KpATCC43816 Protein target profile

periplasmic oligopeptide-binding protein

Accession: VK055_1485

Gene: AIK80105.1 oppA2 3D evidence: AlphaFold DB model + ColabFold model Metabolism Not in network UniProt A0A0H3GMH6

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Length 524

Pocket druggability (P2Rank · AlphaFold DB model) 0.969

Direct ligand evidence 0 55 total records

Functional annotation 0 EC 5 GO

Target summary

Promising target candidate with multiple supporting evidence streams.

Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.

Main supporting evidence

Independent pocket support: P2Rank + FPocket Both predictors report a high-scoring binding site (P2Rank 0.97, FPocket 0.77). Use the 3D pocket comparison to verify whether they identify the same site. No similar human protein detected The current BLAST sequence screen did not find a significant human match, lowering apparent off-target risk. Strong predicted binding pocket FPocket selected-pocket score 0.77. This is a computational pocket signal, not binding validation. Second pocket predictor agrees P2Rank predicted binding-site probability 0.97. Review the complete evidence below

Risks to review

Evidence coverage

Core evidence streams are available for this target.

Terms and data sources used on this page

PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.

AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.

ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.

pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.

FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.

Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.

PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.

ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.

ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.

LigQ / LigQ_2: an internal Target pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.

Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.

DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.

Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.

EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.

KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.

Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.

Prioritization evidence

Selectivity, essentiality, structural confidence, conservation, and predicted binding-site evidence.

Off-target risk

Human off-target: No hit
Gut microbiome similarity: 2.1% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 46.435 Higher values support similarity to known essential genes.
DEG E-value: 1.01e-157 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 95.87 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

P2Rank's binding-site probability is the primary druggability signal shown across the app; FPocket's druggability score is shown alongside it for comparison. Both estimate small-molecule pocket quality after applying the curated structure priority — neither is experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

Druggability (P2Rank) 0.969

Structure A0A0H3GMH6

Pocket Pocket 1

Druggability (FPocket) 0.773

Structure A0A0H3GMH6

Pocket Pocket 11

ColabFold model

P2Rank 0.964 · Pocket 1

FPocket 0.851 · Pocket 23

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 98 / 4744 genomes with a hit

Prevalence 2.1%

Metabolic context

Reactions catalyzed, pathway membership, and centrality in the genome-scale metabolic network.

This protein is not associated with the imported metabolic network for this genome.

Browse the genome's metabolic network

Imported from KpATCC43816.sbml · 2026-07-09

Sequence

Primary amino-acid sequence viewer.

MLAMSGGALAAQVPPGTQLAEKQELVRNNGSEPASLDPHKVESDVEFNIISDLFEGLVNVSPAGAIQPRLAERWENKDNLLWTFHLRPGLTWSDGTAITAQDIVWSWQRLVSPATASPYASYPGNMHIANAREIALGQKGPETLGVKALNDTTLQVTLTQPNAAFLAMLAHPSLVPIDKVLVERYADKWTRPEHIVTSGPYKLSQWVVNERLVAERNAKYWDNAHTVINKVTYLPISSEAADVNRYKAGEIDIVYTVPINQFAQLQKTMGDQLDVSPQLATYYYEFNTTRPPFNDARVRRALNMALDKDIIAGKVLGQGQRPAWLIGQPDIGGVTLHNPDYASWPREKRIAEAKKLLAQAGYDESHPLVFTLLYNTSESHQRIAIAASSMWKKNLGVEAKLQNQEWKTMLDTMHTHNFDAVRYAWIADYDDAATFLNTFRTGDSENTSQYSNPAYDAALRNAAQASDVATRGKYYQQAEDLLAQDVPAIPVYHYVRTHLVKPRVGGFTPDKLGYYYTKDMYIKK

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Subcellular localization

Localization: Periplasmic

Gene Ontology (GO)

GO:0043190 A complex for the transport of metabolites into and out of the cell, typically comprised of four domains; two membrane-associated domains and two ATP-binding domains at the intracellular face of the membrane, that form a central pore through the plasma membrane. Each of the four core domains may be encoded as a separate polypeptide or the domains can be fused in any one of a number of ways into multidomain polypeptides. In Bacteria and Archaebacteria, ABC transporters also include substrate binding proteins to bind substrate external to the cytoplasm and deliver it to the transporter.
GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
GO:0030288 The region between the inner (cytoplasmic or plasma) membrane and outer membrane of organisms with two membranes such as Gram negative bacteria. These periplasmic spaces are relatively thick and contain a thin peptidoglycan layer (PGL), also referred to as a thin cell wall.
GO:1904680 Enables the transfer of a peptide from one side of a membrane to the other.
GO:0015833 The directed movement of peptides, compounds of two or more amino acids where the alpha carboxyl group of one is bound to the alpha amino group of another, into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

