Protein profile

PA0314

L-cysteine ABC transporter protein FliY

Genome: NC_002516.2

Gene: PA0314 Structure source: AlphaFold UniProt Q9I6H7

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Amino acids 256

Annotations 1

Features 18

PDB binders 9

Druggability 0.867

Overview

Basic information about this protein and its source genome.

Accession: PA0314
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0314
Status: annotated
Amino acids: 256
Structure source: AlphaFold

GO:0030313 An envelope that surrounds a bacterial cell and includes the cytoplasmic membrane and everything external, encompassing the periplasmic space, cell wall, and outer membrane if present.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Periplasmic

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 0.867

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

GO:0030313 An envelope that surrounds a bacterial cell and includes the cytoplasmic membrane and everything external, encompassing the periplasmic space, cell wall, and outer membrane if present.

Sequence Features

Domain/signature hits from InterPro and related databases.

18 records

Show feature table

Start	End	DB	Term	Name
1	20	SignalP_EUK	SignalP-noTM	SignalP-noTM
31	248	CDD	cd13712	PBP2_FliY
16	20	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
1	20	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
31	250	SMART	SM00062	AABind_6
31	250	InterPro	IPR001638	Solute-binding protein family 3/N-terminal domain of MltF
53	66	ProSitePatterns	PS01039	Bacterial extracellular solute-binding proteins, family 3 signature.
53	66	InterPro	IPR018313	Solute-binding protein family 3, conserved site
21	256	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
115	209	Gene3D	G3DSA:3.40.190.10	-
1	6	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
4	250	PANTHER	PTHR35936	MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F
40	247	Gene3D	G3DSA:3.40.190.10	-
32	248	Pfam	PF00497	Bacterial extracellular solute-binding proteins, family 3
32	248	InterPro	IPR001638	Solute-binding protein family 3/N-terminal domain of MltF
7	15	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
1	20	Phobius	SIGNAL_PEPTIDE	Signal peptide region
2	250	SUPERFAMILY	SSF53850	Periplasmic binding protein-like II

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 + 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 PA0314	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
5				0.867
1				0.695

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.

59 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
2W2	5OVZ	P35120	304.3 Da LogP -1.39 TPSA 185.8	1 viol.	✓ Clean	`[H]/N=C(/N)\NCCC[C@@H](C(=O)O)N[C@H](CCC(=O)O)C…`
6DB	5ITO	P35120	246.3 Da LogP -1.23 TPSA 148.5	1 viol.	✓ Clean	`[H]/N=C(/N)\NCCC[C@@H](C(=O)O)N[C@H](C)C(=O)O`
AOZ	5OT9	P35120	227.2 Da LogP -0.53 TPSA 115.3	✓ Ro5	✓ Clean	`CC(C(=O)O)NC(Cc1c[nH]cn1)C(=O)O`
AQK	5OTC	P35120	190.2 Da LogP -1.15 TPSA 112.7	✓ Ro5	✓ Clean	`C(C[C@@H](C(=O)O)NCC(=O)O)CN`
AQQ	5OTA	P35120	204.2 Da LogP -0.76 TPSA 112.6	✓ Ro5	✓ Clean	`C[C@H](C(=O)O)N[C@@H](CCCN)C(=O)O`
OP1	4POW	P35120	286.3 Da LogP -1.22 TPSA 156.8	✓ Ro5	✓ Clean	`[H]/N=C(\N)/NCCC[C@@H](C(=O)O)N1[C@H](CCC1=O)C(…`
ORN	3VVD	Q72JG5	132.2 Da LogP -0.86 TPSA 89.3	✓ Ro5	✓ Clean	`C(C[C@@H](C(=O)O)N)CN`
SLZ	3VV5	Q72JG5	164.2 Da LogP -0.91 TPSA 89.3	✓ Ro5	✓ Clean	`C(CSC[C@@H](C(=O)O)N)N`
TOE	5ITO	P35120	164.2 Da LogP -0.34 TPSA 47.9	✓ Ro5	✓ Clean	`COCCOCCOCCO`

