Protein profile

HT085_RS00125

prolyl oligopeptidase family serine peptidase

Genome: NZ_AP023069.1

Gene: N776_09215 TUM19854C_00210 E8M63_03400 Structure source: AlphaFold UniProt A0AA44ZGT4 UniProt A0AAQ1DU23

Export view

Amino acids 671

Annotations 4

Features 23

PDB binders 2

Overview

Basic information about this protein and its source genome.

Accession: HT085_RS00125
Assembly: Neisseria gonorrhoeae strain TUM19854 chromosome, complete genome
Gene: N776_09215 TUM19854C_00210 E8M63_03400
Status: annotated
Amino acids: 671
Structure source: AlphaFold

GO:0004252 Catalysis of the hydrolysis of internal, alpha-peptide bonds in a polypeptide chain by a catalytic mechanism that involves a catalytic triad consisting of a serine nucleophile that is activated by a proton relay involving an acidic residue (e.g. aspartate or glutamate) and a basic residue (usually histidine). GO:0006508 The hydrolysis of proteins into smaller polypeptides and/or amino acids by cleavage of their peptide bonds. GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0070012 Catalysis of the hydrolysis of a peptide bond in an oligopeptide, i.e. a molecule containing a small number (2 to 20) of amino acid residues connected by peptide bonds.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Unknown

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 Medium

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

GO:0004252 Catalysis of the hydrolysis of internal, alpha-peptide bonds in a polypeptide chain by a catalytic mechanism that involves a catalytic triad consisting of a serine nucleophile that is activated by a proton relay involving an acidic residue (e.g. aspartate or glutamate) and a basic residue (usually histidine).
GO:0006508 The hydrolysis of proteins into smaller polypeptides and/or amino acids by cleavage of their peptide bonds.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0070012 Catalysis of the hydrolysis of a peptide bond in an oligopeptide, i.e. a molecule containing a small number (2 to 20) of amino acid residues connected by peptide bonds.

Sequence Features

Domain/signature hits from InterPro and related databases.

23 records

Show feature table

Start	End	DB	Term	Name
4	633	Gene3D	G3DSA:3.40.50.1820	alpha/beta hydrolase
4	633	InterPro	IPR029058	Alpha/Beta hydrolase fold
4	409	SUPERFAMILY	SSF50993	Peptidase/esterase 'gauge' domain
5	403	Pfam	PF02897	Prolyl oligopeptidase, N-terminal beta-propeller domain
5	403	InterPro	IPR023302	Peptidase S9A, N-terminal domain
603	625	PRINTS	PR00862	Prolyl oligopeptidase serine protease (S9A) signature
603	625	InterPro	IPR002470	Peptidase S9A, prolyl oligopeptidase
528	548	PRINTS	PR00862	Prolyl oligopeptidase serine protease (S9A) signature
528	548	InterPro	IPR002470	Peptidase S9A, prolyl oligopeptidase
584	599	PRINTS	PR00862	Prolyl oligopeptidase serine protease (S9A) signature
584	599	InterPro	IPR002470	Peptidase S9A, prolyl oligopeptidase
470	494	PRINTS	PR00862	Prolyl oligopeptidase serine protease (S9A) signature
470	494	InterPro	IPR002470	Peptidase S9A, prolyl oligopeptidase
443	461	PRINTS	PR00862	Prolyl oligopeptidase serine protease (S9A) signature
443	461	InterPro	IPR002470	Peptidase S9A, prolyl oligopeptidase
498	517	PRINTS	PR00862	Prolyl oligopeptidase serine protease (S9A) signature
498	517	InterPro	IPR002470	Peptidase S9A, prolyl oligopeptidase
467	670	Pfam	PF00326	Prolyl oligopeptidase family
467	670	InterPro	IPR001375	Peptidase S9, prolyl oligopeptidase, catalytic domain
4	647	PANTHER	PTHR42881	PROLYL ENDOPEPTIDASE
414	670	SUPERFAMILY	SSF53474	alpha/beta-Hydrolases
414	670	InterPro	IPR029058	Alpha/Beta hydrolase fold
55	406	Gene3D	G3DSA:2.130.10.120	-

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...

