Protein profile

PA1617

AMP-binding protein

Genome: NC_002516.2

Gene: PA1617 Structure source: AlphaFold UniProt Q9I3A5

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Amino acids 555

Annotations 2

Features 9

PDB binders 4

Druggability 0.836

Overview

Basic information about this protein and its source genome.

Accession: PA1617
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1617
Status: annotated
Amino acids: 555
Structure source: AlphaFold

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0016405 Catalysis of the reaction: substrate + ATP + CoASH = AMP + diphosphate + substrate-CoA.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 34.191
Human E-value: 7.82e-30
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 0.836

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0016405 Catalysis of the reaction: substrate + ATP + CoASH = AMP + diphosphate + substrate-CoA.

Sequence Features

Domain/signature hits from InterPro and related databases.

9 records

Show feature table

Start	End	DB	Term	Name
171	182	ProSitePatterns	PS00455	Putative AMP-binding domain signature.
171	182	InterPro	IPR020845	AMP-binding, conserved site
2	421	Gene3D	G3DSA:3.40.50.12780	-
2	421	InterPro	IPR042099	ANL, N-terminal domain
12	428	Pfam	PF00501	AMP-binding enzyme
12	428	InterPro	IPR000873	AMP-dependent synthetase/ligase domain
8	540	SUPERFAMILY	SSF56801	Acetyl-CoA synthetase-like
31	537	CDD	cd05932	LC_FACS_bac
17	538	PANTHER	PTHR43272	LONG-CHAIN-FATTY-ACID--COA LIGASE

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 PA1617	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
1				0.836

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.

78 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
FUM	5MST	E5XP76	116.1 Da LogP -0.29 TPSA 74.6	✓ Ro5	✓ Clean	`C(=C/C(=O)O)\C(=O)O`
JSA	5ZRN	P9WQ37	530.6 Da LogP 1.12 TPSA 194.9	2 viol.	✓ Clean	`CCCCCCCCCCC[C@H](NS(=O)(=O)OC[C@@H]1[C@H]([C@H]…`
MLI	3R44	P9WQ37	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
PNS	5MSV	E5XP76	358.4 Da LogP -0.96 TPSA 145.2	1 viol.	✓ Clean	`CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
DWT	P33121	8.18	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL491473	Q9ULC5	8.10	450.5 Da LogP 5.22 TPSA 72.5	1 viol.	✓ Clean	`COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CC…`
CHEMBL4750346	P41216	7.89	420.5 Da LogP 4.17 TPSA 81.5	✓ Ro5	✓ Clean	`Cc1cccc(Cc2nc3cc(O[C@H]4CC[C@@](F)(c5nnn[nH]5)C…`
CHEMBL4764916	P41216	7.82	448.5 Da LogP 3.80 TPSA 90.7	✓ Ro5	✓ Clean	`Cn1c(Cc2ccc3c(c2)OCC3)nc2cc(O[C@H]3CC[C@@](F)(c…`
