Protein profile

KP13_01147

NADP-dependent L-serine/L-allo-threonine dehydrogenase

Genome: KpKP13

Gene: AHE44729.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GMZ9

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Amino acids 260

Annotations 5

Features 26

PDB binders 5

Druggability 0.472

Overview

Basic information about this protein and its source genome.

Accession: KP13_01147
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE44729.1
Status: annotated
Amino acids: 260
Structure source: AlphaFold + ColabFold

1.1.1.298 1.1.1.381

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:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0035527 Catalysis of the reaction: 3-hydroxypropanoate + NADP+ = 3-oxopropanoate + H+ + NADPH.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 40.0
Human E-value: 1.65e-08
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 87.903
DEG E-value: 1.05e-167
Localization: Cytoplasmic
ColabFold pLDDT: 95.89

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 0.472

Structure A0A0H3GMZ9

Pocket Pocket 1

P2Rank 0.966

Structure A0A0H3GMZ9

Pocket Pocket 1

ColabFold model

FPocket 0.707 · Pocket 1

P2Rank 0.953 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 250 / 4744 genomes with a hit

Normalized 0.053

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 EC 3 GO

Enzyme Commission (EC)

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:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0035527 Catalysis of the reaction: 3-hydroxypropanoate + NADP+ = 3-oxopropanoate + H+ + NADPH.

Sequence Features

Domain/signature hits from InterPro and related databases.

26 records

Show feature table

Start	End	DB	Term	Name
84	95	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
84	95	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
158	177	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
158	177	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
132	148	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
132	148	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
179	196	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
179	196	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
213	233	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
213	233	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
13	30	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
13	30	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
145	173	ProSitePatterns	PS00061	Short-chain dehydrogenases/reductases family signature.
145	173	InterPro	IPR020904	Short-chain dehydrogenase/reductase, conserved site
12	257	CDD	cd05346	SDR_c5
13	242	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
13	242	InterPro	IPR036291	NAD(P)-binding domain superfamily
6	249	FunFam	G3DSA:3.40.50.720:FF:000047	NADP-dependent L-serine/L-allo-threonine dehydrogenase
1	259	PANTHER	PTHR42901	ALCOHOL DEHYDROGENASE
13	246	Gene3D	G3DSA:3.40.50.720	-
84	95	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
138	146	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
138	146	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
158	177	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
13	198	Pfam	PF00106	short chain dehydrogenase
13	198	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR

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_A0A0H3GMZ9	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_01147	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				0.472
18				0.314

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				31.36	0.938

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				0.707

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				28.79	0.927

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.

58 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
8X3	6IXJ	D3U1D9	126.1 Da LogP -1.13 TPSA 74.6	✓ Ro5	✓ Clean	`C(CS(=O)(=O)O)O`
EMO	2RH4	P16544	270.2 Da LogP 1.89 TPSA 94.8	✓ Ro5	Alert	`Cc1cc2c(c(c1)O)C(=O)c3c(cc(cc3O)O)C2=O`
ISZ	1XR3	P16544	135.1 Da LogP 1.25 TPSA 66.2	✓ Ro5	Alert	`[H]/N=N/C(=O)c1ccncc1`
MLH	6T65	V5VHN7	417.3 Da LogP 4.34 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c2cc(c(cc2n(c1CN(C)C)c3ccccc3)Br)O`
P4C	3EZL	Q3JRS9	324.4 Da LogP -0.72 TPSA 92.7	✓ Ro5	✓ Clean	`C(COCCOCCOCCOCCOCCOCC=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
DWT	Q53GQ0	8.27	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
DXH	Q53GQ0	7.27	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL4129274	Q53GQ0	—	851.5 Da LogP 4.76 TPSA 183.3	3 viol.	Alert	`C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOCCOCCOCC…`

