Protein profile

PA4780

hypothetical protein

Genome: NC_002516.2

Gene: PA4780 Structure source: AlphaFold UniProt Q9HV28

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Amino acids 297

Annotations 4

Features 13

PDB binders 5

Druggability 0.742

Overview

Basic information about this protein and its source genome.

Accession: PA4780
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA4780
Status: annotated
Amino acids: 297
Structure source: AlphaFold

2.7.11.1

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0046872 Binding to a metal ion. GO:0004674 Catalysis of the reactions: ATP + protein serine = ADP + protein serine phosphate, and ATP + protein threonine = ADP + protein threonine phosphate.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 30.986
Human E-value: 3.02e-16
Gut microbiome off-target: hit
Essential (DEG): N
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 0.742

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MKTPRRLEPLIEDGLIDEVVRPLMSGKEASVYVVRCGDSLRCAKVYKEANKRSFRQAAEYQEGRKVRNSRQARAMAKGSKYGRREQEEAWQNAEVAALFRLAGAGVRVPKPYDFLDGVLLMELVADADGDAAPRLNDVTLEPDEARRHHAFLIRQIVAMLCAGLVHGDLSEFNVLLGPDGPVIIDLPQAVDAAGNNHAFSMLERDVGNMAAYFGRFAPELRQTRYAKEMWALYEAGELTAETPLSGTFVEAEEAADVRAVLREIEAAQREEARRQALRQADDAPRGEREEPPPPWLQ

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 3 GO

Enzyme Commission (EC)

2.7.11.1

Gene Ontology (GO)

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0046872 Binding to a metal ion.
GO:0004674 Catalysis of the reactions: ATP + protein serine = ADP + protein serine phosphate, and ATP + protein threonine = ADP + protein threonine phosphate.

Sequence Features

Domain/signature hits from InterPro and related databases.

13 records

Show feature table

Start	End	DB	Term	Name
2	234	SMART	SM00090	rio_2
2	234	InterPro	IPR000687	RIO kinase
270	297	MobiDBLite	mobidb-lite	consensus disorder prediction
19	216	CDD	cd05145	RIO1_like
17	125	Gene3D	G3DSA:3.30.200.20	Phosphorylase Kinase; domain 1
164	175	ProSitePatterns	PS01245	RIO1/ZK632.3/MJ0444 family signature.
164	175	InterPro	IPR018935	RIO kinase, conserved site
31	222	Pfam	PF01163	RIO1 family
132	284	Gene3D	G3DSA:1.10.510.10	Transferase(Phosphotransferase) domain 1
270	289	MobiDBLite	mobidb-lite	consensus disorder prediction
2	217	PANTHER	PTHR45723	SERINE/THREONINE-PROTEIN KINASE RIO1
18	225	SUPERFAMILY	SSF56112	Protein kinase-like (PK-like)
18	225	InterPro	IPR011009	Protein kinase-like domain superfamily

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 PA4780	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				0.742
1				0.71

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.

76 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
1L7	4JIN	O28471	263.3 Da LogP 2.30 TPSA 65.8	✓ Ro5	✓ Clean	`c1ccc(cc1)CNC(=O)C(=Cc2ccncc2)C#N`
ANP	6FDM	Q9BVS4	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)…`
G8H	6HK6	Q9BVS4	262.3 Da LogP 3.42 TPSA 42.0	✓ Ro5	✓ Clean	`c1ccc2cc(ccc2c1)CC(=O)Nc3ccccn3`
TO1	3RE4	O28471	291.3 Da LogP -1.50 TPSA 150.4	✓ Ro5	✓ Clean	`c1c(c2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)C#N`
XYA	1ZTF	O28471	267.2 Da LogP -1.98 TPSA 139.5	✓ Ro5	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]([C@H](O3)C…`

