Protein profile

PA0582

dihydroneopterin aldolase

Genome: NC_002516.2

Gene: folB PA0582 Structure source: AlphaFold UniProt Q9I5V5

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Amino acids 117

Annotations 7

Features 14

PDB binders 10

Druggability 0.61

Overview

Basic information about this protein and its source genome.

Accession: PA0582
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: folB PA0582
Status: annotated
Amino acids: 117
Structure source: AlphaFold

4.1.2.25

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0004150 Catalysis of the reaction: 2-amino-4-hydroxy-6-(D-erythro-1,2,3-trihydroxypropyl)-7,8-dihydropteridine = 2-amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine + glycolaldehyde. GO:0016853 Catalysis of the geometric or structural changes within one molecule. Isomerase is the systematic name for any enzyme of EC class 5. GO:0046656 The chemical reactions and pathways resulting in the formation of folic acid, pteroylglutamic acid. GO:0046654 The chemical reactions and pathways resulting in the formation of tetrahydrofolate, 5,6,7,8-tetrahydrofolic acid, a folate derivative bearing additional hydrogens on the pterin group. GO:0006760 The chemical reactions and pathways involving a folic acid-containing compound, i.e. any of a group of heterocyclic compounds based on the pteroic acid skeleton conjugated with one or more L-glutamic acid or L-glutamate units.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: Cytoplasmic

Selected Druggability evidence

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 0.61

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 6 GO

Enzyme Commission (EC)

4.1.2.25

Gene Ontology (GO)

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0004150 Catalysis of the reaction: 2-amino-4-hydroxy-6-(D-erythro-1,2,3-trihydroxypropyl)-7,8-dihydropteridine = 2-amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine + glycolaldehyde.
GO:0016853 Catalysis of the geometric or structural changes within one molecule. Isomerase is the systematic name for any enzyme of EC class 5.
GO:0046656 The chemical reactions and pathways resulting in the formation of folic acid, pteroylglutamic acid.
GO:0046654 The chemical reactions and pathways resulting in the formation of tetrahydrofolate, 5,6,7,8-tetrahydrofolic acid, a folate derivative bearing additional hydrogens on the pterin group.
GO:0006760 The chemical reactions and pathways involving a folic acid-containing compound, i.e. any of a group of heterocyclic compounds based on the pteroic acid skeleton conjugated with one or more L-glutamic acid or L-glutamate units.

Sequence Features

Domain/signature hits from InterPro and related databases.

14 records

Show feature table

Start	End	DB	Term	Name
1	115	CDD	cd00534	DHNA_DHNTPE
1	115	InterPro	IPR006157	Dihydroneopterin aldolase/epimerase domain
1	115	Gene3D	G3DSA:3.30.1130.10	-
1	115	InterPro	IPR043133	GTP cyclohydrolase I, C-terminal/NADPH-dependent 7-cyano-7-deazaguanine reductase
1	115	NCBIfam	TIGR00526	FolB domain
2	114	PANTHER	PTHR42844	DIHYDRONEOPTERIN ALDOLASE 1-RELATED
2	114	InterPro	IPR006156	Dihydroneopterin aldolase
4	113	Pfam	PF02152	Dihydroneopterin aldolase
4	113	InterPro	IPR006157	Dihydroneopterin aldolase/epimerase domain
2	114	NCBIfam	TIGR00525	dihydroneopterin aldolase
1	115	SUPERFAMILY	SSF55620	Tetrahydrobiopterin biosynthesis enzymes-like
4	114	SMART	SM00905	FolB_2
4	114	InterPro	IPR006157	Dihydroneopterin aldolase/epimerase domain
1	117	FunFam	G3DSA:3.30.1130.10:FF:000002	7,8-dihydroneopterin aldolase

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

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Structural evidence

0 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA0582	AlphaFold	—	—	full sequence	—	Viewing

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
2				0.61

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.

