Protein profile

KP13_05594

Phenylacetaldehyde dehydrogenase

Genome: KpKP13

Gene: AHE44866.1 feaB Structure source: AlphaFold + ColabFold UniProt A0A0H3GS44

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Amino acids 499

Annotations 2

Features 15

PDB binders 7

Druggability 0.891

Overview

Basic information about this protein and its source genome.

Accession: KP13_05594
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE44866.1 feaB
Status: annotated
Amino acids: 499
Structure source: AlphaFold + ColabFold

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced. GO:0016620 Catalysis of an oxidation-reduction (redox) reaction in which an aldehyde or ketone (oxo) group acts as a hydrogen or electron donor and reduces NAD or NADP.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 47.826
Human E-value: 4.26e-07
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 53.815
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 97.1

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 0.891

Structure A0A0H3GS44

Pocket Pocket 5

P2Rank 0.913

Structure A0A0H3GS44

Pocket Pocket 1

ColabFold model

FPocket 0.906 · Pocket 4

P2Rank 0.872 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 38 / 4744 genomes with a hit

Normalized 0.008

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.
GO:0016620 Catalysis of an oxidation-reduction (redox) reaction in which an aldehyde or ketone (oxo) group acts as a hydrogen or electron donor and reduces NAD or NADP.

Sequence Features

Domain/signature hits from InterPro and related databases.

15 records

Show feature table

Start	End	DB	Term	Name
32	495	Pfam	PF00171	Aldehyde dehydrogenase family
32	495	InterPro	IPR015590	Aldehyde dehydrogenase domain
12	498	SUPERFAMILY	SSF53720	ALDH-like
12	498	InterPro	IPR016161	Aldehyde/histidinol dehydrogenase
24	286	FunFam	G3DSA:3.40.605.10:FF:000007	NAD/NADP-dependent betaine aldehyde dehydrogenase
275	464	Gene3D	G3DSA:3.40.309.10	Aldehyde Dehydrogenase; Chain A, domain 2
275	464	InterPro	IPR016163	Aldehyde dehydrogenase, C-terminal
271	278	ProSitePatterns	PS00687	Aldehyde dehydrogenases glutamic acid active site.
271	278	InterPro	IPR029510	Aldehyde dehydrogenase, glutamic acid active site
33	489	Gene3D	G3DSA:3.40.605.10	Aldehyde Dehydrogenase; Chain A, domain 1
33	489	InterPro	IPR016162	Aldehyde dehydrogenase, N-terminal
21	497	PANTHER	PTHR11699	ALDEHYDE DEHYDROGENASE-RELATED
299	310	ProSitePatterns	PS00070	Aldehyde dehydrogenases cysteine active site.
299	310	InterPro	IPR016160	Aldehyde dehydrogenase, cysteine active site
275	466	FunFam	G3DSA:3.40.309.10:FF:000009	Aldehyde dehydrogenase A

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_A0A0H3GS44	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_05594	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
5				0.891

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	22.27	0.879
2	14.31	0.718
3	1.99	0.042
4	1.4	0.017
5	1.39	0.017

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				0.906
2				0.315

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	17.69	0.807
2	16.94	0.792
3	2.06	0.046
4	1.52	0.022
5	0.91	0.004

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.