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
ZINC1233995	1.000	417.3 Da LogP 4.34 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2cc(Br)c(O)cc12`
ZINC3824868	1.000	270.2 Da LogP 1.89 TPSA 94.8	✓ Ro5	Alert	`Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O`
ZINC8453886	0.849	431.3 Da LogP 4.65 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(-c2ccc(C)cc2)c2cc(Br)c(O)c…`
ZINC5222178	0.800	431.3 Da LogP 4.64 TPSA 43.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2cc(Br)c(OC)cc12`
ZINC704414	0.736	374.2 Da LogP 4.58 TPSA 51.5	✓ Ro5	✓ Clean	`CCOC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c(O)cc12`
ZINC4095655	0.735	284.3 Da LogP 2.19 TPSA 83.8	✓ Ro5	Alert	`COc1cc(O)cc2c1C(=O)c1c(O)cc(C)cc1C2=O`
ZINC1421880	0.727	338.4 Da LogP 3.57 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2ccc(O)cc12`
ZINC6041173	0.712	443.3 Da LogP 4.87 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN2CCCC2)n(-c2ccccc2)c2cc(Br)c(O)cc…`
ZINC755533	0.704	355.2 Da LogP 2.88 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(C)c2cc(Br)c(O)cc12`
ZINC3978794	0.697	284.3 Da LogP 2.19 TPSA 83.8	✓ Ro5	Alert	`COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O`
ZINC12413720	0.695	474.4 Da LogP 4.40 TPSA 57.9	✓ Ro5	Alert	`CCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2cc(Br)c(O)c(CN…`
ZINC208014413	0.694	488.4 Da LogP 4.71 TPSA 66.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CNCCN(CC)CC)n(-c2ccccc2)c2cc(Br)c(O…`
ZINC19818217	0.689	472.4 Da LogP 4.02 TPSA 57.9	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN2CCN(C)CC2)n(-c2ccccc2)c2cc(Br)c(…`
ZINC3861630	0.688	254.2 Da LogP 2.18 TPSA 74.6	✓ Ro5	Alert	`Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O`
ZINC19790628	0.677	459.3 Da LogP 4.11 TPSA 63.9	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN2CCOCC2)n(-c2ccccc2)c2cc(Br)c(O)c…`
ZINC14760847	0.667	286.2 Da LogP 1.59 TPSA 115.1	✓ Ro5	Alert	`Cc1cc2c(c(O)c1O)C(=O)c1c(O)cc(O)cc1C2=O`
ZINC5277130	0.656	238.2 Da LogP 2.48 TPSA 54.4	✓ Ro5	Alert	`Cc1cc(O)c2c(c1)C(=O)c1ccccc1C2=O`
ZINC23549818	0.656	473.4 Da LogP 4.87 TPSA 60.8	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(-c2ccc(C)cc2)c2cc(Br)c(OC(…`
ZINC629257	0.650	417.3 Da LogP 4.46 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)c2ccccc2)n(C)c2cc(Br)c(O)cc12`
ZINC978600	0.650	380.4 Da LogP 3.79 TPSA 60.8	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2ccc(OC(C)=O)cc…`
ZINC19371069	0.646	497.4 Da LogP 3.92 TPSA 81.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN2CCN(CC#N)CC2)n(-c2ccccc2)c2cc(Br…`
ZINC1428625	0.639	423.4 Da LogP 4.85 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(C2CCCCC2)c2cc(Br)c(O)cc12`
ZINC4098655	0.629	304.7 Da LogP 2.54 TPSA 94.8	✓ Ro5	Alert	`Cc1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O`
ZINC1732765	0.625	246.3 Da LogP -2.20 TPSA 108.7	✓ Ro5	✓ Clean	`O=S(=O)(CCO)CCS(=O)(=O)CCO`
ZINC5461939	0.618	286.2 Da LogP 1.59 TPSA 115.1	✓ Ro5	Alert	`Cc1cc(O)c2c(c1O)C(=O)c1cc(O)cc(O)c1C2=O`
ZINC14814143	0.595	284.3 Da LogP 2.19 TPSA 83.8	✓ Ro5	Alert	`COc1c(O)ccc2c1C(=O)c1c(O)cc(C)cc1C2=O`
ZINC13481200	0.594	240.2 Da LogP 1.87 TPSA 74.6	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2c(O)cc(O)cc21`
ZINC4044725	0.590	404.3 Da LogP 4.40 TPSA 60.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(COc2ccccc2)n(C)c2cc(Br)c(O)cc12`
ZINC3977762	0.588	300.2 Da LogP 1.28 TPSA 132.1	✓ Ro5	Alert	`O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O`
ZINC5812872	0.588	286.2 Da LogP 1.07 TPSA 115.1	✓ Ro5	Alert	`O=C1c2cc(O)cc(O)c2C(=O)c2c(O)cc(CO)cc21`
ZINC6070245	0.588	256.3 Da LogP 2.25 TPSA 77.8	✓ Ro5	✓ Clean	`Cc1cc(O)c2c(c1)Cc1cc(O)cc(O)c1C2=O`
ZINC55501699	0.585	472.4 Da LogP 4.15 TPSA 57.9	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN2CCN(c3ccccc3)CC2)n(C)c2cc(Br)c(O…`
ZINC141045875	0.583	250.3 Da LogP -0.10 TPSA 63.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCC=O`
ZINC862728	0.581	452.3 Da LogP 3.80 TPSA 85.6	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CS(=O)(=O)c2ccccc2)n(C)c2cc(Br)c(O)…`
ZINC12501520	0.579	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC14760863	0.579	300.3 Da LogP 1.90 TPSA 104.1	✓ Ro5	Alert	`COc1c(O)c(C)cc2c1C(=O)c1c(O)cc(O)cc1C2=O`
ZINC3874716	0.579	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769	0.579	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548	0.579	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC5178829	0.579	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830	0.579	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC6070262	0.579	314.2 Da LogP 1.59 TPSA 132.1	✓ Ro5	Alert	`Cc1cc2c(c(O)c1C(=O)O)C(=O)c1c(O)cc(O)cc1C2=O`
ZINC755639	0.576	383.3 Da LogP 3.66 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(CC)CC)n(C)c2cc(Br)c(O)cc12`
ZINC977839	0.576	388.3 Da LogP 4.89 TPSA 40.5	✓ Ro5	✓ Clean	`CCOC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c(OC)cc12`
ZINC139921043	0.571	436.3 Da LogP 4.13 TPSA 68.5	✓ Ro5	✓ Clean	`CCOC(=O)c1c(C[S@@](=O)c2ccccc2)n(C)c2cc(Br)c(O)…`
ZINC139921166	0.571	436.3 Da LogP 4.13 TPSA 68.5	✓ Ro5	✓ Clean	`CCOC(=O)c1c(C[S@](=O)c2ccccc2)n(C)c2cc(Br)c(O)c…`
ZINC2940827	0.571	417.3 Da LogP 4.11 TPSA 63.5	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CNCc2ccccc2)n(C)c2cc(Br)c(O)cc12`
ZINC14819806	0.568	314.3 Da LogP 1.50 TPSA 115.1	✓ Ro5	Alert	`C[C@@H](O)Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O`
ZINC31163880	0.568	330.3 Da LogP 0.99 TPSA 135.3	✓ Ro5	Alert	`C[C@@H](O)[C@@H](O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc…`
ZINC31163884	0.568	330.3 Da LogP 0.99 TPSA 135.3	✓ Ro5	Alert	`C[C@H](O)[C@@H](O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(…`

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.