 HIS138 ARG113 CYS69 GLY70 GLY72 GLY74 HIS11 ILE73 PRO12 SER71 TYR46

Protein summary

305 residues

Protein target	T21	Atoms	4646
Residues	305	Chains	2
Residue summary	ARG:576; ILE:532; VAL:512; GLU:420; ALA:360; PHE:240; HIS:238; LYS:220; THR:210; LEU:190; PRO:168; TYR:168; GLY:154; SER:154; ASP:144; ASN:112

Native ligand reference

★ reference

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

Name	3K7O	Contacts	14
Pose	Open native pose	HB	0
IFP residues	ARG137 ARG141 ASN103 HIS102 HIS138 ASP10 CYS69 GLY70 GLY74 HIS11 ILE73 PRO12 SER71 TYR46
Current overlap	13	Native recall	0.93
Jaccard	0.81	RMSD	-
HB strict	6	Strict recall	0.50
HB same residue+role	5	HB role recall	0.56
HB same residue	5	HB residue recall	0.62

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
1105	1.8015874941263035	-1.22106	-23.8238	6	18	0	0.00	0.00	-	no	Open
2831	2.5139021948811577	-1.42069	-28.4485	11	14	0	0.00	0.00	-	no	Open
2833	2.7791407295584194	-1.17948	-23.9444	8	15	0	0.00	0.00	-	no	Open
1104	2.8381851261886735	-1.20093	-22.9423	10	16	0	0.00	0.00	-	no	Open
746	2.868570517146959	-1.21841	-24.7196	10	16	0	0.00	0.00	-	no	Open
2204	3.0541287092040164	-1.39656	-27.4507	9	15	0	0.00	0.00	-	no	Open
2832	3.1395205386738922	-1.07893	-21.965	7	16	0	0.00	0.00	-	no	Open
2834	3.4036078106990635	-1.42934	-28.6624	13	16	0	0.00	0.00	-	no	Open
1325	3.4497104562140786	-1.12493	-21.7001	13	16	14	1.00	0.78	-	no	Open
2967	3.7286585480073686	-1.61668	-32.5631	12	16	0	0.00	0.00	-	no	Open
1620	4.125792971760725	-0.968003	-19.9316	3	10	0	0.00	0.00	-	no	Open
747	3.956035189097958	-1.23041	-24.2745	10	16	0	0.00	0.00	-	yes	Open
1619	4.047711587760167	-0.846947	-17.2118	5	10	0	0.00	0.00	-	yes	Open
1322	4.371389475374939	-1.15147	-24.1277	10	17	14	1.00	0.33	-	yes	Open
745	4.523362317522636	-1.22705	-23.2376	12	18	0	0.00	0.00	-	yes	Open
748	4.809200614036901	-1.21732	-23.7106	7	18	0	0.00	0.00	-	yes	Open
1324	5.169339532707856	-1.18436	-24.0621	11	15	13	0.93	0.56	-	yes	Current
1323	6.177057243412305	-1.09512	-22.0049	7	13	12	0.86	0.33	-	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.