Protein profile

KP13_01367

2-iminoacetate synthase

Genome: KpKP13

Gene: thiH AHE46932.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GKM3
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Amino acids 377
Annotations 7
Features 20
PDB binders 14
Druggability 0.513

Overview

Basic information about this protein and its source genome.

Accession
KP13_01367
Assembly
Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene
thiH AHE46932.1
Status
annotated
Amino acids
377
Structure source
AlphaFold + ColabFold
EC
4.1.99.19
GO
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:0005506 Binding to an iron (Fe) ion. 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:0051536 Binding to an iron-sulfur cluster, a combination of iron and sulfur atoms. GO:0009228 The chemical reactions and pathways resulting in the formation of thiamine (vitamin B1), a water soluble vitamin present in fresh vegetables and meats, especially liver. GO:0036355 Catalysis of the reaction: L-tyrosine + S-adenosyl-L-methionine + reduced acceptor = 2-iminoacetate + 4-methylphenol + 5'-deoxyadenosine + L-methionine + acceptor + 2 H+.

Target profile

Computed evidence for target prioritization.

Human off-target
No hit
Human identity (%)
0.0
Gut microbiome off-target
hit
Essential (DEG)
N
DEG identity (%)
0.0
Localization
Cytoplasmic
ColabFold pLDDT
94.53

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 0.513
Structure A0A0H3GKM3
Pocket Pocket 23
P2Rank 0.987
Structure A0A0H3GKM3
Pocket Pocket 1
ColabFold model
FPocket 0.53 · Pocket 15
P2Rank 0.989 · Pocket 1
Core conservation Conserved core gene
Roary core
CoreCruncher core
Gut microbiome 141 / 4744 genomes with a hit
Normalized 0.03

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)

1

Gene Ontology (GO)

6
  • 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:0005506 Binding to an iron (Fe) ion.
  • 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:0051536 Binding to an iron-sulfur cluster, a combination of iron and sulfur atoms.
  • GO:0009228 The chemical reactions and pathways resulting in the formation of thiamine (vitamin B1), a water soluble vitamin present in fresh vegetables and meats, especially liver.
  • GO:0036355 Catalysis of the reaction: L-tyrosine + S-adenosyl-L-methionine + reduced acceptor = 2-iminoacetate + 4-methylphenol + 5'-deoxyadenosine + L-methionine + acceptor + 2 H+.

Sequence Features

Domain/signature hits from InterPro and related databases.

20 records
Show feature table
Start End DB Term Name
3 371 SFLD SFLDF00301 2-iminoacetate synthase (ThiH)
3 371 InterPro IPR012726 Thiazole biosynthesis ThiH
258 361 SMART SM00876 BATS_2
258 361 InterPro IPR010722 Biotin and thiamin synthesis-associated domain
82 220 Pfam PF04055 Radical SAM superfamily
82 220 InterPro IPR007197 Radical SAM
258 360 Pfam PF06968 Biotin and Thiamin Synthesis associated domain
258 360 InterPro IPR010722 Biotin and thiamin synthesis-associated domain
4 367 NCBIfam TIGR02351 2-iminoacetate synthase ThiH
4 367 InterPro IPR012726 Thiazole biosynthesis ThiH
2 373 PANTHER PTHR43583 2-IMINOACETATE SYNTHASE
2 373 InterPro IPR034428 ThiH/NocL/HydG-like
36 363 SUPERFAMILY SSF102114 Radical SAM enzymes
3 371 SFLD SFLDG01081 cleavage of the Ca-Cb bond in aromatic amino acids
71 301 ProSiteProfiles PS51918 Radical SAM core domain profile.
71 301 InterPro IPR007197 Radical SAM
79 286 CDD cd01335 Radical_SAM
5 368 Gene3D G3DSA:3.20.20.70 Aldolase class I
5 368 InterPro IPR013785 Aldolase-type TIM barrel
10 368 FunFam G3DSA:3.20.20.70:FF:000122 2-iminoacetate synthase ThiH

3D Structure

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

3D visualization script Full viewer

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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_A0A0H3GKM3
AlphaFold — — full sequence — Viewing
ColabFold KP13_01367
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
2 0.144
4 0.028
11 0.005
1 0.001

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 69.75 0.987
2 0.87 0.003
3 0.8 0.002

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.

64 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
1N7
4JXC
Q9X0Z6 631.9 Da LogP 2.20 TPSA 164.4 2 viol. ✓ Clean C[C@H](CCC(=O)NCCC[N+](C)(C)CC(CS(=O)(=O)O)O)[C…
41K
5FEP
Q9X0Z6 191.2 Da LogP -0.42 TPSA 86.6 ✓ Ro5 ✓ Clean C[C@]1(N[C@@H](CS1)C(=O)O)C(=O)O
5AD
3IIX
Q9X0Z6 251.2 Da LogP -0.95 TPSA 119.3 ✓ Ro5 ✓ Clean C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
5X8
5FEW
Q9X0Z6 370.4 Da LogP -1.83 TPSA 182.6 1 viol. ✓ Clean c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…
5XB
5FF2
Q9X0Z6 177.2 Da LogP -0.81 TPSA 86.6 ✓ Ro5 ✓ Clean C1[C@H](N[C@H](S1)C(=O)O)C(=O)O
5ZZ
5FF4
Q9X0Z6 219.3 Da LogP 0.36 TPSA 86.6 ✓ Ro5 ✓ Clean C[C@]1(N[C@@H](C(S1)(C)C)C(=O)O)C(=O)O
9SE
5FES
Q9X0Z6 238.1 Da LogP -1.03 TPSA 86.6 ✓ Ro5 ✓ Clean C[C@]1(N[C@@H](C[Se]1)C(=O)O)C(=O)O
CPS
3CIW
Q9X0Z6 614.9 Da LogP 2.88 TPSA 147.0 1 viol. ✓ Clean C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C…
MD0
3T7V
Q46E78 146.2 Da LogP -0.62 TPSA 89.3 ✓ Ro5 ✓ Clean C[C@H](CCN)[C@H](C(=O)O)N
PRS
5FF3
Q9X0Z6 133.2 Da LogP -0.27 TPSA 49.3 ✓ Ro5 ✓ Clean C1[C@H](NCS1)C(=O)O
SAT
3CIW
Q9X0Z6 140.1 Da LogP -1.04 TPSA 91.7 ✓ Ro5 ✓ Clean C(C(=O)O)S(=O)(=O)O
SE
5FF4
Q9X0Z6 81.0 Da LogP -0.92 TPSA 0.0 ✓ Ro5 ✓ Clean [SeH2]
SEC
5FEX
Q9X0Z6 168.1 Da LogP -1.28 TPSA 63.3 ✓ Ro5 ✓ Clean C([C@@H](C(=O)O)N)[SeH]
SFS
5FF4
Q9X0Z6 539.2 Da LogP -1.53 TPSA 0.0 1 viol. ✓ Clean [Fe]12[Se]3[Fe]4[Se]1[Fe]5[Se]2[Fe]3[Se]45

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.