Legend High Medium Low

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 HT085_RS00125	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
3				0.682
17				0.574
6				0.255

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	13.35	0.6
2	7.88	0.353
3	7.62	0.338
4	5.94	0.241
5	3.99	0.129

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.

65 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
15P	3IUR	Q9X6R4	1529.8 Da LogP 0.17 TPSA 334.1	2 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO…`
BKO	6JCI	A0A1X9T5X9	466.6 Da LogP 3.51 TPSA 70.1	✓ Ro5	✓ Clean	`c1ccc(cc1)/C=C/c2ccccc2OCCCC(=O)N3CC(CC3C(=O)N4…`

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
CHEMBL189620	Q9QUR6	9.52	339.4 Da LogP 2.51 TPSA 64.4	✓ Ro5	✓ Clean	`N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1`
ZPR	Q9QUR6	9.46	330.4 Da LogP 1.98 TPSA 66.9	✓ Ro5	✓ Clean	`c1ccc(cc1)COC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C=O`
CHEMBL1086705	Q9QUR6	8.62	378.4 Da LogP 2.94 TPSA 66.9	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCN1C(=O)[C@H]1Cc2ccccc2N1C(=O)OCc1c…`
CHEMBL345903	Q9QUR6	8.62	378.4 Da LogP 2.94 TPSA 66.9	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCN1C(=O)C1Cc2ccccc2N1C(=O)OCc1ccccc1`
CHEMBL154968	Q9QUR6	8.52	343.4 Da LogP 2.73 TPSA 63.7	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCN1C(=O)[C@H]1CCCC[C@H]1C(=O)OCc1cc…`
CHEMBL155614	Q9QUR6	8.52	343.4 Da LogP 2.73 TPSA 63.7	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCN1C(=O)[C@H]1CCCC[C@@H]1C(=O)OCc1c…`
CHEMBL3236271	Q9QUR6	8.51	342.5 Da LogP 2.66 TPSA 52.7	✓ Ro5	✓ Clean	`[11CH3]Nc1ccc(CCCC(=O)N2CCC[C@H]2C(=O)N2CCCC2)c…`
CHEMBL4549821	Q9QUR6	8.48	313.4 Da LogP 2.03 TPSA 73.2	✓ Ro5	✓ Clean	`C[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1C#N`
CHEMBL289651	Q9QUR6	8.33	314.4 Da LogP 2.62 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1CCCN1C(=O)CCCc1ccccc1)N1CCCC1`
CHEMBL4528594	Q9QUR6	7.04	356.4 Da LogP 1.39 TPSA 103.9	✓ Ro5	✓ Clean	`C[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1c1nnn[…`
CHEMBL4465322	Q9QUR6	6.58	299.4 Da LogP 1.64 TPSA 73.2	✓ Ro5	✓ Clean	`N#C[C@@H]1CCCN1C(=O)CNC(=O)CCCc1ccccc1`
CHEMBL4556841	Q9QUR6	6.53	302.4 Da LogP 2.48 TPSA 40.6	✓ Ro5	✓ Clean	`C[C@@H](C(=O)N1CCCC1)N(C)C(=O)CCCc1ccccc1`
CHEMBL4536787	Q9QUR6	—	313.4 Da LogP 1.98 TPSA 64.4	✓ Ro5	✓ Clean	`CN(CC(=O)N1CCC[C@H]1C#N)C(=O)CCCc1ccccc1`