61 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
204	1RRY	P56740	183.2 Da LogP -0.06 TPSA 98.3	✓ Ro5	✓ Clean	`CCOC(=O)c1cnc(nc1O)N`
209	1RS2	P56740	195.2 Da LogP -1.46 TPSA 98.7	✓ Ro5	✓ Clean	`CN1c2c(nc([nH]2)N)C(=O)N(C1=O)C`
977	1RSI	P56740	266.1 Da LogP 2.19 TPSA 72.0	✓ Ro5	✓ Clean	`c1ccc(cc1)c2c(c(nc(n2)N)O)Br`
9MG	1RRW	P56740	165.2 Da LogP -0.35 TPSA 89.8	✓ Ro5	✓ Clean	`Cn1cnc2c1nc(nc2O)N`
A45	1RRI	P56740	272.2 Da LogP 0.20 TPSA 140.0	✓ Ro5	✓ Clean	`c1cc(cc(c1)n2nc3c(n2)nc(nc3O)N)C(=O)O`
NEU	5F3M	A0A6L7HSV1	253.2 Da LogP -2.32 TPSA 158.2	✓ Ro5	✓ Clean	`c1c(nc2c(n1)N=C(NC2=O)N)[C@@H]([C@@H](CO)O)O`
NPR	1U68	P56740	255.2 Da LogP -2.44 TPSA 156.8	1 viol.	✓ Clean	`C1C(=NC2=C(N1)NC(=NC2=O)N)[C@@H]([C@@H](CO)O)O`
PE0	6OJO	A0A5P8YJX5	163.1 Da LogP -0.70 TPSA 97.5	✓ Ro5	✓ Clean	`c1cnc2c(n1)C(=O)NC(=N2)N`
PH2	2DHN	P56740	195.2 Da LogP -1.16 TPSA 116.4	✓ Ro5	✓ Clean	`C1C(=NC2=C(N1)N=C(NC2=O)N)CO`
PSB	1RSD	P56740	499.6 Da LogP 3.07 TPSA 152.1	✓ Ro5	✓ Clean	`c1ccc(c(c1)CNC(=O)c2cccc(c2)n3nc4c(n3)nc(nc4O)N…`

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
45P	P56740	7.17	430.3 Da LogP 2.74 TPSA 131.8	✓ Ro5	✓ Clean	`c1cc(cc(c1)n2nc3c(n2)nc(nc3O)N)C(=O)NCc4cc(cc(c…`

