Protein profile

VK055_1739

imidazolonepropionase

Genome: KpATCC43816

Gene: hutI AIK80359.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GQF7

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Amino acids 405

Annotations 10

Features 18

PDB binders 3

Druggability 0.465

Overview

Basic information about this protein and its source genome.

Accession: VK055_1739
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: hutI AIK80359.1
Status: annotated
Amino acids: 405
Structure source: AlphaFold + ColabFold

3.5.2.7

GO:0016810 Catalysis of the hydrolysis of any carbon-nitrogen bond, C-N, with the exception of peptide bonds. GO:0019556 OBSOLETE. The chemical reactions and pathways resulting in the breakdown of L-histidine into other compounds, including glutamate and formamide. GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc. GO:0016812 Catalysis of the hydrolysis of any non-peptide carbon-nitrogen bond in a cyclic amide. GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0050480 Catalysis of the reaction: (S)-3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid + H2O = N-formimidoyl-L-glutamate + H+.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 33.753
Human E-value: 1.3499999999999998e-54
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 38.542
Localization: Cytoplasmic
ColabFold pLDDT: 96.27

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 0.465

Structure A0A0H3GQF7

Pocket Pocket 14

P2Rank 0.878

Structure A0A0H3GQF7

Pocket Pocket 1

ColabFold model

FPocket 0.707 · Pocket 1

P2Rank 0.916 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 125 / 4744 genomes with a hit

Normalized 0.026

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 9 GO

Enzyme Commission (EC)

3.5.2.7

Gene Ontology (GO)

GO:0016810 Catalysis of the hydrolysis of any carbon-nitrogen bond, C-N, with the exception of peptide bonds.
GO:0019556 OBSOLETE. The chemical reactions and pathways resulting in the breakdown of L-histidine into other compounds, including glutamate and formamide.
GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc.
GO:0016812 Catalysis of the hydrolysis of any non-peptide carbon-nitrogen bond in a cyclic amide.
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0050480 Catalysis of the reaction: (S)-3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid + H2O = N-formimidoyl-L-glutamate + H+.
GO:0005506 Binding to an iron (Fe) ion.
GO:0008270 Binding to a zinc ion (Zn).
GO:0019557 OBSOLETE. The chemical reactions and pathways resulting in the breakdown of L-histidine into other compounds, including glutamate and formate.

Sequence Features

Domain/signature hits from InterPro and related databases.

18 records

Show feature table

Start	End	DB	Term	Name
67	365	FunFam	G3DSA:3.20.20.140:FF:000007	Imidazolonepropionase
66	365	SUPERFAMILY	SSF51556	Metallo-dependent hydrolases
66	365	InterPro	IPR032466	Metal-dependent hydrolase
35	391	CDD	cd01296	Imidazolone-5PH
35	391	InterPro	IPR005920	Imidazolonepropionase
14	402	Gene3D	G3DSA:2.30.40.10	Urease, subunit C, domain 1
14	402	InterPro	IPR011059	Metal-dependent hydrolase, composite domain superfamily
5	403	PANTHER	PTHR42752	IMIDAZOLONEPROPIONASE
5	403	InterPro	IPR005920	Imidazolonepropionase
7	405	Hamap	MF_00372	Imidazolonepropionase [hutI].
7	405	InterPro	IPR005920	Imidazolonepropionase
9	404	SUPERFAMILY	SSF51338	Composite domain of metallo-dependent hydrolases
9	404	InterPro	IPR011059	Metal-dependent hydrolase, composite domain superfamily
63	383	Pfam	PF01979	Amidohydrolase family
63	383	InterPro	IPR006680	Amidohydrolase-related
31	403	NCBIfam	TIGR01224	imidazolonepropionase
31	403	InterPro	IPR005920	Imidazolonepropionase
67	365	Gene3D	G3DSA:3.20.20.140	-

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_A0A0H3GQF7	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_1739	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
14				0.465
23				0.017
13				0.001
22				0.0

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	Score	Probability
1	27.03	0.878
2	3.6	0.107
3	1.81	0.028
4	1.01	0.005
5	0.97	0.005

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
2				0.019
20				0.001
6				0.0

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	Score	Probability
1	32.4	0.916
2	3.08	0.082
3	1.05	0.006
4	1.02	0.005
5	0.98	0.005

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.