CHEMBL4749130	P41216	7.60	402.5 Da LogP 4.09 TPSA 81.5	✓ Ro5	✓ Clean	`Cc1cccc(Cc2nc3cc(O[C@H]4CC[C@@H](c5nnn[nH]5)CC4…`
CHEMBL4778736	P41216	7.52	378.5 Da LogP 4.49 TPSA 64.3	✓ Ro5	✓ Clean	`Cc1cccc(Cc2nc3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)ccc…`
CHEMBL4746996	P41216	7.44	406.5 Da LogP 4.12 TPSA 73.6	✓ Ro5	✓ Clean	`Cn1c(Cc2ccc3c(c2)OCC3)nc2cc(O[C@H]3CC[C@@H](C(=…`
CHEMBL4755109	P41216	7.28	378.5 Da LogP 4.72 TPSA 64.4	✓ Ro5	✓ Clean	`Cc1cccc(Cn2nc3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)ccc…`
CHEMBL4783346	P41216	7.10	378.5 Da LogP 4.49 TPSA 64.3	✓ Ro5	✓ Clean	`Cc1ccc(Cc2nc3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)ccc3…`
CHEMBL4797544	P41216	7.10	379.5 Da LogP 3.89 TPSA 77.2	✓ Ro5	✓ Clean	`Cc1cccc(Cc2nc3nc(O[C@H]4CC[C@@H](C(=O)O)CC4)ccc…`
CHEMBL4800541	P41216	7.07	432.4 Da LogP 5.21 TPSA 64.4	1 viol.	✓ Clean	`Cn1c(Cc2cccc(C(F)(F)F)c2)nc2cc(O[C@H]3CC[C@@H](…`
CHEMBL4740366	P41216	7.00	412.9 Da LogP 5.15 TPSA 64.3	1 viol.	✓ Clean	`Cc1cccc(Cc2nc3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)c(C…`
CHEMBL4748671	P41216	7.00	418.5 Da LogP 4.25 TPSA 85.9	✓ Ro5	✓ Clean	`Cc1cccc(Cc2nc3cc(O[C@H]4CC[C@@H](c5noc(=O)[nH]5…`
CHEMBL4781788	P41216	6.85	365.4 Da LogP 4.75 TPSA 72.6	✓ Ro5	✓ Clean	`Cc1cccc(Cc2nc3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)ccc…`
CHEMBL4787746	P41216	6.77	412.9 Da LogP 5.15 TPSA 64.3	1 viol.	✓ Clean	`Cc1cccc(Cc2nc3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)cc(…`
CHEMBL4751045	P41216	6.72	377.5 Da LogP 3.90 TPSA 70.1	✓ Ro5	✓ Clean	`Cc1cccc(Cc2nc3cc(O[C@H]4CC[C@@H](C(N)=O)CC4)ccc…`
C6F	Q9ULC5	6.68	552.7 Da LogP 2.70 TPSA 121.1	1 viol.	Alert	`CCc1c(nc(c(n1)C(=O)N)Nc2ccc(c(c2)OC)N3CCC(CC3)N…`
CHEMBL4757253	P33121	6.62	338.4 Da LogP 3.97 TPSA 76.7	✓ Ro5	✓ Clean	`O=c1c2ccccc2oc2ccc(O[C@H]3CC[C@H](C(=O)O)CC3)cc…`
CHEMBL4761388	P33121	6.62	338.4 Da LogP 3.97 TPSA 76.7	✓ Ro5	✓ Clean	`O=c1c2ccccc2oc2ccc(O[C@H]3CC[C@@H](C(=O)O)CC3)c…`
CHEMBL4776019	P33121	6.51	340.4 Da LogP 4.36 TPSA 76.7	✓ Ro5	✓ Clean	`O=C(O)CCCCCCOc1ccc2oc3ccccc3c(=O)c2c1`
CHEMBL4757057	P41216	6.40	377.5 Da LogP 5.10 TPSA 51.5	1 viol.	✓ Clean	`Cc1cccc(Cc2cc3cc(O[C@H]4CC[C@@H](C(=O)O)CC4)ccc…`
CHEMBL4748493	P41216	6.36	420.5 Da LogP 4.20 TPSA 94.6	✓ Ro5	✓ Clean	`Cc1cccc(Cc2c(C(N)=O)c3cc(O[C@H]4CC[C@@H](C(=O)O…`
CHEMBL4787809	P41216	6.22	402.5 Da LogP 4.97 TPSA 75.2	✓ Ro5	✓ Clean	`Cc1cccc(Cc2c(C#N)c3cc(O[C@H]4CC[C@@H](C(=O)O)CC…`
CHEMBL4129274	P33121	—	851.5 Da LogP 4.76 TPSA 183.3	3 viol.	Alert	`C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOCCOCCOCC…`

