Protein profile

KP13_02304

Aldehyde dehydrogenase domain-containing protein

Genome: KpKP13

Gene: AHE42875.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3H299

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Amino acids 450

Annotations 5

Features 22

PDB binders 18

Druggability 0.719

Overview

Basic information about this protein and its source genome.

Accession: KP13_02304
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE42875.1
Status: annotated
Amino acids: 450
Structure source: AlphaFold + ColabFold

GO:0009055 A molecular function representing the directed movement of electrons from one molecular entity to another, typically mediated by electron carriers or acceptors, resulting in the transfer of energy and/or the reduction-oxidation (redox) transformation of chemical species. This activity is fundamental to various biological processes, including cellular respiration and photosynthesis, as well as numerous enzymatic reactions involved in metabolic pathways. GO:0051539 Binding to a 4 iron, 4 sulfur (4Fe-4S) cluster; this cluster consists of four iron atoms, with the inorganic sulfur atoms found between the irons and acting as bridging ligands. GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. GO:0051536 Binding to an iron-sulfur cluster, a combination of iron and sulfur atoms. GO:0046872 Binding to a metal ion.

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 (%): 44.0
DEG E-value: 0.008
Localization: Cytoplasmic
ColabFold pLDDT: 94.31

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 0.719

Structure A0A0H3H299

Pocket Pocket 8

P2Rank 0.821

Structure A0A0H3H299

Pocket Pocket 1

ColabFold model

FPocket 0.551 · Pocket 30

P2Rank 0.931 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 47 / 4744 genomes with a hit

Normalized 0.01

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Gene Ontology (GO)

GO:0009055 A molecular function representing the directed movement of electrons from one molecular entity to another, typically mediated by electron carriers or acceptors, resulting in the transfer of energy and/or the reduction-oxidation (redox) transformation of chemical species. This activity is fundamental to various biological processes, including cellular respiration and photosynthesis, as well as numerous enzymatic reactions involved in metabolic pathways.
GO:0051539 Binding to a 4 iron, 4 sulfur (4Fe-4S) cluster; this cluster consists of four iron atoms, with the inorganic sulfur atoms found between the irons and acting as bridging ligands.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0051536 Binding to an iron-sulfur cluster, a combination of iron and sulfur atoms.
GO:0046872 Binding to a metal ion.

Sequence Features

Domain/signature hits from InterPro and related databases.

22 records

Show feature table

Start	End	DB	Term	Name
25	167	Gene3D	G3DSA:3.40.50.11540	-
25	167	InterPro	IPR037225	NADH-ubiquinone oxidoreductase 51kDa subunit, FMN-binding domain superfamily
171	239	SUPERFAMILY	SSF142984	Nqo1 middle domain-like
168	235	Gene3D	G3DSA:3.10.20.600	-
263	323	Pfam	PF13534	4Fe-4S dicluster domain
240	344	Gene3D	G3DSA:1.10.1060.10	-
240	344	InterPro	IPR009051	Alpha-helical ferredoxin
213	340	SUPERFAMILY	SSF46548	alpha-helical ferredoxin
9	177	SUPERFAMILY	SSF142019	Nqo1 FMN-binding domain-like
9	177	InterPro	IPR037225	NADH-ubiquinone oxidoreductase 51kDa subunit, FMN-binding domain superfamily
20	159	Pfam	PF01512	Respiratory-chain NADH dehydrogenase 51 Kd subunit
20	159	InterPro	IPR011538	NADH-ubiquinone oxidoreductase 51kDa subunit, FMN-binding domain
11	449	PIRSF	PIRSF036408	PduS
11	449	InterPro	IPR017054	Cobalamin reductase PduS
8	369	PANTHER	PTHR43034	ION-TRANSLOCATING OXIDOREDUCTASE COMPLEX SUBUNIT C
8	369	InterPro	IPR010208	Ion-translocating oxidoreductase complex, subunit RnfC/RsxC
388	446	Pfam	PF13375	RnfC Barrel sandwich hybrid domain
388	446	InterPro	IPR026902	RnfC Barrel sandwich hybrid domain
254	283	ProSiteProfiles	PS51379	4Fe-4S ferredoxin-type iron-sulfur binding domain profile.
254	283	InterPro	IPR017896	4Fe-4S ferredoxin-type, iron-sulphur binding domain
174	218	Pfam	PF10531	SLBB domain
174	218	InterPro	IPR019554	Soluble ligand binding domain

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_A0A0H3H299	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_02304	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
8				0.719

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	11.24	0.602
2	4.93	0.222
3	3.19	0.109
4	2.73	0.082
5	2.32	0.06

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
30				0.551

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	19.71	0.843
2	3.26	0.114
3	2.47	0.068
4	1.54	0.023
5	1.26	0.013

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.

