Protein profile

VK055_0566

putative acyltransferase

Genome: KpATCC43816

Gene: AIK79189.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GP00

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Amino acids 172

Annotations 1

Features 10

PDB binders 9

Druggability 0.837

Overview

Basic information about this protein and its source genome.

Accession: VK055_0566
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK79189.1
Status: annotated
Amino acids: 172
Structure source: AlphaFold + ColabFold

GO:0016747 Catalysis of the transfer of an acyl group, other than amino-acyl, from one compound (donor) to another (acceptor).

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 (%): 82.249
DEG E-value: 7.48e-105
Localization: Unknown
ColabFold pLDDT: 97.58

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 0.837

Structure A0A0H3GP00

Pocket Pocket 1

P2Rank 0.784

Structure A0A0H3GP00

Pocket Pocket 1

ColabFold model

FPocket 0.654 · Pocket 2

P2Rank 0.825 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 85 / 4744 genomes with a hit

Normalized 0.018

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

GO:0016747 Catalysis of the transfer of an acyl group, other than amino-acyl, from one compound (donor) to another (acceptor).

Sequence Features

Domain/signature hits from InterPro and related databases.

10 records

Show feature table

Start	End	DB	Term	Name
53	117	CDD	cd04301	NAT_SF
3	164	SUPERFAMILY	SSF55729	Acyl-CoA N-acyltransferases (Nat)
3	164	InterPro	IPR016181	Acyl-CoA N-acyltransferase
25	136	Pfam	PF00583	Acetyltransferase (GNAT) family
25	136	InterPro	IPR000182	GNAT domain
2	166	PANTHER	PTHR43072	N-ACETYLTRANSFERASE
1	163	ProSiteProfiles	PS51186	Gcn5-related N-acetyltransferase (GNAT) domain profile.
1	163	InterPro	IPR000182	GNAT domain
1	171	FunFam	G3DSA:3.40.630.30:FF:000026	Phosphinothricin acetyltransferase
1	171	Gene3D	G3DSA:3.40.630.30	-

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_A0A0H3GP00	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_0566	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				0.837
2				0.292

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	10.58	0.568
2	5.0	0.227
3	1.72	0.03

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
2				0.654
3				0.332

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	10.85	0.582
2	5.99	0.294
3	1.32	0.015

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.

59 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
AZI	2JLM	Q6FBS8	42.0 Da LogP 0.87 TPSA 58.7	✓ Ro5	Alert	`[N-]=[N+]=[N-]`
BLJ	5WPH	Q88LK7	225.1 Da LogP -0.72 TPSA 100.6	✓ Ro5	✓ Clean	`C[As](=O)(CC[C@@H](C(=O)O)N)O`
FLC	4JXQ	Q92L60	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
HLG	6E1X	Q9KL03	187.3 Da LogP -0.16 TPSA 67.2	✓ Ro5	✓ Clean	`CC(=O)NCCCNCCCCN`
NHE	4NCZ	Q9KL03	207.3 Da LogP 0.80 TPSA 66.4	✓ Ro5	✓ Clean	`C1CCC(CC1)NCCS(=O)(=O)O`
PPQ	6M7G	Q88LK7	181.1 Da LogP -0.31 TPSA 100.6	✓ Ro5	✓ Clean	`C[P@](=O)(CC[C@@H](C(=O)O)N)O`
SP5	6E1X	Q9KL03	244.4 Da LogP -0.18 TPSA 79.2	✓ Ro5	✓ Clean	`CC(=O)NCCCNCCCCNCCCN`
SPD	4MHD	Q9KL03	145.2 Da LogP -0.34 TPSA 64.1	✓ Ro5	✓ Clean	`C(CCNCCCN)CN`
SPM	4MI4	Q9KL03	202.3 Da LogP -0.36 TPSA 76.1	✓ Ro5	✓ Clean	`C(CCNCCCN)CNCCCN`