19 records

Show feature table

Start	End	DB	Term	Name
13	38	MobiDBLite	mobidb-lite	consensus disorder prediction
66	444	Pfam	PF00496	Bacterial extracellular solute-binding proteins, family 5 Middle
66	444	InterPro	IPR000914	Solute-binding protein family 5 domain
1	20	Phobius	SIGNAL_PEPTIDE	Signal peptide region
21	524	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
23	522	CDD	cd08504	PBP2_OppA
14	523	PANTHER	PTHR30290	PERIPLASMIC BINDING COMPONENT OF ABC TRANSPORTER
14	523	InterPro	IPR039424	Solute-binding protein family 5
14	20	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
55	178	FunFam	G3DSA:3.90.76.10:FF:000001	Oligopeptide ABC transporter substrate-binding protein
280	495	Gene3D	G3DSA:3.10.105.10	-
2	13	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
280	496	FunFam	G3DSA:3.10.105.10:FF:000001	Oligopeptide ABC transporter, oligopeptide-binding protein
2	524	PIRSF	PIRSF002741	MppA
2	524	InterPro	IPR030678	Peptide/nickel binding protein, MppA-type
1	1	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
19	522	SUPERFAMILY	SSF53850	Periplasmic binding protein-like II
25	507	Gene3D	G3DSA:3.40.190.10	-
55	178	Gene3D	G3DSA:3.90.76.10	-

3D structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; AlphaFold DB and ColabFold models typically cover the full protein but remain computational predictions.

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Pocket score High Medium Low

How colors and pocket overlays are used

Uniform protein color marks the displayed model as a single molecular object.

Experimental PDB structures may be colored by chain to distinguish subunits or copies present in the file.

Pocket colors and alpha spheres are evidence overlays for predicted binding cavities; they are not alternative protein chains.

'Alpha spheres' is FPocket's own cavity-shape geometry, imported when available and aligned with the loaded structure.

'Pocket atoms'/'Predicted site atoms' show the pocket's residue atoms instead: P2Rank reports residues rather than alpha spheres, and FPocket falls back to this when alpha-sphere geometry is unavailable or doesn't align.

'No pocket geometry' means neither alpha spheres nor residue-position data could be found for that pocket; the layer just highlights the same residues as 'Nearby residues'.

Pocket details Inspect a specific pocket, or open the full viewer

Binding pockets · P2Rank

Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1

0.969

Likely same site as FPocket 1 2.0 Å 31 shared residues 100% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.721

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Surrounding area

Pocket 3 P2Rank #3

0.104

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Surrounding area

Pocket 4 P2Rank #4

0.095

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Surrounding area

Pocket 5 P2Rank #5

0.057

Likely same site as FPocket 1 7.9 Å 10 shared residues 100% of smaller site

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Surrounding area

Binding pockets · FPocket

Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4

Pocket 1 FPocket #11

0.773

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Surrounding area

Pocket 2 FPocket #1

0.474 Unusual size

Likely same site as P2Rank 1 2.0 Å 31 shared residues 100% of smaller site

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Surrounding area

Binding pockets · P2Rank

Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1

0.964

Likely same site as FPocket 1 1.3 Å 31 shared residues 97% of smaller site

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Surrounding area

Pocket 2 P2Rank #2

0.674

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Surrounding area

Pocket 3 P2Rank #3

0.075

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Surrounding area

Pocket 4 P2Rank #4

0.068

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Surrounding area

Pocket 5 P2Rank #5

0.025

Likely same site as FPocket 1 7.1 Å 12 shared residues 100% of smaller site

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Surrounding area

Binding pockets · FPocket

Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4

Pocket 1 FPocket #23

0.851

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Surrounding area

Pocket 2 FPocket #1

0.309 Unusual size

Likely same site as P2Rank 1 1.3 Å 31 shared residues 97% of smaller site

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Surrounding area

All structural evidence 0 experimental · 2 predicted

Structural evidence

0 + 2

Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold DB AF_A0A0H3GMH6	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold VK055_1485	ColabFold	—	—	full sequence	—	Loaded

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.