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
ZINC6535065	1.000	272.2 Da LogP 0.20 TPSA 140.0	✓ Ro5	✓ Clean	`Nc1nc(O)c2nn(-c3cccc(C(=O)O)c3)nc2n1`
ZINC13559919	0.738	430.3 Da LogP 2.32 TPSA 131.6	✓ Ro5	✓ Clean	`Nc1nc2nn(-c3cccc(C(=O)NCc4cc(Cl)cc(Cl)c4)c3)nc2…`
ZINC95626952	0.714	201.6 Da LogP 0.89 TPSA 78.1	✓ Ro5	✓ Clean	`CCOC(=O)c1cnc(N)nc1Cl`
ZINC39307181	0.694	211.2 Da LogP 0.63 TPSA 87.3	✓ Ro5	✓ Clean	`CCOC(=O)c1cnc(N)nc1OCC`
ZINC98181185	0.694	212.2 Da LogP 0.76 TPSA 81.5	✓ Ro5	✓ Clean	`CCOC(=O)c1cnc(OCC)nc1O`
ZINC50103061	0.684	246.2 Da LogP 0.82 TPSA 98.1	✓ Ro5	✓ Clean	`CCOC(=O)c1cnc(-c2ncccn2)nc1O`
ZINC50103077	0.684	212.2 Da LogP 0.51 TPSA 81.5	✓ Ro5	✓ Clean	`CCOC(=O)c1cnc(COC)nc1O`
ZINC8580909	0.683	228.2 Da LogP 0.50 TPSA 102.7	✓ Ro5	✓ Clean	`Nc1nc(O)c2nn(-c3ccccc3)nc2n1`
ZINC5807319	0.674	284.3 Da LogP -1.18 TPSA 132.2	✓ Ro5	✓ Clean	`CSc1nc2ncc([C@H](O)[C@H](O)CO)nc2c(=O)[nH]1`
ZINC5807320	0.674	284.3 Da LogP -1.18 TPSA 132.2	✓ Ro5	✓ Clean	`CSc1nc2ncc([C@H](O)[C@@H](O)CO)nc2c(=O)[nH]1`
ZINC5807321	0.674	284.3 Da LogP -1.18 TPSA 132.2	✓ Ro5	✓ Clean	`CSc1nc2ncc([C@@H](O)[C@H](O)CO)nc2c(=O)[nH]1`
ZINC5807322	0.674	284.3 Da LogP -1.18 TPSA 132.2	✓ Ro5	✓ Clean	`CSc1nc2ncc([C@@H](O)[C@@H](O)CO)nc2c(=O)[nH]1`
ZINC34333205	0.658	209.2 Da LogP 1.36 TPSA 78.1	✓ Ro5	✓ Clean	`CCOC(=O)c1cnc(N)nc1C(C)C`
ZINC82237	0.658	209.2 Da LogP 1.19 TPSA 78.1	✓ Ro5	✓ Clean	`CCCc1nc(N)ncc1C(=O)OCC`
ZINC1705421	0.644	271.2 Da LogP 0.07 TPSA 145.8	✓ Ro5	✓ Clean	`Nc1nc(N)c2nn(-c3ccc(C(=O)O)cc3)nc2n1`
ZINC16158477	0.641	236.1 Da LogP 1.38 TPSA 72.3	✓ Ro5	✓ Clean	`CCOC(=O)c1cnc(C(F)(F)F)nc1O`
ZINC17861701	0.641	228.3 Da LogP 1.47 TPSA 72.3	✓ Ro5	✓ Clean	`CCOC(=O)c1cnc(SCC)nc1O`
ZINC230391474	0.641	217.2 Da LogP 1.17 TPSA 78.1	✓ Ro5	✓ Clean	`CCOC(=O)c1cnc(N)nc1C(F)F`
ZINC38537307	0.641	246.2 Da LogP -0.24 TPSA 106.5	✓ Ro5	✓ Clean	`CCOC(=O)c1cnc(S(C)(=O)=O)nc1O`
ZINC81967	0.641	235.2 Da LogP 1.25 TPSA 78.1	✓ Ro5	✓ Clean	`CCOC(=O)c1cnc(N)nc1C(F)(F)F`
ZINC95760911	0.641	211.2 Da LogP -0.14 TPSA 98.3	✓ Ro5	✓ Clean	`CCOC(=O)c1cnc(CCN)nc1O`
ZINC34284404	0.636	284.5 Da LogP 3.14 TPSA 51.8	✓ Ro5	✓ Clean	`Nc1nc(Cl)c(Br)c(-c2ccccc2)n1`
ZINC50103049	0.634	245.2 Da LogP 1.42 TPSA 85.2	✓ Ro5	✓ Clean	`CCOC(=O)c1cnc(-c2ccncc2)nc1O`
ZINC2362801646	0.625	232.2 Da LogP 1.47 TPSA 72.3	✓ Ro5	✓ Clean	`CCOC(=O)c1cnc(C(C)(F)F)nc1O`
ZINC953032322	0.625	210.2 Da LogP -0.05 TPSA 90.1	✓ Ro5	✓ Clean	`CCOC(=O)c1cnc(N)nc1CNC`
ZINC39243758	0.619	278.7 Da LogP 2.68 TPSA 72.3	✓ Ro5	✓ Clean	`CCOC(=O)c1cnc(-c2ccc(Cl)cc2)nc1O`