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`
ZINC3803443	1.000	330.4 Da LogP 1.98 TPSA 66.9	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1`
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`
ZINC16124510	0.814	233.3 Da LogP 1.99 TPSA 46.6	✓ Ro5	✓ Clean	`O=C[C@H]1CCCN1C(=O)OCc1ccccc1`
ZINC2527696	0.814	233.3 Da LogP 1.99 TPSA 46.6	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCN1C(=O)OCc1ccccc1`
ZINC14808384	0.773	247.3 Da LogP 2.38 TPSA 46.6	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCCN1C(=O)OCc1ccccc1`
ZINC2577451	0.773	247.3 Da LogP 2.38 TPSA 46.6	✓ Ro5	✓ Clean	`O=C[C@H]1CCCCN1C(=O)OCc1ccccc1`
ZINC1576171	0.761	346.4 Da LogP 1.86 TPSA 87.2	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccc…`
ZINC1576172	0.761	346.4 Da LogP 1.86 TPSA 87.2	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)OCc1cccc…`
ZINC1576173	0.761	346.4 Da LogP 1.86 TPSA 87.2	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1cccc…`
ZINC1576174	0.761	346.4 Da LogP 1.86 TPSA 87.2	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)OCc1ccccc1`
ZINC575419714	0.727	312.4 Da LogP 0.42 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCSCCOCCOCCO`
ZINC11622	0.723	302.4 Da LogP 2.41 TPSA 49.9	✓ Ro5	✓ Clean	`O=C([C@H]1CCCN1C(=O)OCc1ccccc1)N1CCCC1`
ZINC57064	0.723	302.4 Da LogP 2.41 TPSA 49.9	✓ Ro5	✓ Clean	`O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CCCC1`
ZINC43763716	0.714	360.4 Da LogP 1.95 TPSA 76.2	✓ Ro5	✓ Clean	`COC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1cc…`
ZINC72149813	0.714	329.4 Da LogP 1.43 TPSA 52.7	✓ Ro5	✓ Clean	`O=C([C@H]1CNCCN1C(=O)CCCc1ccccc1)N1CCCC1`
ZINC72149814	0.714	329.4 Da LogP 1.43 TPSA 52.7	✓ Ro5	✓ Clean	`O=C([C@@H]1CNCCN1C(=O)CCCc1ccccc1)N1CCCC1`
ZINC105333	0.711	249.3 Da LogP 1.87 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1CCCN1C(=O)OCc1ccccc1`
ZINC130672	0.711	249.3 Da LogP 1.87 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CCCN1C(=O)OCc1ccccc1`
ZINC11620	0.708	316.4 Da LogP 2.80 TPSA 49.9	✓ Ro5	✓ Clean	`O=C([C@H]1CCCN1C(=O)OCc1ccccc1)N1CCCCC1`
ZINC3803447	0.708	316.4 Da LogP 2.80 TPSA 49.9	✓ Ro5	✓ Clean	`O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CCCCC1`
ZINC115163232	0.700	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCCO`
ZINC258837490	0.700	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCCO`
ZINC399373	0.696	248.3 Da LogP 1.27 TPSA 72.6	✓ Ro5	✓ Clean	`NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1`
ZINC399374	0.696	248.3 Da LogP 1.27 TPSA 72.6	✓ Ro5	✓ Clean	`NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1`
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`
ZINC139245161	0.681	247.3 Da LogP 2.38 TPSA 46.6	✓ Ro5	✓ Clean	`CC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1`
ZINC197339880	0.681	247.3 Da LogP 2.38 TPSA 46.6	✓ Ro5	✓ Clean	`CC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1`
ZINC95642228	0.681	247.3 Da LogP 1.72 TPSA 79.4	✓ Ro5	✓ Clean	`N=C(N)[C@H]1CCCN1C(=O)OCc1ccccc1`
ZINC95642229	0.681	247.3 Da LogP 1.72 TPSA 79.4	✓ Ro5	✓ Clean	`N=C(N)[C@@H]1CCCN1C(=O)OCc1ccccc1`
ZINC57122	0.674	263.3 Da LogP 2.26 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1CCCCN1C(=O)OCc1ccccc1`
ZINC57123	0.674	263.3 Da LogP 2.26 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CCCCN1C(=O)OCc1ccccc1`
ZINC60399	0.673	338.4 Da LogP 3.10 TPSA 58.6	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@H]1CCCN1C(=O)OCc1ccccc1`
ZINC60400	0.673	338.4 Da LogP 3.10 TPSA 58.6	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)OCc1ccccc1`
ZINC34090537	0.667	318.4 Da LogP 1.65 TPSA 59.1	✓ Ro5	✓ Clean	`O=C([C@H]1CCCN1C(=O)OCc1ccccc1)N1CCOCC1`
ZINC575432150	0.667	344.4 Da LogP -0.89 TPSA 100.5	✓ Ro5	✓ Clean	`COCCOCCOCCS(=O)(=O)CCOCCOCCO`

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.