Protein profile

KP13_01858

Aspartate 1-decarboxylase

Genome: KpKP13

Gene: AHE46298.1 panD Structure source: AlphaFold + ColabFold UniProt A0A0H3GRW9

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Amino acids 126

Annotations 2

Features 15

PDB binders 10

Druggability 0.234

Overview

Basic information about this protein and its source genome.

Accession: KP13_01858
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE46298.1 panD
Status: annotated
Amino acids: 126
Structure source: AlphaFold + ColabFold

GO:0004068 Catalysis of the reaction: L-aspartate = beta-alanine + CO2. GO:0006523 The chemical reactions and pathways resulting in the formation of alanine, 2-aminopropanoic acid.

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 (%): 48.673
DEG E-value: 8.54e-38
Localization: Unknown
ColabFold pLDDT: 97.59

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 0.234

Structure A0A0H3GRW9

Pocket Pocket 4

P2Rank

Structure A0A0H3GRW9

Pocket No pockets

ColabFold model

FPocket 0.352 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 193 / 4744 genomes with a hit

Normalized 0.041

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0004068 Catalysis of the reaction: L-aspartate = beta-alanine + CO2.
GO:0006523 The chemical reactions and pathways resulting in the formation of alanine, 2-aminopropanoic acid.

Sequence Features

Domain/signature hits from InterPro and related databases.

15 records

Show feature table

Start	End	DB	Term	Name
1	126	Hamap	MF_00446	Aspartate 1-decarboxylase [panD].
1	126	InterPro	IPR003190	Aspartate decarboxylase
2	112	CDD	cd06919	Asp_decarbox
2	112	InterPro	IPR003190	Aspartate decarboxylase
1	126	NCBIfam	TIGR00223	aspartate 1-decarboxylase
1	124	PANTHER	PTHR21012	ASPARTATE 1-DECARBOXYLASE
1	124	InterPro	IPR003190	Aspartate decarboxylase
1	121	SUPERFAMILY	SSF50692	ADC-like
1	121	InterPro	IPR009010	Aspartate decarboxylase-like domain superfamily
1	114	Pfam	PF02261	Aspartate decarboxylase
1	114	InterPro	IPR003190	Aspartate decarboxylase
1	126	Gene3D	G3DSA:2.40.40.20	-
1	125	PIRSF	PIRSF006246	ADC
1	125	InterPro	IPR003190	Aspartate decarboxylase
1	126	FunFam	G3DSA:2.40.40.20:FF:000004	Aspartate 1-decarboxylase

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_A0A0H3GRW9	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_01858	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
4				0.234

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				0.352

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.

60 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
74C	5LS7	P0A790	15.0 Da LogP 0.45 TPSA 0.0	✓ Ro5	✓ Clean	`[CH3]`
CO2	5LS7	P0A790	44.0 Da LogP -0.58 TPSA 34.1	✓ Ro5	✓ Clean	`C(=O)=O`
FUM	2EEO	Q5SKN7	116.1 Da LogP -0.29 TPSA 74.6	✓ Ro5	✓ Clean	`C(=C/C(=O)O)\C(=O)O`
MLA	1PQH	P0A790	104.1 Da LogP -0.45 TPSA 74.6	✓ Ro5	✓ Clean	`C(C(=O)O)C(=O)O`
MLI	4AZD	P0A790	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
NMJ	6P02	P9WIL3	158.5 Da LogP 0.83 TPSA 63.1	✓ Ro5	✓ Clean	`c1c(nc(cn1)Cl)C(=O)O`
NSN	1UHE	P56065	201.2 Da LogP -4.99 TPSA 140.3	✓ Ro5	✓ Clean	`CC(=[NH+][C@@H](CC(=O)[O-])C(=O)N)C(=O)N`
PYR	6OYY	P9WIL3	88.1 Da LogP -0.34 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)C(=O)O`
TLA	6P1Y	P9WIL3	150.1 Da LogP -2.12 TPSA 115.1	✓ Ro5	✓ Clean	`[C@@H]([C@H](C(=O)O)O)(C(=O)O)O`
VGL	6OYY	P9WIL3	124.1 Da LogP 0.17 TPSA 63.1	✓ Ro5	✓ Clean	`c1cnc(cn1)C(=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).