55 records

Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 same-protein records

Transferred evidence 5 records from similar proteins

Structural ligands 5 0 loaded crystals

Measured bioactivity 0 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

GDS PDB via homolog 612.6 Da · LogP -3.88 · TPSA 317.6 Open detail RCSB PDB

IUM PDB via homolog Detail RCSB PDB

MHI PDB via homolog Detail RCSB PDB

MLI PDB via homolog Detail RCSB PDB

U1 PDB via homolog Detail RCSB PDB

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in Target, 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
GDS RCSB PDB	3M8U	B8F653	612.6 Da LogP -3.88 TPSA 317.6	3 viol.	✓ Clean	`C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)…`
IUM RCSB PDB	1B40	P06202	270.0 Da LogP -2.38 TPSA 46.1	✓ Ro5	✓ Clean	`[O-][U+4][O-]`
MHI RCSB PDB	3O9P	P77348	390.4 Da LogP -2.17 TPSA 222.1	1 viol.	✓ Clean	`C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=…`
MLI RCSB PDB	3M8U	B8F653	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
U1 RCSB PDB	1B05	P06202	238.0 Da LogP 0.00 TPSA 0.0	✓ Ro5	✓ Clean	`[U]`

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
ZINC2390999 ZINC	0.655	275.3 Da LogP -1.99 TPSA 172.8	✓ Ro5	✓ Clean	`NC(=O)CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O`
ZINC13514809 ZINC	0.650	404.4 Da LogP -1.77 TPSA 222.1	1 viol.	✓ Clean	`NCCCC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](N)C(=O)O…`
ZINC2242980 ZINC	0.649	218.2 Da LogP -1.23 TPSA 129.7	✓ Ro5	✓ Clean	`C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O`
ZINC2560662 ZINC	0.649	218.2 Da LogP -1.23 TPSA 129.7	✓ Ro5	✓ Clean	`C[C@@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O`
ZINC13514803 ZINC	0.641	347.3 Da LogP -1.88 TPSA 196.1	1 viol.	✓ Clean	`C[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=…`
ZINC15261541 ZINC	0.641	261.3 Da LogP -1.51 TPSA 155.7	✓ Ro5	✓ Clean	`NCCC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O`
ZINC1575564 ZINC	0.632	202.3 Da LogP 0.09 TPSA 92.4	✓ Ro5	✓ Clean	`CCCC[C@H](NC(=O)[C@@H](C)N)C(=O)O`
ZINC1575565 ZINC	0.632	202.3 Da LogP 0.09 TPSA 92.4	✓ Ro5	✓ Clean	`CCCC[C@@H](NC(=O)[C@@H](C)N)C(=O)O`
ZINC1575566 ZINC	0.632	202.3 Da LogP 0.09 TPSA 92.4	✓ Ro5	✓ Clean	`CCCC[C@H](NC(=O)[C@H](C)N)C(=O)O`
ZINC1575567 ZINC	0.632	202.3 Da LogP 0.09 TPSA 92.4	✓ Ro5	✓ Clean	`CCCC[C@@H](NC(=O)[C@H](C)N)C(=O)O`
ZINC2242694 ZINC	0.632	276.2 Da LogP -1.39 TPSA 167.0	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O`
ZINC2504612 ZINC	0.632	217.2 Da LogP -1.83 TPSA 135.5	✓ Ro5	✓ Clean	`C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O`
ZINC2547582 ZINC	0.632	276.2 Da LogP -1.39 TPSA 167.0	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O`
ZINC2560934 ZINC	0.632	217.2 Da LogP -1.83 TPSA 135.5	✓ Ro5	✓ Clean	`C[C@H](N)C(=O)N[C@H](CCC(N)=O)C(=O)O`
ZINC2560982 ZINC	0.632	217.2 Da LogP -1.83 TPSA 135.5	✓ Ro5	✓ Clean	`C[C@@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O`
ZINC3204007 ZINC	0.632	203.2 Da LogP -1.36 TPSA 118.4	✓ Ro5	✓ Clean	`C[C@H](N)C(=O)N[C@@H](CCCN)C(=O)O`
ZINC4096970 ZINC	0.632	405.4 Da LogP -2.04 TPSA 233.4	1 viol.	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)…`
ZINC4523272 ZINC	0.632	217.2 Da LogP -1.83 TPSA 135.5	✓ Ro5	✓ Clean	`C[C@@H](N)C(=O)N[C@H](CCC(N)=O)C(=O)O`
ZINC4545890 ZINC	0.632	276.2 Da LogP -1.39 TPSA 167.0	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O`
ZINC4545891 ZINC	0.632	276.2 Da LogP -1.39 TPSA 167.0	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O`
ZINC15722130 ZINC	0.617	488.5 Da LogP -2.61 TPSA 243.0	1 viol.	✓ Clean	`C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)…`
ZINC255987061 ZINC	0.617	488.5 Da LogP -2.61 TPSA 243.0	1 viol.	✓ Clean	`C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@H](CCCCN)C(=O)N…`
