Target candidate with partial support; inspect missing evidence before prioritizing.
Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.
Main supporting evidence
Risks to review
Evidence coverage
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
- Hit
- Human identity (%)
- 48.077 Lower values reduce human off-target concern.
- Human E-value
- 7.26e-06
- Gut microbiome similarity
- 0.1% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.
Essentiality
- Essential (DEG)
- N
- DEG identity (%)
- 32.937 Higher values support similarity to known essential genes.
Structure confidence
- ColabFold pLDDT
- 96.17 0-100 confidence; >70 supports local structural interpretation.
Binding-site evidence
AlphaFold DB / UniProt modelP2Rank'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.
Sequence
Primary amino-acid sequence viewer.
MSTQMMKAVQQHAFGGPEVLSYEDAPMPVLQAGEVLVQVHAVGVNPPDSYLRDGYQQLPPEWRPEVRFPLILGTDLSGVVVARADDVREVAVGDEVYAMARFPEGAAGGSRAYAEYVSVPVSDLARKPLTLSHQQAAAVPMSLLTAWQFMIDPGHEVANPLQPGPHRPVPLAGKRVLVNGAAGGVGHFAVQLAKWQGAEVIAVAAGRHEAFLRQLGADSVIDYTTTAVEETVRDLDLVIDAPGGPASGRFLRTLRPGGALYPIFPLGFAGTEEARQRGVTVSTTQVRSSGAQLARLADLLDAGVIRVAIDSVFPLAQAQMAHERAAQGHLEGKIVLSVMDSSAG
Functional annotations
Enzyme classification and Gene Ontology terms linked to this protein.
Subcellular localization
- Localization
- Cytoplasmic
Gene Ontology (GO)
2- GO:0008270 Binding to a zinc ion (Zn).
- GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.
Sequence domains and features
Domain and signature matches imported from InterPro and related databases.
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 13 | 335 | Gene3D | G3DSA:3.90.180.10 | - |
| 2 | 158 | SUPERFAMILY | SSF50129 | GroES-like |
| 2 | 158 | InterPro | IPR011032 | GroES-like superfamily |
| 6 | 336 | CDD | cd05289 | MDR_like_2 |
| 131 | 303 | SUPERFAMILY | SSF51735 | NAD(P)-binding Rossmann-fold domains |
| 131 | 303 | InterPro | IPR036291 | NAD(P)-binding domain superfamily |
| 173 | 194 | ProSitePatterns | PS01162 | Quinone oxidoreductase / zeta-crystallin signature. |
| 173 | 194 | InterPro | IPR002364 | Quinone oxidoreductase/zeta-crystallin, conserved site |
| 15 | 336 | SMART | SM00829 | PKS_ER_names_mod |
| 15 | 336 | InterPro | IPR020843 | Polyketide synthase, enoylreductase domain |
| 33 | 105 | Pfam | PF08240 | Alcohol dehydrogenase GroES-like domain |
| 33 | 105 | InterPro | IPR013154 | Alcohol dehydrogenase-like, N-terminal |
| 142 | 287 | Gene3D | G3DSA:3.40.50.720 | - |
| 2 | 338 | PANTHER | PTHR11695 | ALCOHOL DEHYDROGENASE RELATED |
| 215 | 336 | Pfam | PF13602 | Zinc-binding dehydrogenase |
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.
How colors and pocket overlays are used
Pocket details Inspect a specific pocket, or open the full viewer
- Method
- -
- Score
- -
- Visible layer
- -
- Residues
- -
- Pocket properties
- -
Selecting a pocket opens its details and centers the viewer without clearing other active layers. Use Focus this pocket when you want to hide the rest; use Surface for the wider residue environment.
Binding pockets · P2Rank
Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
Binding pockets · P2Rank
Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2
Binding pockets · FPocket
Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4
All structural evidence
Structural evidence
0 + 2Experimental 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_A0A0H3GS18
|
AlphaFold DB | — | — | full sequence | — | Viewing |
|
ColabFold
VK055_1076
|
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.
Structural ligand evidence is available for this target.
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 |
|---|---|---|---|---|---|---|
| 1XX RCSB PDB | O23939 | 128.1 Da LogP 0.76 TPSA 46.5 | ✓ Ro5 | ✓ Clean |
C[C@@H]1C(=O)C(=C(O1)C)O
|
|
| 2XX RCSB PDB | O23939 | 142.2 Da LogP 1.15 TPSA 46.5 | ✓ Ro5 | ✓ Clean |
CC[C@@H]1C(=O)C(=C(O1)C)O
|
|
| 3XX RCSB PDB | O23939 | 140.1 Da LogP 1.28 TPSA 46.5 | ✓ Ro5 | ✓ Clean |
C/C=C/1\C(=O)C(=C(O1)C)O
|
|
| 4XX RCSB PDB | O23939 | 114.1 Da LogP 0.38 TPSA 46.5 | ✓ Ro5 | ✓ Clean |
CC1=C(C(=O)CO1)O
|
|
| 8ID RCSB PDB | P00330 | 790.3 Da LogP -2.41 TPSA 318.3 | 3 viol. | ✓ Clean |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P…
|
|
| BMD RCSB PDB | P42328 | 87.1 Da LogP 0.27 TPSA 43.1 | ✓ Ro5 | ✓ Clean |
CCCC(=O)N
|
|
| CO7 RCSB PDB | Q9Y7D0 | 835.6 Da LogP -0.76 TPSA 363.6 | 3 viol. | ✓ Clean |
C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@…
|
|
| ETF RCSB PDB | P00330 | 100.0 Da LogP 0.54 TPSA 20.2 | ✓ Ro5 | ✓ Clean |
C(C(F)(F)F)O
|
|
| KZH RCSB PDB | Q9SV68 | 292.4 Da LogP 4.84 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CCC=CCC(=O)C=CC=CCCCCCCCC(=O)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).