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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
2V9	Q9BRS2	8.05	439.5 Da LogP 3.47 TPSA 88.7	✓ Ro5	✓ Clean	`C[C@@]12[C@](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccc…`
XIN	Q9BRS2	7.64	539.6 Da LogP 3.62 TPSA 94.2	1 viol.	✓ Clean	`CN1CCN(CC1)CC(=O)N(C)c2ccc(cc2)N/C(=C\3/c4ccc(c…`
B49	Q9BRS2	7.46	398.5 Da LogP 3.33 TPSA 77.2	✓ Ro5	✓ Clean	`CCN(CC)CCNC(=O)c1c(c([nH]c1C)/C=C\2/c3cc(ccc3NC…`
CHEMBL1908397	Q9BRS2	7.33	332.4 Da LogP 2.78 TPSA 61.0	✓ Ro5	✓ Clean	`O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1`
CHEMBL4452939	Q9BRS2	7.14	427.5 Da LogP 3.58 TPSA 107.2	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)Nc1cccc(-c2ccc3c(NC(=O)C4CC4)n[…`
2TA	Q9BRS2	7.00	524.7 Da LogP 4.82 TPSA 108.5	1 viol.	✓ Clean	`Cc1cnc(nc1Nc2cccc(c2)S(=O)(=O)NC(C)(C)C)Nc3ccc(…`
STU	Q9BRS2	6.89	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3…`
CHEMBL4781866	Q9BVS4	6.85	276.3 Da LogP 3.72 TPSA 42.0	✓ Ro5	✓ Clean	`Cc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1`
585	Q9BRS2	6.47	470.5 Da LogP 3.63 TPSA 128.8	✓ Ro5	✓ Clean	`CC1(C(=O)Nc2c(ccc(n2)Nc3c(cnc(n3)Nc4cc(c(c(c4)O…`
VX6	Q9BRS2	6.44	464.6 Da LogP 3.50 TPSA 102.1	✓ Ro5	✓ Clean	`Cc1cc([nH]n1)Nc2cc(nc(n2)Sc3ccc(cc3)NC(=O)C4CC4…`
2K2	O14730	6.40	570.6 Da LogP 5.91 TPSA 77.7	2 viol.	✓ Clean	`C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3…`
38O	Q9BRS2	6.38	392.4 Da LogP 2.54 TPSA 94.0	✓ Ro5	✓ Clean	`CN1CCN(CC1)c2ccc3c(c2)nc([nH]3)C4=C(c5c(cccc5F)…`
CHEMBL450786	Q9BRS2	6.33	641.6 Da LogP 6.11 TPSA 102.6	2 viol.	✓ Clean	`Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)ccc…`
CHEMBL1721885	Q9BRS2	6.23	442.5 Da LogP 1.69 TPSA 106.7	✓ Ro5	✓ Clean	`Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC…`
CHEMBL379218	Q9BRS2	6.21	358.4 Da LogP 3.88 TPSA 76.8	✓ Ro5	✓ Clean	`Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)c…`
LY4	Q9BRS2	6.09	468.6 Da LogP 3.51 TPSA 68.5	✓ Ro5	✓ Clean	`CN(C)C[C@@H]1CCn2cc(c3c2cccc3)C4=C(c5cn(c6c5ccc…`
AXI	O14730	6.00	386.5 Da LogP 4.64 TPSA 70.7	✓ Ro5	✓ Clean	`CNC(=O)c1ccccc1Sc2ccc3c(c2)[nH]nc3/C=C/c4ccccn4`
CHEMBL4518706	Q9BRS2	—	508.5 Da LogP 2.53 TPSA 142.1	1 viol.	✓ Clean	`CN(c1ccnc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(…`
CHEMBL5089132	O14730	—	328.8 Da LogP 3.24 TPSA 65.0	✓ Ro5	✓ Clean	`OC1CCN(c2ncnc3[nH]cc(-c4cccc(Cl)c4)c23)CC1`
CHEMBL5089935	O14730	—	369.9 Da LogP 3.38 TPSA 73.9	✓ Ro5	✓ Clean	`CC(=O)NC1CCN(c2ncnc3[nH]cc(-c4cccc(Cl)c4)c23)CC1`
CHEMBL5172767	Q9BRS2	—	521.5 Da LogP 3.76 TPSA 101.0	1 viol.	Alert	`COc1ccc(-c2ccc3[nH]c(=O)c4nnn(-c5ccc(N6CCNCC6)c…`