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
ZINC1580161	1.000	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	1.000	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	1.000	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC34317654	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC44076059	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5997860	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC575419714	0.727	312.4 Da LogP 0.42 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCSCCOCCOCCO`
ZINC115163232	0.700	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCCO`
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`
ZINC258837490	0.700	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCCO`
ZINC12501520	0.688	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1692489	0.688	222.3 Da LogP 0.33 TPSA 46.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOC`
ZINC3874716	0.688	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769	0.688	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548	0.688	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC4530388	0.688	266.3 Da LogP 0.35 TPSA 55.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOC`
ZINC5178829	0.688	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830	0.688	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5701172	0.688	310.4 Da LogP 0.36 TPSA 64.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOC`
ZINC5997861	0.688	398.5 Da LogP 0.40 TPSA 83.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOC`
ZINC575432150	0.667	344.4 Da LogP -0.89 TPSA 100.5	✓ Ro5	✓ Clean	`COCCOCCOCCS(=O)(=O)CCOCCOCCO`
ZINC19815880	0.659	213.2 Da LogP -0.24 TPSA 104.3	✓ Ro5	✓ Clean	`COC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O`
ZINC1857524240	0.652	207.3 Da LogP -0.75 TPSA 60.0	✓ Ro5	✓ Clean	`COCCNCCOCCOCCO`
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`
ZINC22148708	0.651	239.3 Da LogP 0.57 TPSA 95.1	✓ Ro5	✓ Clean	`CC(C)CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O`
ZINC22148712	0.651	239.3 Da LogP 0.57 TPSA 95.1	✓ Ro5	✓ Clean	`CC(C)CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)O`
ZINC1570743	0.628	239.3 Da LogP 0.57 TPSA 95.1	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)N[C@H](Cc1c[nH]cn1)C(=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(=…`
ZINC4899806	0.622	254.3 Da LogP -0.50 TPSA 121.1	✓ Ro5	✓ Clean	`CC(C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O`
ZINC31393708	0.619	235.1 Da LogP -0.91 TPSA 135.5	✓ Ro5	✓ Clean	`O=C(O)[C@H](Cc1c[nH]cn1)NP(=O)(O)O`
ZINC1570742	0.614	223.2 Da LogP 0.10 TPSA 95.1	✓ Ro5	✓ Clean	`C=C(C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O`
ZINC1605278	0.614	226.2 Da LogP -1.13 TPSA 121.1	✓ Ro5	✓ Clean	`C[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)O`
ZINC5500513	0.614	223.2 Da LogP 0.10 TPSA 95.1	✓ Ro5	✓ Clean	`C=C(C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O`
ZINC13600073	0.605	229.3 Da LogP -0.55 TPSA 95.1	✓ Ro5	✓ Clean	`O=C(CS)N[C@@H](Cc1c[nH]cn1)C(=O)O`
ZINC2522642	0.600	242.2 Da LogP -2.16 TPSA 141.3	✓ Ro5	✓ Clean	`N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O`
ZINC5650743	0.600	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCO`
ZINC6403917	0.600	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1589379	0.596	268.3 Da LogP -0.10 TPSA 121.1	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O`
ZINC1605452	0.591	292.3 Da LogP -1.19 TPSA 149.8	✓ Ro5	✓ Clean	`N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(…`
ZINC257666436	0.587	261.3 Da LogP 0.92 TPSA 103.8	✓ Ro5	✓ Clean	`Cc1cc(C)nc(N[C@@H](Cc2c[nH]cn2)C(=O)O)n1`
ZINC2561080	0.586	246.3 Da LogP -1.64 TPSA 144.5	✓ Ro5	✓ Clean	`NCCC[C@H](N)C(=O)N[C@@H](CCCN)C(=O)O`
ZINC1857790631	0.583	280.3 Da LogP -0.39 TPSA 83.5	✓ Ro5	✓ Clean	`COC(=O)CCOCCOCCOCCOCCO`
ZINC20567519	0.583	321.3 Da LogP -1.07 TPSA 135.7	✓ Ro5	Alert	`CN1C(=O)C(=CN[C@@H](Cc2c[nH]cn2)C(=O)O)C(=O)N(C…`
ZINC34111591	0.583	207.3 Da LogP -1.06 TPSA 62.2	✓ Ro5	✓ Clean	`COCCOCCN(CCO)CCO`
ZINC642881862	0.583	324.4 Da LogP -0.38 TPSA 92.7	✓ Ro5	✓ Clean	`COC(=O)CCOCCOCCOCCOCCOCCO`

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.