Protein profile

KP13_04823

Yersiniabactin biosynthesis thioesterase

Genome: KpKP13

Gene: AHE43790.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GV22

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Amino acids 262

Annotations 2

Features 9

PDB binders 1

Druggability 0.992

Overview

Basic information about this protein and its source genome.

Accession: KP13_04823
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE43790.1
Status: annotated
Amino acids: 262
Structure source: AlphaFold + ColabFold

GO:0009058 A cellular process consisting of the biochemical pathways by which a living organism synthesizes chemical substances. This typically represents the energy-requiring part of metabolism in which simpler substances are transformed into more complex ones. GO:0008610 The chemical reactions and pathways resulting in the formation of lipids, compounds soluble in an organic solvent but not, or sparingly, in an aqueous solvent.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 27.5
Human E-value: 4.28e-10
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 44.033
DEG E-value: 1.6e-58
Localization: Cytoplasmic
ColabFold pLDDT: 94.15

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 0.992

Structure A0A0H3GV22

Pocket Pocket 1

P2Rank 0.926

Structure A0A0H3GV22

Pocket Pocket 1

ColabFold model

FPocket 0.975 · Pocket 1

P2Rank 0.908 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 4 / 4744 genomes with a hit

Normalized 0.001

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0009058 A cellular process consisting of the biochemical pathways by which a living organism synthesizes chemical substances. This typically represents the energy-requiring part of metabolism in which simpler substances are transformed into more complex ones.
GO:0008610 The chemical reactions and pathways resulting in the formation of lipids, compounds soluble in an organic solvent but not, or sparingly, in an aqueous solvent.

Sequence Features

Domain/signature hits from InterPro and related databases.

9 records

Show feature table

Start	End	DB	Term	Name
12	243	PANTHER	PTHR11487	THIOESTERASE
12	243	InterPro	IPR012223	Thioesterase type II, NRPS/PKS/S-FAS
15	245	Pfam	PF00975	Thioesterase domain
15	245	InterPro	IPR001031	Thioesterase
5	241	SUPERFAMILY	SSF53474	alpha/beta-Hydrolases
5	241	InterPro	IPR029058	Alpha/Beta hydrolase fold
6	239	Gene3D	G3DSA:3.40.50.1820	alpha/beta hydrolase
6	239	InterPro	IPR029058	Alpha/Beta hydrolase fold
3	239	FunFam	G3DSA:3.40.50.1820:FF:000169	Yersiniabactin biosynthesis thioesterase YbtT

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_A0A0H3GV22	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_04823	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
1				0.992
17				0.599

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	Score	Probability
1	23.93	0.894
2	11.33	0.606
3	1.73	0.031
4	1.61	0.026

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
1				0.975

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				21.01	0.864
2				1.62	0.026

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.

38 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
E9H	6FVJ	P9WQD5	322.4 Da LogP 5.58 TPSA 66.8	1 viol.	✓ Clean	`CCCCCCCCCCCCCCCCOP(=O)(O)O`

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).

No ChEMBL hits found through similar proteins.