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
ZINC12359024	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O`
ZINC13533920	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC1532740	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O`
ZINC1549593	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC2013424	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O`
ZINC3581021	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC3860635	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O`
ZINC5783661	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O`
ZINC6072527	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC84307856	0.593	203.0 Da LogP 0.94 TPSA 63.1	✓ Ro5	✓ Clean	`O=C(O)c1cncc(Br)n1`
ZINC1560405156	0.588	208.1 Da LogP -1.79 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)/C(O)=C(\O)[C@H](O)[C@H](O)C(=O)O`
ZINC1560405157	0.588	208.1 Da LogP -1.79 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)/C(O)=C(/O)[C@H](O)[C@H](O)C(=O)O`
ZINC19092924	0.581	211.7 Da LogP 1.37 TPSA 46.1	✓ Ro5	✓ Clean	`O=C(c1cncc(Cl)n1)N1CCCC1`
ZINC20357720	0.581	228.2 Da LogP 1.41 TPSA 80.1	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1C(=O)c1cnccn1`
ZINC19092105	0.563	225.7 Da LogP 1.76 TPSA 46.1	✓ Ro5	✓ Clean	`O=C(c1cncc(Cl)n1)N1CCCCC1`
ZINC211537376	0.563	234.6 Da LogP 2.50 TPSA 63.1	✓ Ro5	✓ Clean	`O=C(O)c1cncc(-c2ccc(Cl)cc2)n1`
ZINC2749775	0.552	272.3 Da LogP -0.57 TPSA 109.8	✓ Ro5	✓ Clean	`O=C(NCCNC(=O)c1cnccn1)c1cnccn1`
ZINC20496347	0.548	219.3 Da LogP 1.88 TPSA 46.1	✓ Ro5	✓ Clean	`O=C(c1cnccn1)N1CCCCCCC1`
ZINC5705248	0.548	205.3 Da LogP 1.49 TPSA 46.1	✓ Ro5	✓ Clean	`O=C(c1cnccn1)N1CCCCCC1`
ZINC69048726	0.548	201.2 Da LogP 1.24 TPSA 76.0	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2cnccn2)cn1`
ZINC12360654	0.545	207.2 Da LogP 1.30 TPSA 76.0	✓ Ro5	✓ Clean	`O=C(O)c1csc(-c2cnccn2)n1`
ZINC26423456	0.543	250.2 Da LogP 0.88 TPSA 105.1	✓ Ro5	✓ Clean	`O=C(O)c1csc(NC(=O)c2cnccn2)n1`
ZINC2580774	0.531	216.3 Da LogP 2.41 TPSA 42.9	✓ Ro5	✓ Clean	`O=C(Sc1ccccc1)c1cnccn1`
ZINC19092635	0.529	227.7 Da LogP 0.60 TPSA 55.3	✓ Ro5	✓ Clean	`O=C(c1cncc(Cl)n1)N1CCOCC1`
ZINC19092951	0.529	240.7 Da LogP 0.52 TPSA 49.3	✓ Ro5	✓ Clean	`CN1CCN(C(=O)c2cncc(Cl)n2)CC1`
ZINC4749098	0.529	243.2 Da LogP 1.43 TPSA 92.2	✓ Ro5	✓ Clean	`O=C(O)c1ccc(NC(=O)c2cnccn2)cc1`
ZINC71250791	0.517	236.5 Da LogP 2.20 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(O)c1cc(Br)cc(Cl)n1`