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
ZINC100006936	1.000	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`CN[C@@H]1C[C@@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3…`
ZINC103133001	1.000	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`CN[C@H]1C[C@@H]2O[C@@](C)([C@H]1OC)n1c3ccccc3c3…`
ZINC11617019	1.000	439.5 Da LogP 3.47 TPSA 88.7	✓ Ro5	✓ Clean	`C[C@@]12O[C@@H](C[C@@]1(O)CO)n1c3ccccc3c3c4c(c5…`
ZINC12501465	1.000	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`CN[C@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3…`
ZINC12545005	1.000	276.3 Da LogP 3.72 TPSA 42.0	✓ Ro5	✓ Clean	`Cc1ccnc(NC(=O)Cc2ccc3ccccc3c2)c1`
ZINC13673696	1.000	398.5 Da LogP 3.33 TPSA 77.2	✓ Ro5	✓ Clean	`CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2/C(=O)Nc3ccc(F)…`
ZINC16052569	1.000	358.4 Da LogP 3.88 TPSA 76.8	✓ Ro5	✓ Clean	`Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)c…`
ZINC16052884	1.000	358.4 Da LogP 3.88 TPSA 76.8	✓ Ro5	✓ Clean	`Cc1n[nH]c2ccc(-c3cncc(OC[C@H](N)Cc4ccccc4)c3)cc…`
ZINC1775962578	1.000	427.5 Da LogP 3.58 TPSA 107.2	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)Nc1cccc(-c2ccc3c(NC(=O)C4CC4)n[…`
ZINC1857538818	1.000	442.5 Da LogP 1.69 TPSA 106.7	✓ Ro5	✓ Clean	`Cc1[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C…`
ZINC1857623622	1.000	398.5 Da LogP 3.33 TPSA 77.2	✓ Ro5	✓ Clean	`CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc…`
ZINC1857742989	1.000	332.4 Da LogP 2.78 TPSA 61.0	✓ Ro5	✓ Clean	`O=C(c1ccc(C=Cc2n[nH]c3ccccc23)cc1)N1CCNCC1`
ZINC18825337	1.000	442.5 Da LogP 1.69 TPSA 106.7	✓ Ro5	✓ Clean	`Cc1[nH]c(/C=C2/C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC…`
ZINC18825339	1.000	442.5 Da LogP 1.69 TPSA 106.7	✓ Ro5	✓ Clean	`Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC…`
ZINC18825342	1.000	442.5 Da LogP 1.69 TPSA 106.7	✓ Ro5	✓ Clean	`Cc1[nH]c(/C=C2/C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC…`
ZINC18825344	1.000	442.5 Da LogP 1.69 TPSA 106.7	✓ Ro5	✓ Clean	`Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC…`
ZINC2357003522	1.000	369.9 Da LogP 3.38 TPSA 73.9	✓ Ro5	✓ Clean	`CC(=O)NC1CCN(c2ncnc3[nH]cc(-c4cccc(Cl)c4)c23)CC1`
ZINC3781738	1.000	439.5 Da LogP 3.47 TPSA 88.7	✓ Ro5	✓ Clean	`C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6c…`
ZINC3812168	1.000	468.6 Da LogP 3.51 TPSA 68.5	✓ Ro5	✓ Clean	`CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c…`
ZINC3812169	1.000	468.6 Da LogP 3.51 TPSA 68.5	✓ Ro5	✓ Clean	`CN(C)C[C@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2…`
ZINC3814434	1.000	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c…`
ZINC3820040	1.000	464.6 Da LogP 3.50 TPSA 102.1	✓ Ro5	✓ Clean	`Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)c…`
ZINC3873925	1.000	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`CN[C@@H]1C[C@H]2O[C@@](C)([C@H]1OC)n1c3ccccc3c3…`
ZINC3964325	1.000	398.5 Da LogP 3.33 TPSA 77.2	✓ Ro5	✓ Clean	`CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)…`
ZINC4095791	1.000	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`CN[C@H]1C[C@H]2O[C@@](C)([C@H]1OC)n1c3ccccc3c3c…`
ZINC43201999	1.000	332.4 Da LogP 2.78 TPSA 61.0	✓ Ro5	✓ Clean	`O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1`
ZINC5615681	1.000	466.5 Da LogP 4.35 TPSA 69.5	✓ Ro5	✓ Clean	`CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c…`
ZINC6745792	1.000	470.5 Da LogP 3.63 TPSA 128.8	✓ Ro5	✓ Clean	`COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n…`
ZINC9321981	1.000	262.3 Da LogP 3.42 TPSA 42.0	✓ Ro5	✓ Clean	`O=C(Cc1ccc2ccccc2c1)Nc1ccccn1`
ZINC95911083	1.000	332.4 Da LogP 2.78 TPSA 61.0	✓ Ro5	✓ Clean	`O=C(c1ccc(/C=C\c2n[nH]c3ccccc23)cc1)N1CCNCC1`
ZINC3816310	0.862	392.4 Da LogP 2.54 TPSA 94.0	✓ Ro5	✓ Clean	`CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]…`
ZINC22066862	0.829	470.6 Da LogP 4.08 TPSA 69.5	✓ Ro5	✓ Clean	`CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c…`
ZINC205111460	0.817	396.5 Da LogP 2.90 TPSA 97.5	✓ Ro5	✓ Clean	`CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(O)…`
ZINC22057143	0.814	342.4 Da LogP 1.95 TPSA 100.0	✓ Ro5	✓ Clean	`Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC…`
ZINC3782337	0.813	480.5 Da LogP 3.99 TPSA 86.5	✓ Ro5	✓ Clean	`CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c…`
ZINC526061701	0.813	480.5 Da LogP 3.99 TPSA 86.5	✓ Ro5	✓ Clean	`CN[C@@H]1C[C@@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3…`
ZINC12360002	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12360703	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12503599	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC16546165	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(…`
ZINC31977053	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC4806433	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC53683898	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC8586020	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=O…`
ZINC8586022	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC13447673	0.810	453.5 Da LogP 3.57 TPSA 105.7	✓ Ro5	✓ Clean	`C[C@@]12O[C@@H](C[C@@]1(O)C(=O)O)n1c3ccccc3c3c4…`
ZINC136172045	0.810	453.5 Da LogP 3.57 TPSA 105.7	✓ Ro5	✓ Clean	`C[C@@]12O[C@@H](C[C@]1(O)C(=O)O)n1c3ccccc3c3c4c…`
ZINC3872986	0.810	453.5 Da LogP 3.57 TPSA 105.7	✓ Ro5	✓ Clean	`C[C@]12O[C@H](C[C@]1(O)C(=O)O)n1c3ccccc3c3c4c(c…`

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.