73 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
7PE	2WOX	Q9HTJ1	310.4 Da LogP 0.10 TPSA 75.6	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCO`
B3P	4QJE	A0A0H2X0S3	282.3 Da LogP -4.01 TPSA 145.4	1 viol.	✓ Clean	`C(CNC(CO)(CO)CO)CNC(CO)(CO)CO`
DTT	4CBB	Q9HTJ1	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@@H]([C@H](CS)O)O)S`
PE4	4CAZ	Q9HTJ1	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
TAP	4GO2	P28037	759.5 Da LogP -3.00 TPSA 350.6	3 viol.	✓ Clean	`c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P…`
TOE	2XDR	Q9HTJ1	164.2 Da LogP -0.34 TPSA 47.9	✓ Ro5	✓ Clean	`COCCOCCOCCO`
TXE	4CAZ	Q9HTJ1	667.5 Da LogP -2.95 TPSA 317.6	3 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
DWT	P30837	8.14	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
DXH	P30837	8.03	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL5723324	P30837	7.52	492.0 Da LogP 5.61 TPSA 74.6	1 viol.	✓ Clean	`COc1cc(Cl)ccc1C1=CN(c2ccc(-c3ccccc3OC)cc2)C2=NC…`
CHEMBL1562069	P30837	7.07	256.3 Da LogP 4.11 TPSA 43.4	✓ Ro5	✓ Clean	`CCCc1cc(=O)oc2cc3oc(C)c(C)c3cc12`
CHEMBL4090473	P30837	7.02	268.3 Da LogP 4.03 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCCC4`
CHEMBL1349972	P30837	6.80	254.3 Da LogP 3.64 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCC4`
CHEMBL4072941	P30837	6.51	242.3 Da LogP 3.77 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c(C)c(C)c3cc2c1C`
6ZE	P30837	6.44	270.3 Da LogP 4.42 TPSA 43.4	✓ Ro5	✓ Clean	`CCCC1=C(c2cc3c(c(oc3cc2OC1=O)C)C)C`
CHEMBL449188	P11884	6.44	686.6 Da LogP -0.01 TPSA 262.7	3 viol.	Alert	`O=C1c2cc(CO)cc(O)c2C(=O)c2c1ccc(C1(C3O[C@H](CO)…`
CHEMBL494494	P11884	6.14	723.1 Da LogP 0.41 TPSA 262.7	3 viol.	Alert	`Cl.O=C1c2cc(CO)cc(O)c2C(=O)c2c1ccc(C1(C3O[C@H](…`
CHEMBL4064364	P30837	6.06	256.3 Da LogP 4.11 TPSA 43.4	✓ Ro5	✓ Clean	`CCCc1c(C)c2cc3c(C)coc3cc2oc1=O`
3SR	P30837	—	442.5 Da LogP 1.03 TPSA 98.5	✓ Ro5	✓ Clean	`CC(C)CCn1c(nc2c1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C(…`
CHEMBL3416561	P30837	—	479.0 Da LogP 2.46 TPSA 68.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCN(Cc4ccccc4)CC3)n2Cc2cccc(Cl…`
CHEMBL4129274	P30837	—	851.5 Da LogP 4.76 TPSA 183.3	3 viol.	Alert	`C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOCCOCCOCC…`
CHEMBL455595	P11884	—	886.9 Da LogP -3.14 TPSA 381.7	3 viol.	✓ Clean	`CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)…`
CHEMBL4756381	P30837	—	477.5 Da LogP 4.10 TPSA 119.6	✓ Ro5	✓ Clean	`C#CCCC1(CCOc2cc3c(cc2C(=O)OC)-c2cc(=O)c(C(=O)O)…`

