Protein profile

KP13_05195

putative acyl-CoA synthase

Genome: KpKP13

Gene: AHE44599.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GND0

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Amino acids 518

Annotations 2

Features 16

PDB binders 7

Druggability 0.595

Overview

Basic information about this protein and its source genome.

Accession: KP13_05195
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE44599.1
Status: annotated
Amino acids: 518
Structure source: AlphaFold + ColabFold

GO:0031956 Catalysis of the reaction: a medium-chain fatty acid + ATP + CoA = a medium-chain fatty acyl-CoA + AMP + diphosphate. A medium-chain fatty acid has an aliphatic tail containing 6 to 12 carbons. GO:0006631 The chemical reactions and pathways involving fatty acids, aliphatic monocarboxylic acids liberated from naturally occurring fats and oils by hydrolysis.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 43.478
Human E-value: 9.09e-06
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 90.1

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 0.595

Structure A0A0H3GND0

Pocket Pocket 29

P2Rank 0.917

Structure A0A0H3GND0

Pocket Pocket 1

ColabFold model

FPocket 0.992 · Pocket 9

P2Rank 0.924 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 8 / 4744 genomes with a hit

Normalized 0.002

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0031956 Catalysis of the reaction: a medium-chain fatty acid + ATP + CoA = a medium-chain fatty acyl-CoA + AMP + diphosphate. A medium-chain fatty acid has an aliphatic tail containing 6 to 12 carbons.
GO:0006631 The chemical reactions and pathways involving fatty acids, aliphatic monocarboxylic acids liberated from naturally occurring fats and oils by hydrolysis.

Sequence Features

Domain/signature hits from InterPro and related databases.

16 records

Show feature table

Start	End	DB	Term	Name
420	495	Pfam	PF13193	AMP-binding enzyme C-terminal domain
420	495	InterPro	IPR025110	AMP-binding enzyme, C-terminal domain
1	203	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
17	411	Pfam	PF00501	AMP-binding enzyme
17	411	InterPro	IPR000873	AMP-dependent synthetase/ligase domain
408	510	Gene3D	G3DSA:3.30.300.30	-
408	510	InterPro	IPR045851	AMP-binding enzyme, C-terminal domain superfamily
2	407	Gene3D	G3DSA:3.40.50.12780	-
2	407	InterPro	IPR042099	ANL, N-terminal domain
7	508	SUPERFAMILY	SSF56801	Acetyl-CoA synthetase-like
155	496	CDD	cd04433	AFD_class_I
227	518	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
204	226	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
13	504	PANTHER	PTHR43201	ACYL-COA SYNTHETASE
159	170	ProSitePatterns	PS00455	Putative AMP-binding domain signature.
159	170	InterPro	IPR020845	AMP-binding, conserved site

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_A0A0H3GND0	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_05195	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
29				0.595
32				0.331
13				0.006
31				0.0

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	32.61	0.917
2	17.53	0.729
3	3.58	0.107
4	3.12	0.084
5	3.07	0.082

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
9				0.992
17				0.457
3				0.005
23				0.001

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	33.9	0.924
2	17.56	0.73
3	6.33	0.265
4	4.91	0.182
5	3.42	0.098

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.

62 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
ANP	1V25	Q5SKN9	506.2 Da LogP -2.06 TPSA 281.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
JSA	5ZRN	P9WQ37	530.6 Da LogP 1.12 TPSA 194.9	2 viol.	✓ Clean	`CCCCCCCCCCC[C@H](NS(=O)(=O)OC[C@@H]1[C@H]([C@H]…`
MLI	3R44	P9WQ37	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
OSB	5GTD	P23971	222.2 Da LogP 1.43 TPSA 91.7	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)CCC(=O)O)C(=O)O`
OXD	5IE3	Q9SMT7	90.0 Da LogP -0.84 TPSA 74.6	✓ Ro5	✓ Clean	`C(=O)(C(=O)O)O`
S0N	5X8F	P23971	954.7 Da LogP -1.12 TPSA 430.0	3 viol.	✓ Clean	`CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H](…`
SRT	5IE0	Q9SMT7	150.1 Da LogP -2.12 TPSA 115.1	✓ Ro5	✓ Clean	`[C@H]([C@H](C(=O)O)O)(C(=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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL472929	Q27757	6.52	270.3 Da LogP 3.55 TPSA 48.2	✓ Ro5	✓ Clean	`COc1ccc(-c2noc(-c3ccccc3F)n2)cc1`
CHEMBL460508	Q27757	6.44	241.3 Da LogP 3.97 TPSA 22.1	✓ Ro5	✓ Clean	`COc1ccc(-c2nc3ccccc3s2)cc1`
0NJ	Q27757	6.30	259.3 Da LogP 4.11 TPSA 22.1	✓ Ro5	✓ Clean	`COc1ccc2c(c1)sc(n2)c3ccccc3F`
CHEMBL460507	Q27757	6.17	255.3 Da LogP 4.28 TPSA 22.1	✓ Ro5	✓ Clean	`COc1ccc2nc(-c3cccc(C)c3)sc2c1`
CHEMBL490083	Q27757	6.07	259.3 Da LogP 4.11 TPSA 22.1	✓ Ro5	✓ Clean	`COc1ccc2nc(-c3ccc(F)cc3)sc2c1`