ZINC255987062 ZINC	0.617	488.5 Da LogP -2.61 TPSA 243.0	1 viol.	✓ Clean	`C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@H](CCCCN)C(=O)N…`
ZINC255987063 ZINC	0.617	488.5 Da LogP -2.61 TPSA 243.0	1 viol.	✓ Clean	`C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@H](CCCCN)C(=O)N…`
ZINC255987064 ZINC	0.617	488.5 Da LogP -2.61 TPSA 243.0	1 viol.	✓ Clean	`C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@H](CCCCN)C(=O)N…`
ZINC2522662 ZINC	0.615	217.3 Da LogP -0.97 TPSA 118.4	✓ Ro5	✓ Clean	`C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O`
ZINC3014479 ZINC	0.615	217.3 Da LogP -0.97 TPSA 118.4	✓ Ro5	✓ Clean	`C[C@@H](N)C(=O)N[C@@H](CCCCN)C(=O)O`
ZINC3014482 ZINC	0.615	217.3 Da LogP -0.97 TPSA 118.4	✓ Ro5	✓ Clean	`C[C@H](N)C(=O)N[C@H](CCCCN)C(=O)O`
ZINC3014483 ZINC	0.615	217.3 Da LogP -0.97 TPSA 118.4	✓ Ro5	✓ Clean	`C[C@@H](N)C(=O)N[C@H](CCCCN)C(=O)O`
ZINC2504764 ZINC	0.590	232.2 Da LogP -0.84 TPSA 129.7	✓ Ro5	✓ Clean	`CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O`
ZINC2384788 ZINC	0.575	260.3 Da LogP -0.21 TPSA 129.7	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O`
ZINC2567650 ZINC	0.571	288.3 Da LogP -2.33 TPSA 164.6	✓ Ro5	✓ Clean	`C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C…`
ZINC15261332 ZINC	0.568	303.3 Da LogP -1.99 TPSA 191.6	1 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O`
ZINC13507519 ZINC	0.564	234.2 Da LogP -2.26 TPSA 150.0	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CO)C(=O)O)C(=O)O`
ZINC2579085 ZINC	0.558	245.3 Da LogP -1.83 TPSA 154.3	1 viol.	✓ Clean	`C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O`
ZINC8577164 ZINC	0.558	245.3 Da LogP -1.83 TPSA 154.3	1 viol.	✓ Clean	`C[C@@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O`
ZINC3873037 ZINC	0.553	363.4 Da LogP -0.79 TPSA 158.8	1 viol.	✓ Clean	`CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(=…`
ZINC1605717 ZINC	0.552	230.3 Da LogP 0.59 TPSA 92.4	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C`
ZINC1605718 ZINC	0.552	230.3 Da LogP 0.59 TPSA 92.4	✓ Ro5	✓ Clean	`CC(C)C[C@@H](N)C(=O)N[C@H](C(=O)O)C(C)C`
ZINC1605719 ZINC	0.552	230.3 Da LogP 0.59 TPSA 92.4	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)N[C@@H](C(=O)O)C(C)C`
ZINC1605720 ZINC	0.552	230.3 Da LogP 0.59 TPSA 92.4	✓ Ro5	✓ Clean	`CC(C)C[C@@H](N)C(=O)N[C@@H](C(=O)O)C(C)C`
ZINC3870040 ZINC	0.550	250.3 Da LogP -1.32 TPSA 129.7	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O`
ZINC3870041 ZINC	0.550	250.3 Da LogP -1.32 TPSA 129.7	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@H](CS)C(=O)O)C(=O)O`
ZINC3870042 ZINC	0.550	250.3 Da LogP -1.32 TPSA 129.7	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O`
ZINC3870043 ZINC	0.550	250.3 Da LogP -1.32 TPSA 129.7	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)N[C@H](CS)C(=O)O)C(=O)O`
ZINC4726537 ZINC	0.542	453.4 Da LogP -2.47 TPSA 265.8	✓ Ro5	Alert	`[N-]=[N+]=CC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)C=[N…`
ZINC149650903 ZINC	0.538	382.5 Da LogP -1.80 TPSA 184.8	1 viol.	✓ Clean	`C[C@H](N)C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@H](C)N…`
ZINC1708198 ZINC	0.537	220.3 Da LogP -0.34 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@H](NC(=O)[C@@H](C)N)C(=O)O`
ZINC1708199 ZINC	0.537	220.3 Da LogP -0.34 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@@H](NC(=O)[C@H](C)N)C(=O)O`
ZINC1708200 ZINC	0.537	220.3 Da LogP -0.34 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@@H](NC(=O)[C@@H](C)N)C(=O)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.

Cross-references

External database identifiers for this protein, its structures, ligands, and metabolic reactions.

Sequence

UniProt A0A0H3GMH6