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
ZINC1580161	1.000	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	1.000	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	1.000	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC20533290	1.000	442.5 Da LogP 1.03 TPSA 98.5	✓ Ro5	✓ Clean	`CC(C)CCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(…`
ZINC34317654	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC407801	1.000	268.3 Da LogP 4.03 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCCC4`
ZINC44076059	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4521259	1.000	282.3 Da LogP -4.01 TPSA 145.4	1 viol.	✓ Clean	`OCC(CO)(CO)NCCCNC(CO)(CO)CO`
ZINC5210101	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5650743	1.000	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCO`
ZINC5997860	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC6403917	1.000	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
ZINC95201	1.000	256.3 Da LogP 4.11 TPSA 43.4	✓ Ro5	✓ Clean	`CCCc1cc(=O)oc2cc3oc(C)c(C)c3cc12`
ZINC95209	1.000	242.3 Da LogP 3.77 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c(C)c(C)c3cc2c1C`
ZINC95243	1.000	256.3 Da LogP 4.11 TPSA 43.4	✓ Ro5	✓ Clean	`CCCc1c(C)c2cc3c(C)coc3cc2oc1=O`
ZINC95245	1.000	270.3 Da LogP 4.42 TPSA 43.4	✓ Ro5	✓ Clean	`CCCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O`
ZINC489383	0.970	282.3 Da LogP 4.42 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCCCC4`
ZINC95218	0.939	254.3 Da LogP 3.64 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCC4`
ZINC11691926	0.872	284.4 Da LogP 4.89 TPSA 43.4	✓ Ro5	✓ Clean	`CCCCCc1c(C)c2cc3c(C)coc3cc2oc1=O`
ZINC20029389	0.852	428.5 Da LogP 0.64 TPSA 98.5	✓ Ro5	✓ Clean	`CC(C)Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C…`
ZINC54263441	0.843	444.5 Da LogP 1.80 TPSA 68.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCN(Cc4ccccc4)CC3)n2Cc2ccccc2)…`
ZINC2126459	0.838	270.3 Da LogP 4.50 TPSA 43.4	✓ Ro5	✓ Clean	`CCCCc1cc(=O)oc2cc3oc(C)c(C)c3cc12`
ZINC12531996	0.836	414.5 Da LogP 0.39 TPSA 98.5	✓ Ro5	✓ Clean	`CCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(…`
ZINC12651998	0.833	479.0 Da LogP 2.46 TPSA 68.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCN(Cc4ccccc4)CC3)n2Cc2ccc(Cl)…`
ZINC54263558	0.833	479.0 Da LogP 2.46 TPSA 68.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCN(Cc4ccc(Cl)cc4)CC3)n2Cc2ccc…`
ZINC55558941	0.821	458.6 Da LogP 2.11 TPSA 68.3	✓ Ro5	✓ Clean	`Cc1cccc(Cn2c(N3CCN(Cc4ccccc4)CC3)nc3c2c(=O)n(C)…`
ZINC8775370	0.821	458.6 Da LogP 2.11 TPSA 68.3	✓ Ro5	✓ Clean	`Cc1cccc(CN2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3cc…`
ZINC12531555	0.820	400.4 Da LogP 0.00 TPSA 98.5	✓ Ro5	✓ Clean	`CCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=…`
ZINC8775144	0.818	465.0 Da LogP 2.46 TPSA 68.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCN(c4cccc(Cl)c4)CC3)n2Cc2cccc…`
ZINC1238415	0.815	373.8 Da LogP 1.74 TPSA 65.1	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCCC3)n2Cc2cccc(Cl)c2)n(C)c1=O`
ZINC20503267	0.810	442.5 Da LogP 1.17 TPSA 98.5	✓ Ro5	✓ Clean	`CCCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)…`
ZINC20513026	0.810	476.5 Da LogP 1.23 TPSA 98.5	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2CCc2cc…`
ZINC20519601	0.810	428.5 Da LogP 0.78 TPSA 98.5	✓ Ro5	✓ Clean	`CCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c…`
ZINC20533474	0.810	430.5 Da LogP -0.63 TPSA 118.7	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2CCCO)n…`
ZINC20517465	0.806	462.5 Da LogP 1.03 TPSA 98.5	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2Cc2ccc…`
ZINC20518821	0.804	493.0 Da LogP 2.45 TPSA 68.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(CN3CCN(Cc4ccccc4)CC3)n2Cc2cccc(C…`
ZINC832607	0.800	387.9 Da LogP 2.13 TPSA 65.1	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCCCC3)n2Cc2cccc(Cl)c2)n(C)c1=O`
ZINC95196	0.800	242.3 Da LogP 3.72 TPSA 43.4	✓ Ro5	✓ Clean	`CCc1cc(=O)oc2cc3oc(C)c(C)c3cc12`
ZINC20503461	0.797	430.5 Da LogP -0.37 TPSA 107.7	✓ Ro5	✓ Clean	`COCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c…`
ZINC20517639	0.797	456.5 Da LogP 1.57 TPSA 98.5	✓ Ro5	✓ Clean	`CCCCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C…`
ZINC22474816	0.797	485.5 Da LogP -0.68 TPSA 111.0	1 viol.	✓ Clean	`Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2CCN2CC…`
ZINC2326668	0.797	470.6 Da LogP 1.96 TPSA 98.5	✓ Ro5	✓ Clean	`CCCCCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(…`
ZINC488584	0.795	242.3 Da LogP 3.72 TPSA 43.4	✓ Ro5	✓ Clean	`CCc1c(C)c2cc3c(C)coc3cc2oc1=O`
ZINC20519054	0.794	428.4 Da LogP -0.43 TPSA 115.6	✓ Ro5	✓ Clean	`CC(=O)Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(…`
ZINC20533477	0.785	490.6 Da LogP 1.62 TPSA 98.5	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2CCCc2c…`
ZINC20519454	0.781	429.4 Da LogP -1.53 TPSA 141.6	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2CC(N)=…`
ZINC20517625	0.773	444.5 Da LogP 0.02 TPSA 107.7	✓ Ro5	✓ Clean	`CCOCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)…`
ZINC62720588	0.772	388.9 Da LogP 0.55 TPSA 77.1	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2cccc(Cl)c2)n(C)c1=O`
ZINC832593	0.772	389.8 Da LogP 0.97 TPSA 74.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCOCC3)n2Cc2cccc(Cl)c2)n(C)c1=O`
ZINC488546	0.771	256.3 Da LogP 4.03 TPSA 43.4	✓ Ro5	✓ Clean	`CCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=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.