53 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
DI6	2Q09	A0KF84	172.1 Da LogP -0.94 TPSA 95.5	✓ Ro5	✓ Clean	`C(CC(=O)O)[C@H]1C(=O)NC(=O)N1`
IZC	2G3F	P42084	126.1 Da LogP -0.06 TPSA 62.0	✓ Ro5	✓ Clean	`C1N=CC(=N1)CC(=O)O`
NIG	2PUZ	Q8U8Z6	174.2 Da LogP -0.50 TPSA 110.5	✓ Ro5	✓ Clean	`[H]/N=C\N[C@@H](CCC(=O)O)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
ZINC116840878	0.704	258.2 Da LogP -1.30 TPSA 132.8	✓ Ro5	✓ Clean	`O=C(O)CC[C@@H]1NC(=O)[C@@H](CCC(=O)O)NC1=O`
ZINC2560884	0.704	258.2 Da LogP -1.30 TPSA 132.8	✓ Ro5	✓ Clean	`O=C(O)CC[C@H]1NC(=O)[C@@H](CCC(=O)O)NC1=O`
ZINC4899712	0.704	258.2 Da LogP -1.30 TPSA 132.8	✓ Ro5	✓ Clean	`O=C(O)CC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC1=O`
ZINC3208092	0.655	200.2 Da LogP -1.17 TPSA 112.6	✓ Ro5	✓ Clean	`O=C(O)CCC1C(=O)NC(=O)NC1=O`
ZINC22215812	0.600	220.2 Da LogP 1.28 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(O)CC[C@@H]1Nc2ccccc2NC1=O`
ZINC22215815	0.600	220.2 Da LogP 1.28 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(O)CC[C@H]1Nc2ccccc2NC1=O`
ZINC8076668	0.576	200.2 Da LogP -1.15 TPSA 95.5	✓ Ro5	✓ Clean	`C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC1=O`
ZINC1116258333	0.568	253.3 Da LogP 0.37 TPSA 78.5	✓ Ro5	✓ Clean	`C[C@H]1CC[C@@H](C)N1C(=O)CC[C@@H]1NC(=O)NC1=O`
ZINC32843863	0.568	267.3 Da LogP 0.77 TPSA 78.5	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@H](CCC(=O)N2CCCCCCC2)N1`
ZINC32843864	0.568	267.3 Da LogP 0.77 TPSA 78.5	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@@H](CCC(=O)N2CCCCCCC2)N1`
ZINC46463395	0.568	253.3 Da LogP 0.38 TPSA 78.5	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@H](CCC(=O)N2CCCCCC2)N1`
ZINC14141965	0.553	267.3 Da LogP 0.81 TPSA 87.3	✓ Ro5	✓ Clean	`O=C(CC[C@@H]1NC(=O)NC1=O)NC1CCCCCC1`
ZINC14141966	0.553	267.3 Da LogP 0.81 TPSA 87.3	✓ Ro5	✓ Clean	`O=C(CC[C@H]1NC(=O)NC1=O)NC1CCCCCC1`
ZINC952984289	0.553	257.3 Da LogP -0.06 TPSA 78.5	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@H](CCC(=O)N2CCC(F)CC2)N1`
ZINC220160890	0.543	242.3 Da LogP -0.12 TPSA 95.5	✓ Ro5	✓ Clean	`CC(C)C[C@H]1NC(=O)[C@@H](CCC(=O)O)NC1=O`
ZINC220160960	0.543	242.3 Da LogP -0.12 TPSA 95.5	✓ Ro5	✓ Clean	`CC(C)C[C@@H]1NC(=O)[C@@H](CCC(=O)O)NC1=O`
ZINC220161024	0.543	242.3 Da LogP -0.12 TPSA 95.5	✓ Ro5	✓ Clean	`CC(C)C[C@H]1NC(=O)[C@H](CCC(=O)O)NC1=O`
ZINC35079158	0.543	242.3 Da LogP -0.12 TPSA 95.5	✓ Ro5	✓ Clean	`CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC1=O`
ZINC2161326	0.538	248.2 Da LogP 0.60 TPSA 95.5	✓ Ro5	✓ Clean	`O=C(O)CC[C@@H]1NC(=O)c2ccccc2NC1=O`
ZINC49215456	0.538	257.3 Da LogP -0.45 TPSA 78.5	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@H](CCC(=O)N2CCSCC2)N1`
ZINC580072	0.538	248.2 Da LogP 0.60 TPSA 95.5	✓ Ro5	✓ Clean	`O=C(O)CC[C@H]1NC(=O)c2ccccc2NC1=O`
ZINC585079693	0.538	281.4 Da LogP 0.77 TPSA 87.3	✓ Ro5	✓ Clean	`CC1(C)C(CNC(=O)CC[C@H]2NC(=O)NC2=O)C1(C)C`
ZINC585079694	0.538	281.4 Da LogP 0.77 TPSA 87.3	✓ Ro5	✓ Clean	`CC1(C)C(CNC(=O)CC[C@@H]2NC(=O)NC2=O)C1(C)C`
ZINC642014463	0.537	337.4 Da LogP 1.88 TPSA 87.3	✓ Ro5	✓ Clean	`O=C(CC[C@@H]1NC(=O)NC1=O)NC(c1ccccc1)c1ccccc1`