ZINC3869856	0.614	255.2 Da LogP -2.44 TPSA 156.8	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)N=C([C@@H](O)[C@H](O)CO)CN2`
ZINC4096578	0.614	255.2 Da LogP -2.44 TPSA 156.8	1 viol.	✓ Clean	`Nc1nc2c(c(=O)[nH]1)N=C([C@H](O)[C@H](O)CO)CN2`
ZINC1724224	0.610	243.3 Da LogP 1.90 TPSA 78.1	✓ Ro5	✓ Clean	`CCOC(=O)c1cnc(N)nc1-c1ccccc1`
ZINC253537496	0.610	242.3 Da LogP 0.01 TPSA 110.4	✓ Ro5	✓ Clean	`CCOC(=O)c1cnc(NC(N)=S)nc1O`
ZINC103562712	0.605	237.2 Da LogP 0.20 TPSA 136.6	✓ Ro5	✓ Clean	`C/C(O)=C(/O)C1=Nc2c(nc(N)[nH]c2=O)NC1`
ZINC8581260	0.600	248.2 Da LogP -0.02 TPSA 72.7	✓ Ro5	✓ Clean	`Cn1c(=O)c2nc(C(F)(F)F)[nH]c2n(C)c1=O`
ZINC14420733	0.587	237.2 Da LogP -1.29 TPSA 138.0	✓ Ro5	✓ Clean	`C[C@@H](O)[C@@H](O)c1cnc2c(=O)[nH]c(N)nc2n1`
ZINC17994680	0.587	237.2 Da LogP -1.29 TPSA 138.0	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H](O)c1cnc2c(=O)[nH]c(N)nc2n1`
ZINC18036401	0.587	237.2 Da LogP -1.29 TPSA 138.0	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](O)c1cnc2c(=O)[nH]c(N)nc2n1`
ZINC4996994	0.586	262.3 Da LogP 2.98 TPSA 77.8	✓ Ro5	✓ Clean	`Nc1nc(-c2ccccc2)c(N)c(-c2ccccc2)n1`
ZINC100042632	0.583	225.2 Da LogP -1.13 TPSA 115.8	✓ Ro5	✓ Clean	`Cn1c(=O)c2nc([N+](=O)[O-])[nH]c2n(C)c1=O`
ZINC1694212	0.583	217.2 Da LogP 0.96 TPSA 69.6	✓ Ro5	✓ Clean	`Cn1cnc2c(C(F)(F)F)nc(N)nc21`
ZINC17380894	0.583	220.2 Da LogP -0.16 TPSA 72.7	✓ Ro5	✓ Clean	`Cn1c(=O)c2nc(C3CC3)[nH]c2n(C)c1=O`
ZINC38478272	0.583	280.1 Da LogP 2.50 TPSA 61.0	✓ Ro5	✓ Clean	`COc1nc(N)nc(-c2ccccc2)c1Br`
ZINC39318966	0.583	212.2 Da LogP 1.30 TPSA 95.8	✓ Ro5	✓ Clean	`N#Cc1c(O)nc(N)nc1-c1ccccc1`
ZINC7996491	0.583	297.2 Da LogP 3.33 TPSA 46.0	✓ Ro5	✓ Clean	`CSc1nc(O)c(Br)c(-c2ccccc2)n1`
ZINC8616382	0.583	418.4 Da LogP -3.00 TPSA 185.8	1 viol.	✓ Clean	`Cn1c(=O)c2nc([C@H](O)[C@H](O)c3nc4c(=O)n(C)c(=O…`
ZINC16939455	0.579	240.2 Da LogP 0.54 TPSA 98.6	✓ Ro5	✓ Clean	`CCOC(=O)c1cnc(O)nc1C(=O)OCC`
ZINC309222884	0.571	239.3 Da LogP 1.16 TPSA 98.3	✓ Ro5	✓ Clean	`CCOC(=O)c1csc2nc(N)nc(O)c12`
ZINC4823107	0.569	328.3 Da LogP 1.05 TPSA 145.5	✓ Ro5	✓ Clean	`Nc1nc2c(c(=O)[nH]1)N=C(CCNc1ccc(C(=O)O)cc1)CN2`
ZINC100137045	0.568	450.4 Da LogP -2.65 TPSA 179.5	1 viol.	✓ Clean	`Cn1c(=O)c2nc(CS(=O)(=O)Cc3nc4c(=O)n(C)c(=O)n(C)…`
ZINC17004755	0.568	412.4 Da LogP -2.31 TPSA 170.1	1 viol.	✓ Clean	`Cn1c(=O)c2nc(/C=N/N=C/c3nc4c(=O)n(C)c(=O)n(C)c4…`
ZINC17380887	0.568	220.2 Da LogP -0.01 TPSA 72.7	✓ Ro5	✓ Clean	`C/C=C\c1nc2c(=O)n(C)c(=O)n(C)c2[nH]1`
ZINC8616386	0.568	412.4 Da LogP -2.31 TPSA 170.1	1 viol.	✓ Clean	`Cn1c(=O)c2nc(/C=N\N=C/c3nc4c(=O)n(C)c(=O)n(C)c4…`

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.