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 |
|---|---|---|---|---|---|
| ZINC71404741 ZINC | 0.641 | 292.4 Da LogP 4.84 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CC/C=C\C/C=C\C=C\C(=O)CCCCCCCC(=O)O
|
| ZINC1775964273 ZINC | 0.639 | 224.3 Da LogP 3.11 TPSA 54.4 | ✓ Ro5 | ✓ Clean |
CC(=O)/C=C/C=C/CCCCCCC(=O)O
|
| ZINC1693895 ZINC | 0.632 | 227.4 Da LogP 4.17 TPSA 43.1 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCCC(N)=O
|
| ZINC2170606 ZINC | 0.632 | 213.4 Da LogP 3.78 TPSA 43.1 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCC(N)=O
|
| ZINC86040350 ZINC | 0.632 | 241.4 Da LogP 4.56 TPSA 43.1 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCCCC(N)=O
|
| ZINC8689949 ZINC | 0.632 | 255.4 Da LogP 4.95 TPSA 43.1 | ✓ Ro5 | ✓ Clean |
CCCCCCCCCCCCCCCC(N)=O
|
| ZINC2297732054 ZINC | 0.595 | 294.4 Da LogP 4.63 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
CCC=CC[C@H](O)C=CC=CCCCCCCCC(=O)O
|
| ZINC2333257289 ZINC | 0.595 | 294.4 Da LogP 4.63 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
CCC=CC[C@@H](O)C=CC=CCCCCCCCC(=O)O
|
| ZINC34961834 ZINC | 0.595 | 294.4 Da LogP 4.63 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
CC/C=C\C[C@H](O)/C=C/C=C\CCCCCCCC(=O)O
|
| ZINC83314730 ZINC | 0.595 | 266.4 Da LogP 3.85 TPSA 57.5 | ✓ Ro5 | ✓ Clean |
CC/C=C\C[C@H](O)/C=C/C=C\CCCCCC(=O)O
|
| ZINC33822120 ZINC | 0.595 | 250.4 Da LogP 4.88 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
CC/C=C\C/C=C\C/C=C\CCCCCC(=O)O
|
| ZINC65742970 ZINC | 0.575 | 310.4 Da LogP 4.04 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=C(O)CCCC(=O)/C=C/C=C\CCCCCCCCCO
|
| ZINC117698057 ZINC | 0.558 | 310.4 Da LogP 4.03 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
CC/C=C\C[C@H](O)C(=O)C/C=C\CCCCCCCC(=O)O
|
| ZINC43898792 ZINC | 0.553 | 334.5 Da LogP 4.37 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
CCCCC/C=C\CC(=O)/C=C\C=C/C=C/[C@@H](O)CCCC(=O)O
|
| ZINC4632131 ZINC | 0.553 | 334.5 Da LogP 4.37 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
CCCCC/C=C\CC(=O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O
|
| ZINC12503278 ZINC | 0.548 | 335.2 Da LogP -2.20 TPSA 163.4 | ✓ Ro5 | ✓ Clean |
NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H…
|
| ZINC1532667 ZINC | 0.548 | 335.2 Da LogP -2.20 TPSA 163.4 | ✓ Ro5 | ✓ Clean |
NC(=O)c1ccc[n+]([C@H]2O[C@@H](COP(=O)(O)O)[C@H]…
|
| ZINC2545161 ZINC | 0.548 | 335.2 Da LogP -2.20 TPSA 163.4 | ✓ Ro5 | ✓ Clean |
NC(=O)c1ccc[n+]([C@@H]2O[C@@H](COP(=O)(O)O)[C@H…
|
| ZINC3870109 ZINC | 0.548 | 335.2 Da LogP -2.20 TPSA 163.4 | ✓ Ro5 | ✓ Clean |
NC(=O)c1ccc[n+]([C@@H]2O[C@@H](COP(=O)(O)O)[C@@…
|
| ZINC40465856 ZINC | 0.548 | 335.2 Da LogP -2.20 TPSA 163.4 | ✓ Ro5 | ✓ Clean |
NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@H]…
|
| ZINC40762833 ZINC | 0.548 | 335.2 Da LogP -2.20 TPSA 163.4 | ✓ Ro5 | ✓ Clean |
NC(=O)c1ccc[n+]([C@H]2O[C@H](COP(=O)(O)O)[C@@H]…
|
| ZINC4228273 ZINC | 0.548 | 335.2 Da LogP -2.20 TPSA 163.4 | ✓ Ro5 | ✓ Clean |
NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H…
|
| ZINC77311638 ZINC | 0.548 | 335.2 Da LogP -2.20 TPSA 163.4 | ✓ Ro5 | ✓ Clean |
NC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@H]…
|
| ZINC104393063 ZINC | 0.545 | 297.5 Da LogP 4.91 TPSA 60.2 | ✓ Ro5 | ✓ Clean |