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
ZINC1710230	1.000	207.3 Da LogP 0.80 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCNC1CCCCC1`
ZINC27564039	0.933	202.3 Da LogP -0.36 TPSA 76.1	✓ Ro5	✓ Clean	`NCCCCNCCCNCCCN`
ZINC13377742	0.929	230.4 Da LogP 0.42 TPSA 76.1	✓ Ro5	✓ Clean	`NCCCCNCCCCNCCCCN`
ZINC1532734	0.929	202.3 Da LogP -0.36 TPSA 76.1	✓ Ro5	✓ Clean	`NCCCNCCCCNCCCN`
ZINC3870097	0.920	244.4 Da LogP -0.18 TPSA 79.2	✓ Ro5	✓ Clean	`CC(=O)NCCCNCCCCNCCCN`
ZINC1598087	0.867	215.4 Da LogP 1.61 TPSA 64.1	✓ Ro5	✓ Clean	`NCCCCCCNCCCCCCN`
ZINC3130432	0.800	214.4 Da LogP 2.20 TPSA 55.1	✓ Ro5	✓ Clean	`CC(=O)NCCCCCCCCCCN`
ZINC1650371	0.792	229.3 Da LogP 0.02 TPSA 70.2	✓ Ro5	✓ Clean	`CC(=O)NCCCCNCCCNC(C)=O`
ZINC4096102	0.792	286.4 Da LogP -0.00 TPSA 82.3	✓ Ro5	✓ Clean	`CC(=O)NCCCNCCCCNCCCNC(C)=O`
ZINC2004372	0.786	221.3 Da LogP 1.19 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCNC1CCCCC1`
ZINC38364153	0.786	235.3 Da LogP 1.58 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCCNC1CCCCC1`
ZINC100056474	0.650	270.5 Da LogP 4.63 TPSA 38.0	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCNCCCN`
ZINC107767463	0.650	200.4 Da LogP 2.68 TPSA 38.0	✓ Ro5	✓ Clean	`CCCCCCNCCCCCCN`
ZINC59496006	0.650	242.5 Da LogP 3.85 TPSA 38.0	✓ Ro5	✓ Clean	`CCCCCCCCCCCCNCCCN`
ZINC526059846	0.645	257.4 Da LogP 0.93 TPSA 84.2	✓ Ro5	✓ Clean	`CC(=O)NCCCCCCNC(=O)CCCCN`
ZINC34514995	0.606	245.4 Da LogP 1.23 TPSA 76.4	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)NCCCNCCCCN`
ZINC1530428	0.600	323.3 Da LogP -1.30 TPSA 158.8	✓ Ro5	✓ Clean	`C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC[P@](C)(=…`
ZINC1587088	0.600	214.3 Da LogP 1.21 TPSA 58.2	✓ Ro5	✓ Clean	`CC(=O)NCCCCCCCNC(C)=O`
ZINC1615894	0.600	200.3 Da LogP 0.82 TPSA 58.2	✓ Ro5	✓ Clean	`CC(=O)NCCCCCCNC(C)=O`
ZINC4958190	0.600	256.4 Da LogP 2.38 TPSA 58.2	✓ Ro5	✓ Clean	`CC(=O)NCCCCCCCCCCNC(C)=O`
ZINC5882912	0.600	323.3 Da LogP -1.30 TPSA 158.8	✓ Ro5	✓ Clean	`C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](N)CC[P@](C)(=O…`
ZINC34275204	0.594	209.2 Da LogP 0.73 TPSA 89.6	✓ Ro5	✓ Clean	`CCO[P@](C)(=O)CC[C@H](N)C(=O)O`
ZINC34275205	0.594	209.2 Da LogP 0.73 TPSA 89.6	✓ Ro5	✓ Clean	`CCO[P@@](C)(=O)CC[C@H](N)C(=O)O`
ZINC34275206	0.594	209.2 Da LogP 0.73 TPSA 89.6	✓ Ro5	✓ Clean	`CCO[P@](C)(=O)CC[C@@H](N)C(=O)O`
ZINC34275207	0.594	209.2 Da LogP 0.73 TPSA 89.6	✓ Ro5	✓ Clean	`CCO[P@@](C)(=O)CC[C@@H](N)C(=O)O`