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
ZINC1673633	1.000	266.3 Da LogP 4.02 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCOP(=O)(O)O`
ZINC1849859	1.000	238.3 Da LogP 3.24 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCOP(=O)(O)O`
ZINC2038200	1.000	210.2 Da LogP 2.46 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCOP(=O)(O)O`
ZINC2522710	0.708	238.3 Da LogP 3.50 TPSA 55.8	✓ Ro5	✓ Clean	`CCCCCOP(=O)(O)OCCCCC`
ZINC44630076	0.615	284.4 Da LogP 3.54 TPSA 66.8	✓ Ro5	✓ Clean	`O=P(O)(O)OCCCCCCCCCCCS`
ZINC2545285	0.607	210.2 Da LogP 2.31 TPSA 66.8	✓ Ro5	✓ Clean	`CC(C)CCCCCOP(=O)(O)O`
ZINC1577196	0.600	210.2 Da LogP 2.72 TPSA 55.8	✓ Ro5	✓ Clean	`CCCCOP(=O)(O)OCCCC`
ZINC59303553	0.594	396.5 Da LogP 4.95 TPSA 96.2	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCCOC[C@H](O)COP(=O)(O)O`
ZINC59303559	0.594	396.5 Da LogP 4.95 TPSA 96.2	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCCOC[C@@H](O)COP(=O)(O)O`
ZINC4952299	0.593	238.3 Da LogP 3.76 TPSA 44.8	✓ Ro5	✓ Clean	`CCCCCCOP(=O)(OCC)OCC`
ZINC113027531	0.581	310.4 Da LogP 3.58 TPSA 55.8	✓ Ro5	✓ Clean	`CCCCCCCCCO[P@](=O)(O)OCC[N+](C)(C)C`
ZINC217410460	0.581	338.4 Da LogP 4.36 TPSA 55.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCO[P@@](=O)(O)OCC[N+](C)(C)C`
ZINC3649862	0.581	296.4 Da LogP 3.19 TPSA 55.8	✓ Ro5	✓ Clean	`CCCCCCCCO[P@](=O)(O)OCC[N+](C)(C)C`
ZINC43562168	0.581	352.5 Da LogP 4.75 TPSA 55.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO[P@@](=O)(O)OCC[N+](C)(C)C`
ZINC58660415	0.581	324.4 Da LogP 3.97 TPSA 55.8	✓ Ro5	✓ Clean	`CCCCCCCCCCO[P@@](=O)(O)OCC[N+](C)(C)C`
ZINC1737261	0.577	237.3 Da LogP 3.47 TPSA 61.5	✓ Ro5	✓ Clean	`CCCCCOP(N)(=O)OCCCCC`
ZINC139175830	0.576	379.5 Da LogP 4.69 TPSA 95.9	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)O`
ZINC1583715	0.533	232.3 Da LogP 2.32 TPSA 32.3	✓ Ro5	✓ Clean	`CCCCCCOP(=O)(N1CC1)N1CC1`
ZINC1681795	0.533	260.3 Da LogP 3.10 TPSA 32.3	✓ Ro5	✓ Clean	`CCCCCCCCOP(=O)(N1CC1)N1CC1`
ZINC5158188	0.531	322.3 Da LogP 3.34 TPSA 93.1	✓ Ro5	✓ Clean	`C=C(C)C(=O)OCCCCCCCCCCOP(=O)(O)O`
ZINC1586777	0.520	266.3 Da LogP 4.54 TPSA 44.8	✓ Ro5	✓ Clean	`CCCCOP(=O)(OCCCC)OCCCC`
ZINC1718616	0.519	201.3 Da LogP 3.22 TPSA 52.3	✓ Ro5	✓ Clean	`CCCCCCCCCCOC(N)=O`
ZINC1865453	0.519	229.4 Da LogP 4.00 TPSA 52.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCOC(N)=O`
ZINC4833922	0.517	366.2 Da LogP 3.18 TPSA 130.4	✓ Ro5	✓ Clean	`CCCCO[P@](=O)(O)CP(=O)(O)C[P@@](=O)(O)OCCCC`
ZINC102192623	0.500	367.5 Da LogP 3.88 TPSA 113.0	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC[C@@H](O)[C@@H](N)COP(=O)(O)O`
ZINC1600124	0.500	222.3 Da LogP 3.30 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCCP(=O)(O)O`
ZINC1600143	0.500	250.3 Da LogP 4.09 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCP(=O)(O)O`
ZINC16052649	0.500	419.4 Da LogP 4.87 TPSA 115.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[P+](C)(C)CC(P(=O)(O)O)P(=O)(O)O`
ZINC1678069	0.500	224.2 Da LogP 2.76 TPSA 55.8	✓ Ro5	✓ Clean	`CCCCOP(=O)(CO)OCCCC`
ZINC2023373	0.500	234.3 Da LogP 4.42 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCP(=O)(O)CCCCCC`
ZINC2038652	0.500	208.2 Da LogP 3.44 TPSA 35.5	✓ Ro5	✓ Clean	`CCCCOP(C)(=O)OCCCC`
ZINC36178975	0.500	278.4 Da LogP 4.87 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCP(=O)(O)O`
ZINC59393630	0.500	252.2 Da LogP 1.39 TPSA 93.1	✓ Ro5	✓ Clean	`C=CC(=O)OCCCCCCOP(=O)(O)O`
ZINC60139895	0.500	222.3 Da LogP 3.53 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCCCCCCO[P@@H](=O)O`
ZINC8216762	0.500	381.5 Da LogP 4.27 TPSA 113.0	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCC[C@H](O)[C@H](N)COP(=O)(O)O`
ZINC97976220	0.500	208.2 Da LogP 2.91 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCP(=O)(O)O`
ZINC97976221	0.500	236.3 Da LogP 3.69 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCP(=O)(O)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.