Protein profile

VK055_0965

3-oxoadipate CoA-transferase subunit A

Genome: KpATCC43816

Gene: AIK79588.1 pcaI Structure source: AlphaFold + ColabFold UniProt A0A0H3GWW0

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Amino acids 228

Annotations 1

Features 13

PDB binders 4

Druggability 0.178

Overview

Basic information about this protein and its source genome.

Accession: VK055_0965
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK79588.1 pcaI
Status: annotated
Amino acids: 228
Structure source: AlphaFold + ColabFold

GO:0008410 Catalysis of the transfer of a coenzyme A (CoA) group from one compound (donor) to another (acceptor).

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 48.235
Human E-value: 4.34e-21
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 75.882
DEG E-value: 1.66e-94
Localization: Cytoplasmic
ColabFold pLDDT: 96.93

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 0.178

Structure A0A0H3GWW0

Pocket Pocket 6

P2Rank 0.013

Structure A0A0H3GWW0

Pocket Pocket 1

ColabFold model

FPocket 0.365 · Pocket 5

P2Rank 0.045 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 76 / 4744 genomes with a hit

Normalized 0.016

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

GO:0008410 Catalysis of the transfer of a coenzyme A (CoA) group from one compound (donor) to another (acceptor).

Sequence Features

Domain/signature hits from InterPro and related databases.

13 records

Show feature table

Start	End	DB	Term	Name
6	219	SMART	SM00882	CoA_trans_3
6	219	InterPro	IPR004165	Coenzyme A transferase family I
7	217	Pfam	PF01144	Coenzyme A transferase
7	217	InterPro	IPR004165	Coenzyme A transferase family I
18	33	ProSitePatterns	PS01273	Coenzyme A transferases signature 1.
18	33	InterPro	IPR004163	Coenzyme A transferase binding site
1	220	NCBIfam	TIGR02429	3-oxoacid CoA-transferase subunit A
1	220	InterPro	IPR012792	3-oxoacid CoA-transferase, subunit A
4	221	PANTHER	PTHR13707	KETOACID-COENZYME A TRANSFERASE
4	221	InterPro	IPR004165	Coenzyme A transferase family I
2	221	SUPERFAMILY	SSF100950	NagB/RpiA/CoA transferase-like
2	221	InterPro	IPR037171	NagB/RpiA transferase-like
1	224	Gene3D	G3DSA:3.40.1080.10	-

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_A0A0H3GWW0	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_0965	ColabFold	—	—	full sequence	—	Loaded

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

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				0.74	0.002

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
5				0.365

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				2.11	0.048

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.

54 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
4PS	5MZX	Q1D4I4	438.3 Da LogP -0.85 TPSA 191.7	1 viol.	✓ Clean	`CC(C)(CO[P@](=O)(O)OP(=O)(O)O)[C@H](C(=O)NCCC(=…`
8EW	5MZZ	Q1D4I4	144.1 Da LogP 0.49 TPSA 74.6	✓ Ro5	✓ Clean	`CC(=CC(=O)O)CC(=O)O`
8EZ	5MZY	Q1D4I4	142.2 Da LogP 1.90 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@H]1CCCC[C@H]1C(=O)O`
F8G	6CO9	Q0S7P9	975.8 Da LogP -0.02 TPSA 410.2	3 viol.	✓ Clean	`C[C@@H]1CCC(=C([C@@]12CCC(=O)O2)C(=O)SCCNC(=O)C…`