ZINC33023504	0.525	281.7 Da LogP 1.27 TPSA 87.3	✓ Ro5	✓ Clean	`O=C(CC[C@@H]1NC(=O)NC1=O)Nc1ccc(Cl)cc1`
ZINC33023506	0.525	281.7 Da LogP 1.27 TPSA 87.3	✓ Ro5	✓ Clean	`O=C(CC[C@H]1NC(=O)NC1=O)Nc1ccc(Cl)cc1`
ZINC33023984	0.525	265.2 Da LogP 0.75 TPSA 87.3	✓ Ro5	✓ Clean	`O=C(CC[C@@H]1NC(=O)NC1=O)Nc1ccc(F)cc1`
ZINC33023987	0.525	265.2 Da LogP 0.75 TPSA 87.3	✓ Ro5	✓ Clean	`O=C(CC[C@H]1NC(=O)NC1=O)Nc1ccc(F)cc1`
ZINC952962109	0.525	267.2 Da LogP -0.00 TPSA 78.5	✓ Ro5	✓ Clean	`CN(CC(F)(F)F)C(=O)CC[C@@H]1NC(=O)NC1=O`
ZINC952983648	0.525	239.3 Da LogP 0.03 TPSA 87.3	✓ Ro5	✓ Clean	`CC1(NC(=O)CC[C@@H]2NC(=O)NC2=O)CCC1`
ZINC31971003	0.524	275.3 Da LogP 0.33 TPSA 87.3	✓ Ro5	✓ Clean	`O=C(CC[C@@H]1NC(=O)NC1=O)NCCc1ccccc1`
ZINC31971004	0.524	275.3 Da LogP 0.33 TPSA 87.3	✓ Ro5	✓ Clean	`O=C(CC[C@H]1NC(=O)NC1=O)NCCc1ccccc1`
ZINC375284974	0.524	309.4 Da LogP 0.39 TPSA 87.7	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@H](CCC(=O)N2CCC3(CCOCC3)CC2)N1`
ZINC817863294	0.524	285.3 Da LogP -0.41 TPSA 124.6	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)CC[C@@H]1NC(=O)NC1=O)C(=O)O`
ZINC3290147	0.514	204.2 Da LogP 0.83 TPSA 58.2	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@H](CCc2ccccc2)N1`
ZINC3290149	0.514	204.2 Da LogP 0.83 TPSA 58.2	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@@H](CCc2ccccc2)N1`
ZINC1290648834	0.512	257.2 Da LogP -1.39 TPSA 104.8	✓ Ro5	✓ Clean	`COC(=O)CN(C)C(=O)CC[C@@H]1NC(=O)NC1=O`
ZINC1800407951	0.512	281.3 Da LogP -0.80 TPSA 98.7	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@H](CCC(=O)N2C[C@H]3C[C@H](O)C[C@H]…`
ZINC1800410722	0.512	281.3 Da LogP -0.80 TPSA 98.7	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@H](CCC(=O)N2C[C@H]3C[C@@H](O)C[C@H…`
ZINC298211597	0.512	269.3 Da LogP -0.39 TPSA 87.7	✓ Ro5	✓ Clean	`C[C@H]1CN(C(=O)CC[C@@H]2NC(=O)NC2=O)C[C@@H](C)O1`
ZINC32845419	0.512	281.4 Da LogP 1.01 TPSA 78.5	✓ Ro5	✓ Clean	`CC1CCC(N(C)C(=O)CC[C@@H]2NC(=O)NC2=O)CC1`
ZINC32845420	0.512	281.4 Da LogP 1.01 TPSA 78.5	✓ Ro5	✓ Clean	`CC1CCC(N(C)C(=O)CC[C@H]2NC(=O)NC2=O)CC1`
ZINC61532389	0.512	257.2 Da LogP -1.39 TPSA 104.8	✓ Ro5	✓ Clean	`COC(=O)CN(C)C(=O)CC[C@H]1NC(=O)NC1=O`
ZINC642111927	0.512	281.4 Da LogP 1.16 TPSA 78.5	✓ Ro5	✓ Clean	`CCN(C(=O)CC[C@@H]1NC(=O)NC1=O)C1CCCCC1`
ZINC68193206	0.512	326.1 Da LogP 1.38 TPSA 87.3	✓ Ro5	✓ Clean	`O=C(CC[C@H]1NC(=O)NC1=O)Nc1ccc(Br)cc1`
ZINC68193207	0.512	326.1 Da LogP 1.38 TPSA 87.3	✓ Ro5	✓ Clean	`O=C(CC[C@@H]1NC(=O)NC1=O)Nc1ccc(Br)cc1`
ZINC952982722	0.512	277.3 Da LogP 0.40 TPSA 78.5	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@H](CCC(=O)N2C[C@H]3CC=CC[C@H]3C2)N1`
ZINC819142317	0.512	305.3 Da LogP -0.08 TPSA 124.6	✓ Ro5	✓ Clean	`O=C(CC[C@@H]1NC(=O)NC1=O)N[C@H](C(=O)O)c1ccccc1`
ZINC12903744	0.500	267.3 Da LogP 0.67 TPSA 87.3	✓ Ro5	✓ Clean	`C[C@@H]1CCCC[C@@H]1NC(=O)CC[C@@H]1NC(=O)NC1=O`
ZINC13097148	0.500	316.4 Da LogP 0.32 TPSA 81.8	✓ Ro5	✓ Clean	`O=C1NC(=O)[C@H](CCC(=O)N2CCN(c3ccccc3)CC2)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.