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
ZINC36969733	0.814	284.3 Da LogP 4.22 TPSA 59.7	✓ Ro5	✓ Clean	`O=C(O)CCCCOc1ccc2oc3ccccc3c2c1`
ZINC4336799	0.711	270.2 Da LogP 2.41 TPSA 76.7	✓ Ro5	✓ Clean	`O=C(O)COc1ccc2oc3ccccc3c(=O)c2c1`
ZINC936069043	0.649	459.5 Da LogP -2.22 TPSA 217.8	1 viol.	✓ Clean	`CC[C@@H](C)[C@@H](N)C(=O)NS(=O)(=O)OC[C@@H]1O[C…`
ZINC12405780	0.646	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H]…`
ZINC12502832	0.646	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H]…`
ZINC79460727	0.646	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](…`
ZINC79460732	0.646	346.3 Da LogP -2.75 TPSA 188.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](…`
ZINC3869683	0.643	278.4 Da LogP -1.08 TPSA 98.7	✓ Ro5	✓ Clean	`CC(C)(CO)[C@H](O)C(=O)NCCC(=O)NCCS`
ZINC3869684	0.643	278.4 Da LogP -1.08 TPSA 98.7	✓ Ro5	✓ Clean	`CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS`
ZINC14967098	0.634	403.4 Da LogP -3.64 TPSA 217.8	1 viol.	✓ Clean	`NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…`
ZINC218033334	0.634	403.4 Da LogP -3.64 TPSA 217.8	1 viol.	✓ Clean	`NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…`
ZINC218033425	0.634	403.4 Da LogP -3.64 TPSA 217.8	1 viol.	✓ Clean	`NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…`
ZINC218033503	0.634	403.4 Da LogP -3.64 TPSA 217.8	1 viol.	✓ Clean	`NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc…`
ZINC38410787	0.631	339.3 Da LogP 4.07 TPSA 80.3	✓ Ro5	✓ Clean	`COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1O`
ZINC1083817667	0.627	459.5 Da LogP -2.22 TPSA 217.8	1 viol.	✓ Clean	`CC(C)C[C@@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n…`
ZINC936069053	0.627	459.5 Da LogP -2.22 TPSA 217.8	1 viol.	✓ Clean	`CC(C)C[C@@H](N)C(=O)NS(=O)(=O)OC[C@@H]1O[C@H](n…`
ZINC168710640	0.618	474.5 Da LogP -4.00 TPSA 260.9	2 viol.	✓ Clean	`NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](…`
ZINC168710738	0.618	474.5 Da LogP -4.00 TPSA 260.9	2 viol.	✓ Clean	`NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](…`
ZINC196120559	0.604	270.2 Da LogP 2.41 TPSA 76.7	✓ Ro5	✓ Clean	`O=C(O)COc1ccc2c(=O)c3ccccc3oc2c1`
ZINC24951137	0.603	417.4 Da LogP -2.41 TPSA 221.3	1 viol.	✓ Clean	`C[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H](n2cnc…`
ZINC13488353	0.600	459.5 Da LogP -1.38 TPSA 221.3	1 viol.	✓ Clean	`CC[C@H](C)[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@…`
ZINC165964817	0.593	352.4 Da LogP 4.48 TPSA 76.7	✓ Ro5	✓ Clean	`O=C(O)CCCCCOc1ccc2c(=O)c(-c3ccccc3)coc2c1`
ZINC1574270	0.589	421.4 Da LogP -0.26 TPSA 162.7	1 viol.	✓ Clean	`Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc4…`
ZINC3861767	0.589	421.4 Da LogP -0.26 TPSA 162.7	1 viol.	✓ Clean	`Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc4…`
ZINC5046095	0.582	388.3 Da LogP 0.22 TPSA 146.7	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1O[C@H](Oc2ccc3oc4ccccc4c(=O)c3c2)[…`
ZINC5046096	0.582	388.3 Da LogP 0.22 TPSA 146.7	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1O[C@@H](Oc2ccc3oc4ccccc4c(=O)c3c2)…`
ZINC5046097	0.582	388.3 Da LogP 0.22 TPSA 146.7	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1O[C@H](Oc2ccc3oc4ccccc4c(=O)c3c2)[…`
ZINC5046098	0.582	388.3 Da LogP 0.22 TPSA 146.7	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1O[C@@H](Oc2ccc3oc4ccccc4c(=O)c3c2)…`
ZINC26013454	0.580	300.3 Da LogP 2.02 TPSA 97.0	✓ Ro5	✓ Clean	`O=C(O)c1ccc2oc3ccc(OCCO)cc3c(=O)c2c1`
ZINC73315766	0.577	381.5 Da LogP 1.73 TPSA 119.3	✓ Ro5	✓ Clean	`CCCCCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](…`
ZINC73315769	0.577	381.5 Da LogP 1.73 TPSA 119.3	✓ Ro5	✓ Clean	`CCCCCCCSC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]…`
ZINC73315770	0.577	381.5 Da LogP 1.73 TPSA 119.3	✓ Ro5	✓ Clean	`CCCCCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](…`
ZINC73315774	0.577	381.5 Da LogP 1.73 TPSA 119.3	✓ Ro5	✓ Clean	`CCCCCCCSC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]…`
ZINC2643720	0.574	242.2 Da LogP 3.05 TPSA 59.7	✓ Ro5	✓ Clean	`O=C(O)COc1ccc2oc3ccccc3c2c1`
ZINC13547650	0.574	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)…`
ZINC4823971	0.574	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O…`
ZINC4823975	0.574	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](…`
ZINC4823980	0.574	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O…`
ZINC4823984	0.574	309.3 Da LogP -1.41 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](…`
ZINC33821383	0.571	459.5 Da LogP -1.38 TPSA 221.3	1 viol.	✓ Clean	`CC(C)C[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H](…`
ZINC4824159	0.565	344.4 Da LogP -2.42 TPSA 165.5	✓ Ro5	✓ Clean	`CS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@…`
ZINC4824161	0.565	344.4 Da LogP -2.42 TPSA 165.5	✓ Ro5	✓ Clean	`CS(=O)(=O)NC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@…`
ZINC4824165	0.565	344.4 Da LogP -2.42 TPSA 165.5	✓ Ro5	✓ Clean	`CS(=O)(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@…`
ZINC4824166	0.565	344.4 Da LogP -2.42 TPSA 165.5	✓ Ro5	✓ Clean	`CS(=O)(=O)NC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@…`
ZINC199796937	0.564	237.3 Da LogP 4.04 TPSA 26.0	✓ Ro5	✓ Clean	`Cc1cccc(Cc2nc3cc(C)ccc3o2)c1`
ZINC14967079	0.558	461.4 Da LogP -2.95 TPSA 258.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)/N=C(\O)…`
ZINC31260554	0.557	474.5 Da LogP -3.16 TPSA 264.4	2 viol.	✓ Clean	`NC(=O)CC[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H…`
ZINC31976683	0.557	474.5 Da LogP -3.16 TPSA 264.4	2 viol.	✓ Clean	`NC(=O)CC[C@H](N)/C(O)=N/S(=O)(=O)OC[C@H]1O[C@@H…`
ZINC1582675	0.556	403.3 Da LogP 0.23 TPSA 164.1	1 viol.	✓ Clean	`CCOP(=O)(OCC)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[…`
ZINC5486740	0.556	403.3 Da LogP 0.23 TPSA 164.1	1 viol.	✓ Clean	`CCOP(=O)(OCC)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)…`

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.