68 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
3PE	6QC2	W5PUX0	748.1 Da LogP 12.06 TPSA 134.4	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC…`
970	6ZKL	W5PUX0	394.4 Da LogP 3.70 TPSA 63.2	✓ Ro5	✓ Clean	`CC(=C)[C@H]1Cc2c(ccc3c2O[C@@H]4COc5cc(c(cc5[C@@…`
AYA	6ZKL	W5PUX0	131.1 Da LogP -0.40 TPSA 66.4	✓ Ro5	✓ Clean	`C[C@@H](C(=O)O)NC(=O)C`
CDL	6QC2	W5PUX0	1464.1 Da LogP 23.31 TPSA 242.6	3 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(…`
DCQ	6ZKC	W5PUX0	322.4 Da LogP 4.49 TPSA 52.6	✓ Ro5	Alert	`CCCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC)OC)C`
EHZ	6G2J	Q91YT0	584.7 Da LogP 3.04 TPSA 182.5	2 viol.	✓ Clean	`CCCCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H]…`
FES	7Q5Y	O66841	175.8 Da LogP 1.29 TPSA 0.0	✓ Ro5	✓ Clean	`S1[Fe]S[Fe]1`
FME	6ZKL	W5PUX0	177.2 Da LogP -0.06 TPSA 66.4	✓ Ro5	✓ Clean	`CSCC[C@@H](C(=O)O)NC=O`
HQH	6Q8O	Q56222	415.6 Da LogP 5.05 TPSA 71.6	1 viol.	✓ Clean	`C/C=C(\C)/[C@@H]([C@H](C)/C=C(\C)/C=C/C/C(=C/CC…`
HQK	6Q8X	Q56222	364.9 Da LogP 5.24 TPSA 34.9	1 viol.	✓ Clean	`CC(C)(C)c1ccc(cc1)CSC2=C(C(=O)N(N=C2)C(C)(C)C)Cl`
HQW	6Q8W	Q56222	397.4 Da LogP 4.66 TPSA 91.8	✓ Ro5	✓ Clean	`CC1=C(OC(=C(C1=O)C)OC)[C@H]2C/C(=C/C(=C/c3ccc(c…`
L3W	6SAQ	O66841	697.4 Da LogP -3.38 TPSA 354.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
MYR	6ZKF	W5PUX0	228.4 Da LogP 4.77 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)O`
PC1	6ZKU	W5PUX0	790.2 Da LogP 12.17 TPSA 111.2	2 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)([O-])…`
PNS	5LNK	W5PUX0	358.4 Da LogP -0.96 TPSA 145.2	1 viol.	✓ Clean	`CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O`
SMA	2YBB	Q56222	514.7 Da LogP 6.14 TPSA 87.4	2 viol.	✓ Clean	`C/C=C(\C)/C=C/C=C[C@@H]([C@@H](C)[C@H]([C@@H](C…`
UQ1	2YBB	Q56222	250.3 Da LogP 2.32 TPSA 52.6	✓ Ro5	Alert	`CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C`
ZMP	5LNK	W5PUX0	568.7 Da LogP 4.07 TPSA 162.3	1 viol.	✓ Clean	`CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(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
ZINC13522091	1.000	394.4 Da LogP 3.70 TPSA 63.2	✓ Ro5	✓ Clean	`C=C(C)[C@@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)…`
ZINC1529498	1.000	200.3 Da LogP 3.99 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)O`
ZINC1530417	1.000	228.4 Da LogP 4.77 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)O`
ZINC1530836	1.000	394.4 Da LogP 3.70 TPSA 63.2	✓ Ro5	✓ Clean	`C=C(C)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)c…`
ZINC1559692	1.000	250.3 Da LogP 2.32 TPSA 52.6	✓ Ro5	Alert	`COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O`
ZINC1628119	1.000	214.3 Da LogP 4.38 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)O`
ZINC2105913	1.000	397.4 Da LogP 4.66 TPSA 91.8	✓ Ro5	✓ Clean	`COc1oc([C@@H]2C/C(=C/C(C)=C/c3ccc([N+](=O)[O-])…`
ZINC2548962	1.000	394.4 Da LogP 3.70 TPSA 63.2	✓ Ro5	✓ Clean	`C=C(C)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)c…`
ZINC2575028	1.000	322.4 Da LogP 4.49 TPSA 52.6	✓ Ro5	Alert	`CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O`
ZINC3860715	1.000	394.4 Da LogP 3.70 TPSA 63.2	✓ Ro5	✓ Clean	`C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)c…`
ZINC3874884	1.000	394.4 Da LogP 3.70 TPSA 63.2	✓ Ro5	✓ Clean	`C=C(C)[C@@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)…`
ZINC3874885	1.000	394.4 Da LogP 3.70 TPSA 63.2	✓ Ro5	✓ Clean	`C=C(C)[C@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc…`
ZINC4025640	1.000	397.4 Da LogP 4.66 TPSA 91.8	✓ Ro5	✓ Clean	`COc1oc([C@H]2C/C(=C/C(C)=C/c3ccc([N+](=O)[O-])c…`
ZINC8660420	1.000	394.4 Da LogP 3.70 TPSA 63.2	✓ Ro5	✓ Clean	`C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)c…`