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
ZINC393371	0.650	200.2 Da LogP 1.74 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CCCCCC[C@H]1C(=O)O`
ZINC4569505	0.650	200.2 Da LogP 1.74 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1CCCCCC[C@H]1C(=O)O`
ZINC4569508	0.650	200.2 Da LogP 1.74 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CCCCCC[C@@H]1C(=O)O`
ZINC3869683	0.587	278.4 Da LogP -1.08 TPSA 98.7	✓ Ro5	✓ Clean	`CC(C)(CO)[C@H](O)C(=O)NCCC(=O)NCCS`
ZINC3869684	0.587	278.4 Da LogP -1.08 TPSA 98.7	✓ Ro5	✓ Clean	`CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS`
ZINC1857784586	0.577	204.2 Da LogP 2.25 TPSA 54.4	✓ Ro5	✓ Clean	`CP(C)(=O)[C@@H]1CCCC[C@H]1C(=O)O`
ZINC1857784587	0.577	204.2 Da LogP 2.25 TPSA 54.4	✓ Ro5	✓ Clean	`CP(C)(=O)[C@@H]1CCCC[C@@H]1C(=O)O`
ZINC1857784588	0.577	204.2 Da LogP 2.25 TPSA 54.4	✓ Ro5	✓ Clean	`CP(C)(=O)[C@H]1CCCC[C@H]1C(=O)O`
ZINC1857784589	0.577	204.2 Da LogP 2.25 TPSA 54.4	✓ Ro5	✓ Clean	`CP(C)(=O)[C@H]1CCCC[C@@H]1C(=O)O`
ZINC239222057	0.552	267.4 Da LogP 2.57 TPSA 66.4	✓ Ro5	✓ Clean	`C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCC[C@H]1C(=O)O`
ZINC239222058	0.552	267.4 Da LogP 2.57 TPSA 66.4	✓ Ro5	✓ Clean	`C[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O`
ZINC239222059	0.552	267.4 Da LogP 2.57 TPSA 66.4	✓ Ro5	✓ Clean	`C[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCC[C@H]1C(=O)O`
ZINC4614604	0.552	267.4 Da LogP 2.57 TPSA 66.4	✓ Ro5	✓ Clean	`C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCC[C@@H]1C(=O…`
ZINC4614605	0.552	267.4 Da LogP 2.57 TPSA 66.4	✓ Ro5	✓ Clean	`C[C@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O`
ZINC4614606	0.552	267.4 Da LogP 2.57 TPSA 66.4	✓ Ro5	✓ Clean	`C[C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O`
ZINC4614607	0.552	267.4 Da LogP 2.57 TPSA 66.4	✓ Ro5	✓ Clean	`C[C@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O`
ZINC12649639	0.536	228.3 Da LogP 2.22 TPSA 63.6	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)[C@@H]1CCCC[C@@H]1C(=O)O`
ZINC12649643	0.536	228.3 Da LogP 2.22 TPSA 63.6	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)[C@H]1CCCC[C@@H]1C(=O)O`
ZINC12649649	0.536	228.3 Da LogP 2.22 TPSA 63.6	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)[C@@H]1CCCC[C@H]1C(=O)O`
ZINC12649652	0.536	228.3 Da LogP 2.22 TPSA 63.6	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)[C@H]1CCCC[C@H]1C(=O)O`
ZINC225460408	0.536	212.2 Da LogP 2.07 TPSA 74.6	✓ Ro5	✓ Clean	`C/C(=C\C(=O)O)C/C(C)=C/[C@H](C)C(=O)O`
ZINC225460436	0.536	212.2 Da LogP 2.07 TPSA 74.6	✓ Ro5	✓ Clean	`C/C(=C\C(=O)O)C/C(C)=C/[C@@H](C)C(=O)O`
ZINC60138437	0.522	226.3 Da LogP 1.99 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CC[C@@H](C(=O)O)[C@@H]2CCCC[C@@H]12`
ZINC60138439	0.522	226.3 Da LogP 1.99 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CC[C@@H](C(=O)O)[C@@H]2CCCC[C@H]12`
