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 Z44831334

PDB3K7O↗

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 high Native strong SASA missing

Strain ΔE

not computed

Protein clashes

Internal clashes

Native overlap

contact recall 0.93, Jaccard 0.72, H-bond role recall 0.33

Burial

61%

Reason: no major geometry red flags detected

2 protein-contact clashes 38% of hydrophobic surface appears solvent-exposed (8/21 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

Interaction summary

HB 11 HY 10 PI 3 CLASH 2 ⚠ Exposure 38%

⚠️Partial hydrophobic solvent exposure

38% of hydrophobic surface appears solvent-exposed (8/21 atoms). Partial exposure is common but may limit selectivity and membrane permeability.

Non-polar atoms 21 Buried (contacted) 13 Exposed 8 LogP 3.88 H-bonds 11

Exposed fragments: phenyl (6/6 atoms exposed)aliphatic chain/group (2 atoms exposed)

Final rank	57.506	Score	-27.405
Inter norm	-0.885	Intra norm	-0.094
Top1000	no	Excluded	yes
Contacts	17	H-bonds	7
Artifact reason	excluded; hard geometry fail; 1 severe clash; 2 protein clashes
Residues	ARG137 ARG140 ARG141 ASN103 HIS102 ARG113 ASP10 CYS69 GLY70 GLY72 GLY74 HIS11 ILE73 PRO12 SER43 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	0.72	RMSD	-
HB strict	3	Strict recall	0.25
HB same residue+role	3	HB role recall	0.33
HB same residue	3	HB residue recall	0.38

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
2215	2.8420760199224073	-0.760504	-15.4986	2	16	0	0.00	0.00	-	no	Open
2205	3.603989843561406	-0.831371	-18.2361	2	18	0	0.00	0.00	-	no	Open
2636	3.6075712296616254	-0.739137	-21.3301	8	15	12	0.86	0.44	-	no	Open
2633	3.9750632131552592	-0.818478	-31.005	7	16	13	0.93	0.44	-	no	Open
2208	3.98430325943987	-0.841411	-17.9805	4	17	0	0.00	0.00	-	no	Open
2628	4.198220238758889	-0.795082	-20.006	6	15	12	0.86	0.33	-	no	Open
2224	4.686082704464804	-0.846425	-14.6678	3	16	0	0.00	0.00	-	no	Open
2220	4.806144689700116	-0.779738	-22.1421	3	17	0	0.00	0.00	-	no	Open
2211	6.1898841863931295	-0.86486	-25.258	6	13	0	0.00	0.00	-	no	Open
2644	7.120688266616026	-0.858835	-21.1225	8	17	12	0.86	0.56	-	no	Open
2212	8.187928842844995	-0.951939	-21.2275	6	17	0	0.00	0.00	-	no	Open
2640	5.42907528469023	-0.840491	-20.4774	8	15	13	0.93	0.56	-	yes	Open
2635	5.800435586605617	-0.766157	-19.9326	8	15	13	0.93	0.33	-	yes	Open
2637	5.853010117310216	-0.941937	-27.7933	8	17	13	0.93	0.44	-	yes	Open
2643	5.857052525802942	-0.897318	-19.9553	7	14	13	0.93	0.56	-	yes	Open
2218	6.343602544776314	-0.868589	-18.6763	5	18	0	0.00	0.00	-	yes	Open
2219	6.396972241251673	-0.655197	-13.8978	2	15	0	0.00	0.00	-	yes	Open
2216	6.432108640395076	-0.825703	-22.2556	6	12	0	0.00	0.00	-	yes	Open
2627	6.453489557660034	-0.816588	-19.646	10	17	14	1.00	0.56	-	yes	Open
2629	6.5040786942119055	-0.878409	-23.3572	10	19	13	0.93	0.44	-	yes	Open
2221	6.517122372628776	-0.768944	-17.3752	4	17	0	0.00	0.00	-	yes	Open
2222	6.577434435744938	-0.863971	-21.5972	7	12	0	0.00	0.00	-	yes	Open
2209	6.892493014729566	-0.807251	-27.3295	6	16	0	0.00	0.00	-	yes	Open
2213	7.2746673509601045	-0.814381	-22.3067	5	16	0	0.00	0.00	-	yes	Open
2641	7.833461397851984	-0.708611	-22.2094	5	12	10	0.71	0.11	-	yes	Open
2631	7.8908536868683115	-0.892926	-26.2345	8	17	13	0.93	0.44	-	yes	Open
2638	7.894607274645582	-0.936383	-20.0385	8	17	13	0.93	0.33	-	yes	Open
2207	7.997439264082834	-0.781499	-20.2913	4	18	0	0.00	0.00	-	yes	Open
2645	8.485063022732595	-0.950247	-23.3779	10	16	13	0.93	0.56	-	yes	Open
2632	8.672486706075277	-0.886665	-27.2765	9	16	12	0.86	0.44	-	yes	Open
2626	56.072855121196994	-0.910683	-19.4698	6	17	13	0.93	0.33	-	yes	Open
2217	56.183306551074	-0.762018	-15.7967	6	12	0	0.00	0.00	-	yes	Open
2223	57.10978319154888	-0.696682	-19.213	5	14	0	0.00	0.00	-	yes	Open
2630	57.506486355672315	-0.884846	-27.4053	7	17	13	0.93	0.33	-	yes	Current
2634	57.51563631755987	-0.786883	-17.4125	9	17	12	0.86	0.44	-	yes	Open
2206	57.766475771166185	-0.798855	-20.451	7	18	0	0.00	0.00	-	yes	Open
2214	58.449456242102244	-0.92822	-15.971	6	15	0	0.00	0.00	-	yes	Open
2210	58.76435211557411	-0.890428	-26.9472	6	15	0	0.00	0.00	-	yes	Open
2642	59.234528554973814	-0.923668	-21.7039	7	17	13	0.93	0.33	-	yes	Open
2639	60.87802070570886	-0.667861	-17.9069	7	14	11	0.79	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.