ZINC226792912	0.860	396.4 Da LogP 2.72 TPSA 80.3	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO…`
ZINC226792928	0.860	396.4 Da LogP 2.72 TPSA 80.3	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@H]1CO2…`
ZINC230121190	0.860	396.4 Da LogP 2.72 TPSA 80.3	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO…`
ZINC230121201	0.860	396.4 Da LogP 2.72 TPSA 80.3	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@H]1CO2…`
ZINC138457918	0.850	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCC(=O)O`
ZINC138458029	0.850	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCC(=O)O`
ZINC144395054	0.850	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCCC(=O)O`
ZINC14619628	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCCCCC(=O)O`
ZINC196749828	0.850	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCC(=O)O`
ZINC2113934076	0.850	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCCC(=O)O`
ZINC2113934082	0.850	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCCCC(=O)O`
ZINC2113934083	0.850	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CCCCC(=O)O`
ZINC2243670	0.850	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCC(=O)O`
ZINC2569203	0.850	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCC(=O)O`
ZINC4798470	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCCCC(=O)O`
ZINC5973005	0.850	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCC(=O)O`
ZINC71418182	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)CCCCC(=O)O`
ZINC79244776	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCCCCC(=O)O`
ZINC86037082	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CCCCCC(=O)O`
ZINC86037089	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CCCCCCC(=O)O`
ZINC86039283	0.850	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CCCCC(=O)O`
ZINC13813085	0.820	410.4 Da LogP 2.68 TPSA 83.5	✓ Ro5	✓ Clean	`C=C(CO)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)…`
ZINC13813088	0.820	410.4 Da LogP 2.68 TPSA 83.5	✓ Ro5	✓ Clean	`C=C(CO)[C@@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC…`
ZINC2115043	0.820	410.4 Da LogP 2.68 TPSA 83.5	✓ Ro5	✓ Clean	`C=C(CO)[C@@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC…`
ZINC36387001	0.820	410.4 Da LogP 2.68 TPSA 83.5	✓ Ro5	✓ Clean	`C=C(CO)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)…`
ZINC3947515	0.820	410.4 Da LogP 2.68 TPSA 83.5	✓ Ro5	✓ Clean	`C=C(CO)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)…`
ZINC2242696	0.810	273.3 Da LogP -1.39 TPSA 124.6	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C…`
ZINC2566274	0.810	344.4 Da LogP -1.89 TPSA 153.7	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C…`
ZINC2572098	0.810	202.2 Da LogP -0.90 TPSA 95.5	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O`
ZINC3160730	0.810	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCC(=O)O`
ZINC4582907	0.810	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCC(=O)O`
ZINC4727003	0.810	312.4 Da LogP 4.69 TPSA 71.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCC(=O)CCCCCCCC(=O)O`
ZINC5706638	0.810	344.4 Da LogP -1.89 TPSA 153.7	✓ Ro5	✓ Clean	`CC(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(…`
ZINC5706639	0.810	344.4 Da LogP -1.89 TPSA 153.7	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(…`
ZINC5706640	0.810	344.4 Da LogP -1.89 TPSA 153.7	✓ Ro5	✓ Clean	`CC(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=…`
ZINC86037074	0.810	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)CCCC(=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.