ZINC238854040	0.516	202.2 Da LogP -0.42 TPSA 97.2	✓ Ro5	✓ Clean	`CS(=O)(=O)c1cncc(C(=O)O)n1`
ZINC26423811	0.516	200.2 Da LogP 1.84 TPSA 63.1	✓ Ro5	✓ Clean	`O=C(O)c1cncc(-c2ccccc2)n1`
ZINC2747329	0.516	300.3 Da LogP 0.21 TPSA 109.8	✓ Ro5	✓ Clean	`O=C(NCCCCNC(=O)c1cnccn1)c1cnccn1`
ZINC2747452	0.516	286.3 Da LogP -0.18 TPSA 109.8	✓ Ro5	✓ Clean	`O=C(NCCCNC(=O)c1cnccn1)c1cnccn1`
ZINC19092783	0.515	205.2 Da LogP 0.28 TPSA 63.2	✓ Ro5	✓ Clean	`O=C1CCN(C(=O)c2cnccn2)CC1`
ZINC40542019	0.515	209.3 Da LogP 0.67 TPSA 46.1	✓ Ro5	✓ Clean	`O=C(c1cnccn1)N1CCSCC1`
ZINC52508253	0.515	201.6 Da LogP 0.76 TPSA 55.3	✓ Ro5	✓ Clean	`CON(C)C(=O)c1cncc(Cl)n1`
ZINC54792854	0.515	202.2 Da LogP 0.63 TPSA 88.9	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(-c2cnccn2)n1`
ZINC74212868	0.515	201.2 Da LogP 1.24 TPSA 76.0	✓ Ro5	✓ Clean	`O=C(O)c1cccc(-c2cnccn2)n1`
ZINC79435988	0.515	209.2 Da LogP -0.32 TPSA 83.4	✓ Ro5	✓ Clean	`CN(CC(=O)O)CC(=O)c1cnccn1`
ZINC96047318	0.515	366.4 Da LogP 1.43 TPSA 92.2	✓ Ro5	✓ Clean	`O=C(c1cnccn1)N1CCC2(CC1)CCN(C(=O)c1cnccn1)CC2`
ZINC98181313	0.515	268.1 Da LogP 3.04 TPSA 54.9	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Cl)cc1)c1cncc(Cl)n1`
ZINC21953682	0.514	235.2 Da LogP 0.41 TPSA 83.4	✓ Ro5	✓ Clean	`O=C(O)C1CCN(C(=O)c2cnccn2)CC1`
ZINC138079998	0.500	212.0 Da LogP 1.41 TPSA 37.3	✓ Ro5	✓ Clean	`C=C(I)CC(=O)O`
ZINC146844160	0.500	237.4 Da LogP 1.59 TPSA 63.1	✓ Ro5	✓ Clean	`O=C(O)c1cnc(Cl)c(Br)n1`
ZINC20280834	0.500	221.2 Da LogP 0.17 TPSA 83.4	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CCCN1C(=O)c1cnccn1`
ZINC211537270	0.500	234.6 Da LogP 2.50 TPSA 63.1	✓ Ro5	✓ Clean	`O=C(O)c1cncc(-c2cccc(Cl)c2)n1`
ZINC2755537	0.500	328.4 Da LogP 0.99 TPSA 109.8	✓ Ro5	✓ Clean	`O=C(NCCCCCCNC(=O)c1cnccn1)c1cnccn1`
ZINC375500	0.500	326.4 Da LogP 0.74 TPSA 109.8	✓ Ro5	✓ Clean	`O=C(NC1CCC(NC(=O)c2cnccn2)CC1)c1cnccn1`
ZINC37658100	0.500	218.6 Da LogP 2.36 TPSA 42.9	✓ Ro5	✓ Clean	`O=C(c1ccc(Cl)cc1)c1cnccn1`
ZINC96053972	0.500	324.3 Da LogP 0.11 TPSA 92.2	✓ Ro5	✓ Clean	`O=C(c1cnccn1)N1CC2CN(C(=O)c3cnccn3)CC2C1`
ZINC98181293	0.500	247.7 Da LogP 2.06 TPSA 54.9	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)c1cncc(Cl)n1`
ZINC98181377	0.500	302.5 Da LogP 3.69 TPSA 54.9	✓ Ro5	✓ Clean	`O=C(Nc1c(Cl)cccc1Cl)c1cncc(Cl)n1`

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.