Protein profile

KP13_09130

putative ATP-binding protein

Genome: KpKP13

Gene: ANJ86638.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GQJ1

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Amino acids 153

Annotations 4

Features 10

PDB binders 2

Druggability 0.309

Overview

Basic information about this protein and its source genome.

Accession: KP13_09130
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: ANJ86638.1
Status: annotated
Amino acids: 153
Structure source: AlphaFold + ColabFold

GO:0002949 The attachment of a carbonyl group and a threonine to the amino group of the adenine residue immediately 3' of the anticodon, in tRNAs that decode ANN codons (where N is any base). GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0046872 Binding to a metal ion.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 89.474
DEG E-value: 2.71e-102
Localization: Cytoplasmic
ColabFold pLDDT: 94.18

Selected Druggability evidence

AlphaFold / UniProt model

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket 0.309

Structure A0A0H3GQJ1

Pocket Pocket 4

P2Rank 0.314

Structure A0A0H3GQJ1

Pocket Pocket 1

ColabFold model

FPocket 0.23 · Pocket 8

P2Rank 0.363 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 182 / 4744 genomes with a hit

Normalized 0.038

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

GO:0002949 The attachment of a carbonyl group and a threonine to the amino group of the adenine residue immediately 3' of the anticodon, in tRNAs that decode ANN codons (where N is any base).
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0046872 Binding to a metal ion.

Sequence Features

Domain/signature hits from InterPro and related databases.

10 records

Show feature table

Start	End	DB	Term	Name
8	140	NCBIfam	TIGR00150	tRNA (adenosine(37)-N6)-threonylcarbamoyltransferase complex ATPase subunit type 1 TsaE
8	140	InterPro	IPR003442	tRNA threonylcarbamoyl adenosine modification protein TsaE
29	149	SUPERFAMILY	SSF52540	P-loop containing nucleoside triphosphate hydrolases
29	149	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
9	133	Pfam	PF02367	Threonylcarbamoyl adenosine biosynthesis protein TsaE
9	133	InterPro	IPR003442	tRNA threonylcarbamoyl adenosine modification protein TsaE
3	153	Gene3D	G3DSA:3.40.50.300	-
3	153	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
8	138	PANTHER	PTHR33540	TRNA THREONYLCARBAMOYLADENOSINE BIOSYNTHESIS PROTEIN TSAE
2	153	FunFam	G3DSA:3.40.50.300:FF:000406	tRNA (N6-adenosine(37)-N6)-threonylcarbamoyltransferase complex ATPase TsaE

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

Loading 3D structure...

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Structural evidence

0 + 2

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3GQJ1	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_09130	ColabFold	—	—	full sequence	—	Loaded

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
4				0.309

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				4.16	0.169

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
8				0.23

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				4.88	0.219

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

56 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
AE3	6N9A	Q9X1W7	134.2 Da LogP 0.03 TPSA 38.7	✓ Ro5	✓ Clean	`CCOCCOCCO`
KG4	6N9A	Q9X1W7	391.2 Da LogP -1.16 TPSA 212.4	1 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
08D	P0AF67	—	253.3 Da LogP 1.37 TPSA 98.2	✓ Ro5	✓ Clean	`Cc1cc(no1)NS(=O)(=O)c2ccc(cc2)N`
4AX	P0AF67	—	102.1 Da LogP -1.62 TPSA 64.3	✓ Ro5	✓ Clean	`C1[C@H](C(=O)NO1)N`
FOM	P0AF67	—	183.1 Da LogP -0.60 TPSA 98.1	✓ Ro5	✓ Clean	`C(CN(C=O)O)CP(=O)(O)O`
SCM	P0AF67	—	332.4 Da LogP -2.93 TPSA 129.5	✓ Ro5	✓ Clean	`C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@…`