ZINC60138442	0.522	226.3 Da LogP 1.99 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CC[C@@H](C(=O)O)[C@H]2CCCC[C@@H]12`
ZINC60138444	0.522	226.3 Da LogP 1.99 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CC[C@@H](C(=O)O)[C@H]2CCCC[C@H]12`
ZINC514278434	0.520	283.5 Da LogP 4.49 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@@H]1CCCCCCCCCCCCCC[C@H]1C(=O)O`
ZINC257836113	0.519	206.3 Da LogP 0.67 TPSA 71.4	✓ Ro5	✓ Clean	`CS(=O)(=O)[C@H]1CCCC[C@@H]1C(=O)O`
ZINC257836114	0.519	206.3 Da LogP 0.67 TPSA 71.4	✓ Ro5	✓ Clean	`CS(=O)(=O)[C@@H]1CCCC[C@@H]1C(=O)O`
ZINC257836115	0.519	206.3 Da LogP 0.67 TPSA 71.4	✓ Ro5	✓ Clean	`CS(=O)(=O)[C@@H]1CCCC[C@H]1C(=O)O`
ZINC257836116	0.519	206.3 Da LogP 0.67 TPSA 71.4	✓ Ro5	✓ Clean	`CS(=O)(=O)[C@H]1CCCC[C@H]1C(=O)O`
ZINC12291864	0.517	267.4 Da LogP 2.67 TPSA 57.6	✓ Ro5	✓ Clean	`CN(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)C1CCCCC1`
ZINC12291865	0.517	267.4 Da LogP 2.67 TPSA 57.6	✓ Ro5	✓ Clean	`CN(C(=O)[C@H]1CCCC[C@@H]1C(=O)O)C1CCCCC1`
ZINC12291866	0.517	267.4 Da LogP 2.67 TPSA 57.6	✓ Ro5	✓ Clean	`CN(C(=O)[C@@H]1CCCC[C@H]1C(=O)O)C1CCCCC1`
ZINC12291869	0.517	267.4 Da LogP 2.67 TPSA 57.6	✓ Ro5	✓ Clean	`CN(C(=O)[C@H]1CCCC[C@H]1C(=O)O)C1CCCCC1`
ZINC10109826	0.500	241.3 Da LogP 2.04 TPSA 66.4	✓ Ro5	✓ Clean	`CC(C)[C@H](NC(=O)[C@H]1CCCC[C@H]1C)C(=O)O`
ZINC10109828	0.500	241.3 Da LogP 2.04 TPSA 66.4	✓ Ro5	✓ Clean	`CC(C)[C@H](NC(=O)[C@@H]1CCCC[C@H]1C)C(=O)O`
ZINC10109829	0.500	241.3 Da LogP 2.04 TPSA 66.4	✓ Ro5	✓ Clean	`CC(C)[C@H](NC(=O)[C@@H]1CCCC[C@@H]1C)C(=O)O`
ZINC129835	0.500	213.3 Da LogP 1.40 TPSA 66.4	✓ Ro5	✓ Clean	`CC(C)NC(=O)[C@H]1CCCC[C@H]1C(=O)O`
ZINC129837	0.500	213.3 Da LogP 1.40 TPSA 66.4	✓ Ro5	✓ Clean	`CC(C)NC(=O)[C@@H]1CCCC[C@H]1C(=O)O`
ZINC129838	0.500	213.3 Da LogP 1.40 TPSA 66.4	✓ Ro5	✓ Clean	`CC(C)NC(=O)[C@H]1CCCC[C@@H]1C(=O)O`
ZINC129840	0.500	213.3 Da LogP 1.40 TPSA 66.4	✓ Ro5	✓ Clean	`CC(C)NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O`
ZINC200047	0.500	255.4 Da LogP 2.52 TPSA 57.6	✓ Ro5	✓ Clean	`CC(C)N(C(=O)[C@H]1CCCC[C@H]1C(=O)O)C(C)C`
ZINC239377527	0.500	281.4 Da LogP 2.82 TPSA 66.4	✓ Ro5	✓ Clean	`C[C@@H]1[C@@H](NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)CC…`
ZINC239377528	0.500	281.4 Da LogP 2.82 TPSA 66.4	✓ Ro5	✓ Clean	`C[C@@H]1CCC[C@H](NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)…`
ZINC307303830	0.500	211.3 Da LogP 1.73 TPSA 49.3	✓ Ro5	✓ Clean	`C[C@@H]1CCCC[C@@H]1[C@H]1CNC[C@H]1C(=O)O`
ZINC307303833	0.500	211.3 Da LogP 1.73 TPSA 49.3	✓ Ro5	✓ Clean	`C[C@@H]1CCCC[C@@H]1[C@@H]1CNC[C@@H]1C(=O)O`
ZINC307303839	0.500	211.3 Da LogP 1.73 TPSA 49.3	✓ Ro5	✓ Clean	`C[C@@H]1CCCC[C@@H]1[C@H]1CNC[C@@H]1C(=O)O`
ZINC4614682	0.500	281.4 Da LogP 2.82 TPSA 66.4	✓ Ro5	✓ Clean	`C[C@@H]1CCC[C@H](NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O…`
ZINC4614684	0.500	281.4 Da LogP 2.82 TPSA 66.4	✓ Ro5	✓ Clean	`C[C@@H]1CCC[C@@H](NC(=O)[C@@H]2CCCC[C@@H]2C(=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.