Protein profile

PA1268

4-hydroxyproline 2-epimerase

Genome: NC_002516.2

Gene: PA1268 Structure source: Experimental + AlphaFold UniProt Q9I476

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Amino acids 314

Annotations 2

Features 12

PDB binders 5

Druggability 0.36

Overview

Basic information about this protein and its source genome.

Accession: PA1268
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1268
Status: annotated
Amino acids: 314
Structure source: Experimental + AlphaFold

5.1.1.8

GO:0047580 Catalysis of the reaction: trans-4-hydroxy-L-proline = cis-4-hydroxy-D-proline.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 30.655
Human E-value: 2.2900000000000002e-33
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 0.36

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 1 GO

Enzyme Commission (EC)

5.1.1.8

Gene Ontology (GO)

GO:0047580 Catalysis of the reaction: trans-4-hydroxy-L-proline = cis-4-hydroxy-D-proline.

Sequence Features

Domain/signature hits from InterPro and related databases.

12 records

Show feature table

Start	End	DB	Term	Name
1	313	PIRSF	PIRSF029792	Pro_racemase
1	313	InterPro	IPR008794	Proline racemase family
4	311	Gene3D	G3DSA:3.10.310.10	Diaminopimelate Epimerase; Chain A, domain 1
134	290	Gene3D	G3DSA:3.10.310.10	Diaminopimelate Epimerase; Chain A, domain 1
134	290	FunFam	G3DSA:3.10.310.10:FF:000012	4-hydroxyproline 2-epimerase
6	312	Pfam	PF05544	Proline racemase
6	312	InterPro	IPR008794	Proline racemase family
3	312	PANTHER	PTHR33442	TRANS-3-HYDROXY-L-PROLINE DEHYDRATASE
3	312	InterPro	IPR008794	Proline racemase family
2	312	SUPERFAMILY	SSF54506	Diaminopimelate epimerase-like
2	313	SFLD	SFLDS00028	Proline Racemase
2	313	InterPro	IPR008794	Proline racemase family

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

1 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 2AZP	X-ray	2.13 Å	A	100.0% 1-314	PDBe RCSB PDBj File	Viewing
AlphaFold PA1268	AlphaFold	—	—	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
1				0.36
3				0.293

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	7.48	0.393
2	7.34	0.383
3	5.53	0.264
4	2.83	0.088
5	1.19	0.01

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
3				0.298

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.