CCCCCCCC(=O)CCCCCCCCCC(N)=O
|
| ZINC100104443 ZINC | 0.543 | 282.4 Da LogP 4.35 TPSA 66.8 | ✓ Ro5 | ✓ Clean |
CC/C=C\C[C@@H](/C=C/C=C\CCCCCC(=O)O)OO
|
| ZINC3871401 ZINC | 0.533 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…
|
| ZINC3871402 ZINC | 0.533 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…
|
| ZINC3871403 ZINC | 0.533 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…
|
| ZINC3871404 ZINC | 0.533 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…
|
| ZINC4096223 ZINC | 0.533 | 427.2 Da LogP -1.75 TPSA 232.6 | 2 viol. | ✓ Clean |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…
|
| ZINC116475206 ZINC | 0.529 | 284.4 Da LogP 3.42 TPSA 86.2 | ✓ Ro5 | ✓ Clean |
NC(=O)CCCCCCCCCCCCCCC(N)=O
|
| ZINC1587906 ZINC | 0.529 | 200.3 Da LogP 1.08 TPSA 86.2 | ✓ Ro5 | ✓ Clean |
NC(=O)CCCCCCCCC(N)=O
|
| ZINC71771467 ZINC | 0.529 | 256.4 Da LogP 2.64 TPSA 86.2 | ✓ Ro5 | ✓ Clean |
NC(=O)CCCCCCCCCCCCC(N)=O
|
| ZINC31159201 ZINC | 0.528 | 228.3 Da LogP 2.83 TPSA 74.6 | ✓ Ro5 | ✓ Clean |
O=C(O)C/C=C\CCCCCCCC(=O)O
|
| ZINC1531062 ZINC | 0.514 | 226.4 Da LogP 4.55 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
CCCC/C=C/CCCCCCCC(=O)O
|
| ZINC2504617 ZINC | 0.514 | 240.4 Da LogP 4.94 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
CCCC/C=C/CCCCCCCCC(=O)O
|
| ZINC4529321 ZINC | 0.514 | 226.4 Da LogP 4.55 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
CCCC/C=C\CCCCCCCC(=O)O
|
| ZINC5260769 ZINC | 0.514 | 240.4 Da LogP 4.94 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
CCCC/C=C\CCCCCCCCC(=O)O
|
| ZINC64633397 ZINC | 0.514 | 226.4 Da LogP 4.55 TPSA 37.3 | ✓ Ro5 | ✓ Clean |
CCCCCC/C=C\CCCCCC(=O)O
|
| ZINC15121776 ZINC | 0.513 | 306.4 Da LogP 4.02 TPSA 71.4 | ✓ Ro5 | ✓ Clean |
CCC(=O)/C=C/C=C/C=C/C(=O)CCCCCCCC(=O)O
|
| ZINC238950253 ZINC | 0.505 | 744.4 Da LogP -2.90 TPSA 364.8 | 3 viol. | ✓ Clean |
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…
|
| ZINC238950256 ZINC | 0.505 | 744.4 Da LogP -2.90 TPSA 364.8 | 3 viol. | ✓ Clean |
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…
|
| ZINC238950259 ZINC | 0.505 | 744.4 Da LogP -2.90 TPSA 364.8 | 3 viol. | ✓ Clean |
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…
|
| ZINC238950261 ZINC | 0.505 | 744.4 Da LogP -2.90 TPSA 364.8 | 3 viol. | ✓ Clean |
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…
|
| ZINC1652036 ZINC | 0.500 | 212.1 Da LogP 0.88 TPSA 40.5 | ✓ Ro5 | ✓ Clean |
OCC(F)(F)C(F)(F)C(F)(F)CO
|
| ZINC167857731 ZINC | 0.500 | 393.1 Da LogP -1.38 TPSA 139.5 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1nc(I)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@@…
|
| ZINC167857829 ZINC | 0.500 | 393.1 Da LogP -1.38 TPSA 139.5 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1nc(I)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H…
|
| ZINC167857942 ZINC | 0.500 | 393.1 Da LogP -1.38 TPSA 139.5 | ✓ Ro5 | ✓ Clean |
Nc1ncnc2c1nc(I)n2[C@@H]1O[C@H](CO)[C@H](O)[C@H]…
|
| ZINC2170208 ZINC | 0.500 | 262.1 Da LogP 1.51 TPSA 40.5 | ✓ Ro5 | ✓ Clean |
OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO
|
| ZINC79883150 ZINC | 0.500 | 250.1 Da LogP 2.65 TPSA 20.2 | ✓ Ro5 | ✓ Clean |
OCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
|
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.