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC245256945	1.000	332.4 Da LogP -2.93 TPSA 129.5	✓ Ro5	✓ Clean	`CN[C@H]1[C@@H](O)[C@@H](NC)[C@@H](O)[C@H]2O[C@H…`
ZINC245256946	1.000	332.4 Da LogP -2.93 TPSA 129.5	✓ Ro5	✓ Clean	`CN[C@@H]1[C@@H]2O[C@]3(O)C(=O)C[C@H](C)O[C@@H]3…`
ZINC245256947	1.000	332.4 Da LogP -2.93 TPSA 129.5	✓ Ro5	✓ Clean	`CN[C@@H]1[C@@H]2O[C@]3(O)C(=O)C[C@H](C)O[C@@H]3…`
ZINC245256948	1.000	332.4 Da LogP -2.93 TPSA 129.5	✓ Ro5	✓ Clean	`CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@H]…`
ZINC5273778	1.000	332.4 Da LogP -2.93 TPSA 129.5	✓ Ro5	✓ Clean	`CN[C@@H]1[C@@H](O)[C@@H]2O[C@H]3O[C@@H](C)CC(=O…`
ZINC53006806	1.000	332.4 Da LogP -2.93 TPSA 129.5	✓ Ro5	✓ Clean	`CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H…`
ZINC5650743	1.000	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCO`
ZINC57406608	1.000	332.4 Da LogP -2.93 TPSA 129.5	✓ Ro5	✓ Clean	`CN[C@H]1[C@@H](O)[C@@H](NC)[C@@H](O)[C@H]2O[C@@…`
ZINC57406609	1.000	332.4 Da LogP -2.93 TPSA 129.5	✓ Ro5	✓ Clean	`CN[C@H]1[C@@H](O)[C@@H](NC)[C@@H](O)[C@H]2O[C@@…`
ZINC57406610	1.000	332.4 Da LogP -2.93 TPSA 129.5	✓ Ro5	✓ Clean	`CN[C@H]1[C@@H](O)[C@@H](NC)[C@@H](O)[C@H]2O[C@@…`
ZINC57406611	1.000	332.4 Da LogP -2.93 TPSA 129.5	✓ Ro5	✓ Clean	`CN[C@H]1[C@@H](O)[C@@H](NC)[C@@H](O)[C@H]2O[C@@…`
ZINC6403917	1.000	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
ZINC71789713	1.000	332.4 Da LogP -2.93 TPSA 129.5	✓ Ro5	✓ Clean	`CN[C@@H]1[C@H](O)[C@H]2O[C@@H]3O[C@@H](C)CC(=O)…`
ZINC71789714	1.000	332.4 Da LogP -2.93 TPSA 129.5	✓ Ro5	✓ Clean	`CN[C@@H]1[C@H](O)[C@H]2O[C@H]3O[C@@H](C)CC(=O)[…`
ZINC71789715	1.000	332.4 Da LogP -2.93 TPSA 129.5	✓ Ro5	✓ Clean	`CN[C@@H]1[C@H](O)[C@H]2O[C@@H]3O[C@@H](C)CC(=O)…`
ZINC71789716	1.000	332.4 Da LogP -2.93 TPSA 129.5	✓ Ro5	✓ Clean	`CN[C@@H]1[C@H](O)[C@H]2O[C@H]3O[C@@H](C)CC(=O)[…`
ZINC89763	1.000	253.3 Da LogP 1.37 TPSA 98.2	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1`
ZINC77270915	0.889	408.5 Da LogP 2.17 TPSA 144.4	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(N)cc3)cc2…`
ZINC31475423	0.828	434.3 Da LogP -2.99 TPSA 238.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)(O)OC(=O)…`
ZINC12360002	0.789	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12360703	0.789	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12503599	0.789	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC16546165	0.789	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(…`
ZINC31977053	0.789	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC4806433	0.789	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC53683898	0.789	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.789	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC8586020	0.789	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.789	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=O…`
ZINC8586022	0.789	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC31516918	0.787	446.4 Da LogP -1.33 TPSA 218.2	1 viol.	✓ Clean	`CC(C)[C@H](N)C(=O)O[P@](=O)(O)OC[C@H]1O[C@@H](n…`
ZINC13518964	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC1571045	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC1842158	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC2046931	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2126310	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201891	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3201893	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3860156	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O…`
ZINC4806442	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC8613167	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC90951	0.771	252.3 Da LogP 2.09 TPSA 72.2	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1`
ZINC4096224	0.768	346.2 Da LogP -1.90 TPSA 191.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](N)(=O)O)[C@@…`
ZINC31539924	0.766	494.4 Da LogP -0.74 TPSA 218.2	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OC(=O…`
ZINC141161066	0.763	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC141163786	0.763	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC4228246	0.763	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OS(=O…`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.