Protein profile

PA4996

bifunctional heptose 7-phosphate kinase/heptose 1-phosphate adenyltransferase

Genome: NC_002516.2

Gene: PA4996 hldE rfaE Structure source: AlphaFold UniProt Q9HUG9
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Amino acids 474
Annotations 12
Features 26
PDB binders 6
Druggability 0.401

Overview

Basic information about this protein and its source genome.

Accession
PA4996
Assembly
Pseudomonas aeruginosa PAO1, complete genome
Gene
PA4996 hldE rfaE
Status
annotated
Amino acids
474
Structure source
AlphaFold
GO
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0033785 Catalysis of the reaction: D-alpha,beta-D-heptose-7-phosphate + ATP = D-beta-D-heptose-1,7-bisphosphate + ADP. GO:0033786 Catalysis of the reaction: D-beta-D-heptose-1-phosphate + ATP = ADP-D-glycero-D-manno-heptose. GO:0016773 Catalysis of the transfer of a phosphorus-containing group from one compound (donor) to an alcohol group (acceptor). GO:0097171 The chemical reactions and pathways resulting in the formation of ADP-L-glycero-beta-D-manno-heptose, an ADP-L-glycero-D-manno-heptose having beta-configuration at the anomeric centre of the heptose. ADP-L-glycero-beta-D-manno-heptose (also called ADP-L-beta-D-heptose or ADP-L-glycero-D-manno-heptose) is a nucleotide-sugar precursor of the inner core lipopolysaccharide (LPS) from D-glycero-beta-D-manno-heptose 7-phosphate.

Target profile

Computed evidence for target prioritization.

Human off-target
hit
Human identity (%)
53.846
Human E-value
1.6e-06
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 0.401
Structure –
Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

12 GO

Gene Ontology (GO)

12
  • GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
  • GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
  • GO:0033785 Catalysis of the reaction: D-alpha,beta-D-heptose-7-phosphate + ATP = D-beta-D-heptose-1,7-bisphosphate + ADP.
  • GO:0033786 Catalysis of the reaction: D-beta-D-heptose-1-phosphate + ATP = ADP-D-glycero-D-manno-heptose.
  • GO:0016773 Catalysis of the transfer of a phosphorus-containing group from one compound (donor) to an alcohol group (acceptor).
  • GO:0097171 The chemical reactions and pathways resulting in the formation of ADP-L-glycero-beta-D-manno-heptose, an ADP-L-glycero-D-manno-heptose having beta-configuration at the anomeric centre of the heptose. ADP-L-glycero-beta-D-manno-heptose (also called ADP-L-beta-D-heptose or ADP-L-glycero-D-manno-heptose) is a nucleotide-sugar precursor of the inner core lipopolysaccharide (LPS) from D-glycero-beta-D-manno-heptose 7-phosphate.
  • GO:0009244 The chemical reactions and pathways resulting in the formation of the core region of bacterial lipopolysaccharides, which contains ten saccharide residues.
  • GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.
  • GO:0005975 The chemical reactions and pathways involving carbohydrates, any of a group of organic compounds based of the general formula Cx(H2O)y.
  • GO:0016779 Catalysis of the transfer of a nucleotidyl group from one compound (donor) to another (acceptor).
  • GO:0016301 Catalysis of the transfer of a phosphate group, usually from ATP, to a substrate molecule.
  • GO:0009058 A cellular process consisting of the biochemical pathways by which a living organism synthesizes chemical substances. This typically represents the energy-requiring part of metabolism in which simpler substances are transformed into more complex ones.

Sequence Features

Domain/signature hits from InterPro and related databases.

26 records
Show feature table
Start End DB Term Name
344 434 Pfam PF01467 Cytidylyltransferase-like
344 434 InterPro IPR004821 Cytidyltransferase-like domain
319 474 FunFam G3DSA:3.40.50.620:FF:000028 Bifunctional protein HldE
331 472 NCBIfam TIGR02199 D-glycero-beta-D-manno-heptose 1-phosphate adenylyltransferase
331 472 InterPro IPR011914 RfaE bifunctional protein, domain II
342 474 SUPERFAMILY SSF52374 Nucleotidylyl transferase
325 473 Gene3D G3DSA:3.40.50.620 HUPs
325 473 InterPro IPR014729 Rossmann-like alpha/beta/alpha sandwich fold
2 308 FunFam G3DSA:3.40.1190.20:FF:000002 Bifunctional protein HldE
4 473 Hamap MF_01603 Bifunctional protein HldE [hldE].
4 473 InterPro IPR023030 Bifunctional protein HldE
12 309 SUPERFAMILY SSF53613 Ribokinase-like
12 309 InterPro IPR029056 Ribokinase-like
13 303 Pfam PF00294 pfkB family carbohydrate kinase
13 303 InterPro IPR011611 Carbohydrate kinase PfkB
5 311 NCBIfam TIGR02198 D-glycero-beta-D-manno-heptose-7-phosphate kinase
5 311 InterPro IPR011913 RfaE bifunctional protein, domain I
341 407 NCBIfam TIGR00125 cytidyltransferase-like domain
341 407 InterPro IPR004821 Cytidyltransferase-like domain
51 74 ProSitePatterns PS00583 pfkB family of carbohydrate kinases signature 1.
51 74 InterPro IPR002173 Carbohydrate/purine kinase, PfkB, conserved site
13 309 CDD cd01172 RfaE_like
13 309 InterPro IPR011913 RfaE bifunctional protein, domain I
2 308 Gene3D G3DSA:3.40.1190.20 -
2 308 InterPro IPR029056 Ribokinase-like
3 315 PANTHER PTHR46969 BIFUNCTIONAL PROTEIN HLDE

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 PA4996
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 0.401

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

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.

Show only:
Ligand Source crystal UniProt (homolog) MW · LogP · TPSA Lipinski PAINS SMILES
ACP
6A8B
A0A3S7X0F5 505.2 Da LogP -1.52 TPSA 269.9 3 viol. ✓ Clean c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…
ANP
4E84
B4EB35 506.2 Da LogP -2.06 TPSA 281.9 3 viol. ✓ Clean c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…
C2G
1N1D
P27623 477.3 Da LogP -2.95 TPSA 253.3 2 viol. ✓ Clean C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)C…
GMZ
4E84
B4EB35 370.1 Da LogP -3.63 TPSA 223.7 1 viol. ✓ Clean C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OP…
M7B
4E84
B4EB35 290.2 Da LogP -3.74 TPSA 177.1 1 viol. ✓ Clean C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)…
RIB
6ILS
A1A6H3 150.1 Da LogP -2.58 TPSA 90.2 ✓ Ro5 ✓ Clean C([C@@H]1[C@H]([C@H]([C@H](O1)O)O)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.