ZINC20112395	0.581	239.2 Da LogP -0.47 TPSA 137.9	✓ Ro5	✓ Clean	`N[C@H](CC[P@](=O)(O)CCC(=O)O)C(=O)O`
ZINC20112808	0.567	211.2 Da LogP -0.25 TPSA 120.9	✓ Ro5	✓ Clean	`N[C@H](CCCCP(=O)(O)O)C(=O)O`
ZINC2169486	0.567	211.2 Da LogP -0.25 TPSA 120.9	✓ Ro5	✓ Clean	`N[C@@H](CCCCP(=O)(O)O)C(=O)O`
ZINC22465713	0.563	232.4 Da LogP -2.74 TPSA 100.2	1 viol.	✓ Clean	`NCCNCCNCCNCCNCCN`
ZINC19367005	0.560	224.4 Da LogP 2.83 TPSA 24.1	✓ Ro5	✓ Clean	`C1CCC(NCCNC2CCCCC2)CC1`
ZINC26468763	0.559	243.3 Da LogP -1.35 TPSA 100.5	✓ Ro5	✓ Clean	`O=S(=O)(O)CCN[C@@H]1CCS(=O)(=O)C1`
ZINC26468770	0.559	243.3 Da LogP -1.35 TPSA 100.5	✓ Ro5	✓ Clean	`O=S(=O)(O)CCN[C@H]1CCS(=O)(=O)C1`
ZINC5188799	0.556	280.5 Da LogP 4.39 TPSA 24.1	✓ Ro5	✓ Clean	`C(CCCNC1CCCCC1)CCNC1CCCCC1`
ZINC31361891	0.550	200.3 Da LogP -0.58 TPSA 76.1	✓ Ro5	✓ Clean	`NCCCNC/C=C/CNCCCN`
ZINC4978005	0.550	200.3 Da LogP -0.58 TPSA 76.1	✓ Ro5	✓ Clean	`NCCCNC/C=C\CNCCCN`
ZINC1856281	0.548	225.2 Da LogP 0.14 TPSA 120.9	✓ Ro5	✓ Clean	`N[C@H](CCCCCP(=O)(O)O)C(=O)O`
ZINC2149821	0.548	239.2 Da LogP 0.53 TPSA 120.9	✓ Ro5	✓ Clean	`N[C@@H](CCCCCCP(=O)(O)O)C(=O)O`
ZINC2149823	0.548	239.2 Da LogP 0.53 TPSA 120.9	✓ Ro5	✓ Clean	`N[C@H](CCCCCCP(=O)(O)O)C(=O)O`
ZINC2516019	0.548	225.2 Da LogP 0.14 TPSA 120.9	✓ Ro5	✓ Clean	`N[C@@H](CCCCCP(=O)(O)O)C(=O)O`
ZINC4991083	0.548	385.6 Da LogP 1.41 TPSA 122.3	✓ Ro5	✓ Clean	`NCCCC(=O)NCCCCCCNCCCCCCNC(=O)CCCN`
ZINC169723055	0.542	228.3 Da LogP 1.00 TPSA 98.8	✓ Ro5	Alert	`[N-]=[N+]=NCCCNCCCCNCCCN`
ZINC96031411	0.538	230.3 Da LogP -1.56 TPSA 82.3	✓ Ro5	✓ Clean	`CC(=O)NCCNCCNCCNC(C)=O`
ZINC2168583	0.529	237.3 Da LogP 0.16 TPSA 86.6	✓ Ro5	✓ Clean	`O=S(=O)(O)C[C@@H](O)CNC1CCCCC1`
ZINC2168584	0.529	237.3 Da LogP 0.16 TPSA 86.6	✓ Ro5	✓ Clean	`O=S(=O)(O)C[C@H](O)CNC1CCCCC1`
ZINC12887775	0.528	295.3 Da LogP 0.81 TPSA 137.9	✓ Ro5	✓ Clean	`CC(C)C[C@H](C[P@@](=O)(O)CC[C@@H](N)C(=O)O)C(=O…`
ZINC4089897	0.528	295.3 Da LogP 0.81 TPSA 137.9	✓ Ro5	✓ Clean	`CC(C)C[C@@H](C[P@](=O)(O)CC[C@H](N)C(=O)O)C(=O)O`
ZINC4089900	0.528	295.3 Da LogP 0.81 TPSA 137.9	✓ Ro5	✓ Clean	`CC(C)C[C@H](C[P@](=O)(O)CC[C@H](N)C(=O)O)C(=O)O`
ZINC100638283	0.524	200.4 Da LogP 2.68 TPSA 38.0	✓ Ro5	✓ Clean	`CCCCCCCCCCNCCN`
ZINC100967545	0.524	256.5 Da LogP 4.24 TPSA 38.0	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCNCCN`
ZINC1857785994	0.520	271.5 Da LogP -0.33 TPSA 70.5	✓ Ro5	✓ Clean	`NCCCCNCCN1CCN(CCCCN)CC1`

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.