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
ZINC163299	1.000	241.3 Da LogP 3.97 TPSA 22.1	✓ Ro5	✓ Clean	`COc1ccc(-c2nc3ccccc3s2)cc1`
ZINC515041	1.000	270.3 Da LogP 3.55 TPSA 48.2	✓ Ro5	✓ Clean	`COc1ccc(-c2noc(-c3ccccc3F)n2)cc1`
ZINC1604722	0.870	326.3 Da LogP 2.93 TPSA 108.7	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1C(=O)CCC(=O)c1ccccc1C(=O)O`
ZINC45920038	0.861	259.3 Da LogP 4.11 TPSA 22.1	✓ Ro5	✓ Clean	`COc1ccc(-c2nc3ccc(F)cc3s2)cc1`
ZINC163332	0.818	271.3 Da LogP 3.98 TPSA 31.4	✓ Ro5	✓ Clean	`COc1cc(OC)cc(-c2nc3ccccc3s2)c1`
ZINC12360002	0.810	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	0.810	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	0.810	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	0.810	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	0.810	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	0.810	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	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.810	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	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.810	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	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC45923532	0.800	255.3 Da LogP 4.28 TPSA 22.1	✓ Ro5	✓ Clean	`COc1cccc(-c2nc3ccc(C)cc3s2)c1`
ZINC196139591	0.784	255.3 Da LogP 4.28 TPSA 22.1	✓ Ro5	✓ Clean	`COc1ccc2nc(-c3ccc(C)cc3)sc2c1`
ZINC468122	0.757	254.3 Da LogP 3.85 TPSA 38.9	✓ Ro5	✓ Clean	`Cc1ccc(-c2noc(-c3ccccc3F)n2)cc1`
ZINC4867483	0.756	270.3 Da LogP 3.55 TPSA 48.2	✓ Ro5	✓ Clean	`COc1cccc(-c2noc(-c3ccccc3F)n2)c1`
ZINC13518964	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515	0.741	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	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC1842158	0.741	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	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2126310	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201891	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3201893	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3860156	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897	0.741	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	0.741	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	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC45923438	0.737	239.3 Da LogP 4.58 TPSA 12.9	✓ Ro5	✓ Clean	`Cc1cccc(-c2nc3ccc(C)cc3s2)c1`
ZINC467717	0.732	300.3 Da LogP 3.56 TPSA 57.4	✓ Ro5	✓ Clean	`COc1ccc(-c2noc(-c3ccccc3F)n2)cc1OC`
ZINC4786706	0.730	258.2 Da LogP 3.68 TPSA 38.9	✓ Ro5	✓ Clean	`Fc1ccc(-c2noc(-c3ccccc3F)n2)cc1`
ZINC4096224	0.729	346.2 Da LogP -1.90 TPSA 191.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](N)(=O)O)[C@@…`
ZINC12503850	0.726	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC141161066	0.726	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	0.726	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	0.726	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OS(=O…`
ZINC1508065	0.722	255.3 Da LogP 4.36 TPSA 22.1	✓ Ro5	✓ Clean	`CCOc1ccc(-c2nc3ccccc3s2)cc1`
ZINC359224	0.722	241.3 Da LogP 3.97 TPSA 22.1	✓ Ro5	✓ Clean	`COc1cccc(-c2nc3ccccc3s2)c1`
ZINC4008265	0.722	240.2 Da LogP 3.54 TPSA 38.9	✓ Ro5	✓ Clean	`Fc1ccccc1-c1nc(-c2ccccc2)no1`
ZINC506835	0.719	225.3 Da LogP 4.27 TPSA 12.9	✓ Ro5	✓ Clean	`Cc1ccc(-c2nc3ccccc3s2)cc1`
ZINC290268	0.718	282.3 Da LogP 3.42 TPSA 57.4	✓ Ro5	✓ Clean	`COc1ccc(-c2noc(-c3ccccc3OC)n2)cc1`
ZINC455293	0.718	266.3 Da LogP 3.72 TPSA 48.2	✓ Ro5	✓ Clean	`COc1ccc(-c2noc(-c3ccccc3C)n2)cc1`
ZINC105372833	0.712	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@H](O…`
ZINC105372837	0.712	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@H](O…`
ZINC204538551	0.712	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`

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.