49 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
7N0	6HJE	Q4DA80	142.2 Da LogP 0.83 TPSA 54.4	✓ Ro5	✓ Clean	`C1C[C@H](C(=O)C1)CC(=O)O`
HY3	6R77	H3ZMH8	131.1 Da LogP -1.21 TPSA 69.6	✓ Ro5	✓ Clean	`C1CN[C@@H]([C@H]1O)C(=O)O`
HYP	4J9X	Q4KGU2	131.1 Da LogP -1.21 TPSA 69.6	✓ Ro5	✓ Clean	`C1[C@H](CN[C@@H]1C(=O)O)O`
PYC	4Q60	B3D6W2	110.1 Da LogP -0.62 TPSA 55.9	✓ Ro5	✓ Clean	`c1cc([nH]c1)C(=O)[O-]`
SHF	6HJF	Q4DA80	116.1 Da LogP 0.44 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)CCC(=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
ZINC1532902	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@@](O)(CC(=O)O)C(=O)O`
ZINC2018106	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@](O)(CC(=O)O)C(=O)O`
ZINC3593496	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC3593497	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC14619253	0.632	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)CCCCCCCCCC(=O)O`
ZINC1841307	0.632	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)CCCCCCCCCCC(=O)O`
ZINC1845839	0.632	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)CCCCCCCCC(=O)O`
ZINC33822328	0.632	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)CCCCCCCCCCCCCC(=O)O`
ZINC5855130	0.632	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)CCCCCCCCCCCC(=O)O`
ZINC14686440	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=O…`
ZINC14686442	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@](O)(CC(=O…`
ZINC14686444	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=…`
ZINC13398039	0.577	234.2 Da LogP -0.38 TPSA 121.1	✓ Ro5	✓ Clean	`CC(C)OC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC2528012	0.577	234.2 Da LogP -0.38 TPSA 121.1	✓ Ro5	✓ Clean	`CC(C)OC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC1762132	0.576	212.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)CCCCCC[C@@H]1CCCC1=O`
ZINC5105809	0.576	212.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)CCCCCC[C@H]1CCCC1=O`
ZINC2556213	0.563	254.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)CC[C@H]1CCCCCCCCCCC1=O`
ZINC4276923	0.563	254.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)CC[C@@H]1CCCCCCCCCCC1=O`
ZINC146315135	0.560	204.2 Da LogP 0.86 TPSA 94.8	✓ Ro5	✓ Clean	`CCCCC[C@@](O)(CC(=O)O)C(=O)O`
ZINC146315336	0.560	204.2 Da LogP 0.86 TPSA 94.8	✓ Ro5	✓ Clean	`CCCCC[C@](O)(CC(=O)O)C(=O)O`
ZINC1850353	0.556	206.1 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC(O)(CC(=O)O)CC(=O)O`
ZINC21991010	0.543	216.3 Da LogP 3.02 TPSA 34.1	✓ Ro5	✓ Clean	`O=C(C[C@H]1CCCCC1=O)c1ccccc1`
ZINC21991012	0.543	216.3 Da LogP 3.02 TPSA 34.1	✓ Ro5	✓ Clean	`O=C(C[C@@H]1CCCCC1=O)c1ccccc1`
ZINC1561236	0.536	212.5 Da LogP 2.57 TPSA 32.9	✓ Ro5	✓ Clean	`O=C(c1ccc[nH]1)C(Cl)(Cl)Cl`
ZINC85347830	0.528	220.2 Da LogP 2.77 TPSA 34.1	✓ Ro5	✓ Clean	`O=C(C[C@@H]1CCCC1=O)c1ccc(F)cc1`
ZINC85347833	0.528	220.2 Da LogP 2.77 TPSA 34.1	✓ Ro5	✓ Clean	`O=C(C[C@H]1CCCC1=O)c1ccc(F)cc1`
ZINC13398014	0.522	220.2 Da LogP -1.07 TPSA 110.1	✓ Ro5	✓ Clean	`COC(=O)CC(O)(CC(=O)OC)C(=O)O`
ZINC3861629	0.522	206.1 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C(O)(CC(=O)O)CC(=O)O`
ZINC71773886	0.517	203.2 Da LogP 1.66 TPSA 73.3	✓ Ro5	✓ Clean	`O=C(c1ccc[nH]1)c1c(O)cccc1O`
ZINC13541521	0.515	202.2 Da LogP -1.70 TPSA 98.7	✓ Ro5	✓ Clean	`C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1)C(=O)O`
ZINC84016677	0.515	225.7 Da LogP 1.87 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)[C@H]1NCC[C@H]1c1ccc(Cl)cc1`
ZINC84016678	0.515	225.7 Da LogP 1.87 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)[C@H]1NCC[C@@H]1c1ccc(Cl)cc1`
ZINC84016682	0.515	225.7 Da LogP 1.87 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1NCC[C@H]1c1ccc(Cl)cc1`
ZINC84016685	0.515	225.7 Da LogP 1.87 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1NCC[C@@H]1c1ccc(Cl)cc1`
ZINC5699701	0.514	218.3 Da LogP 2.30 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)C[C@H]1CCCc2ccccc2C1=O`
ZINC6576106	0.514	218.3 Da LogP 2.30 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)C[C@@H]1CCCc2ccccc2C1=O`
ZINC100969993	0.500	359.5 Da LogP 2.70 TPSA 123.9	✓ Ro5	✓ Clean	`CCCCCCCCCCCCNC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC100969996	0.500	359.5 Da LogP 2.70 TPSA 123.9	✓ Ro5	✓ Clean	`CCCCCCCCCCCCNC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC12341690	0.500	208.3 Da LogP 2.90 TPSA 34.1	✓ Ro5	✓ Clean	`O=C1CCCC[C@H]1C[C@H]1CCCCC1=O`
ZINC386722	0.500	228.2 Da LogP -0.46 TPSA 77.9	✓ Ro5	✓ Clean	`CC(=O)N1CCN(C(=O)CCC(=O)O)CC1`
ZINC398969	0.500	205.6 Da LogP 2.90 TPSA 32.9	✓ Ro5	✓ Clean	`O=C(c1ccc(Cl)cc1)c1ccc[nH]1`
ZINC4265852	0.500	254.4 Da LogP 4.85 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)CCCCCCCCCCCCC(C)=O`
ZINC501402	0.500	208.3 Da LogP 2.90 TPSA 34.1	✓ Ro5	✓ Clean	`O=C1CCCC[C@@H]1C[C@H]1CCCCC1=O`
ZINC501405	0.500	208.3 Da LogP 2.90 TPSA 34.1	✓ Ro5	✓ Clean	`O=C1CCCC[C@H]1C[C@@H]1CCCCC1=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.