Protein profile
HT085_RS00375
4-hydroxy-3-methylbut-2-enyl diphosphate reductase
Genome: NZ_AP023069.1
Overview
Basic information about this protein and its source genome.
- Accession
- HT085_RS00375
- Gene
- ispH TUM19854C_00620
- Status
- annotated
- Amino acids
- 322
- Structure source
- ColabFold
Target profile
Computed evidence for target prioritization.
- Human off-target
- No hit
- Gut microbiome off-target
- hit
- Essential (DEG)
- Y
- 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.
Sequence
Primary amino-acid sequence viewer.
Functional Annotations
Enzyme classification and Gene Ontology terms linked to this protein.
Gene Ontology (GO)
2- GO:0019288 The chemical reactions and pathways resulting in the formation of isopentenyl diphosphate by the mevalonate-independent pathway. Isopentenyl diphosphate (IPP) is the fundamental unit in isoprenoid biosynthesis and is biosynthesized from pyruvate and glyceraldehyde 3-phosphate via intermediates, including 1-deoxy-D-xylulose 5-phosphate.
- GO:0046872 Binding to a metal ion.
Sequence Features
Domain/signature hits from InterPro and related databases.
Show feature table
| Start | End | DB | Term | Name |
|---|---|---|---|---|
| 8 | 281 | Gene3D | G3DSA:3.40.1010.20 | - |
| 4 | 287 | Hamap | MF_00191 | 4-hydroxy-3-methylbut-2-enyl diphosphate reductase [ispH]. |
| 4 | 287 | InterPro | IPR003451 | 4-hydroxy-3-methylbut-2-enyl diphosphate reductase |
| 6 | 283 | Pfam | PF02401 | LytB protein |
| 6 | 283 | InterPro | IPR003451 | 4-hydroxy-3-methylbut-2-enyl diphosphate reductase |
| 100 | 197 | Gene3D | G3DSA:3.40.1010.20 | - |
| 5 | 313 | PANTHER | PTHR30426 | 4-HYDROXY-3-METHYLBUT-2-ENYL DIPHOSPHATE REDUCTASE |
| 5 | 313 | InterPro | IPR003451 | 4-hydroxy-3-methylbut-2-enyl diphosphate reductase |
| 6 | 283 | CDD | cd13944 | lytB_ispH |
| 5 | 284 | NCBIfam | TIGR00216 | 4-hydroxy-3-methylbut-2-enyl diphosphate reductase |
| 5 | 284 | InterPro | IPR003451 | 4-hydroxy-3-methylbut-2-enyl diphosphate reductase |
| 15 | 99 | Gene3D | G3DSA:3.40.50.11270 | - |
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...
Structural evidence
0 + 1Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.
| Entry | Method | Resolution | Chain | Coverage | Links | Status |
|---|---|---|---|---|---|---|
|
ColabFold
HT085_RS00375
|
ColabFold | — | — | 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 | 0.674 |
Ligand evidence
Ligands grouped by evidence source — prioritize those reported for this exact protein.
Highest-confidence structural evidence: ligands co-crystallized with this exact protein in the Protein Data Bank.
No PDB structure with a co-crystallized ligand found for this exact protein.
Structural evidence inferred from similar proteins. The UniProt column identifies the protein that carried the ligand in PDB.
| Ligand | PDB structure | UniProt (homolog) | MW · LogP · TPSA | Lipinski | PAINS | SMILES |
|---|---|---|---|---|---|---|
| 0CG | 3urk | P62623 | 216.0 Da LogP -0.15 TPSA 113.3 | ✓ Ro5 | ✓ Clean |
C#CCOP(=O)(O)OP(=O)(O)O
|
| 0CH | 3uv6 | P62623 | 250.1 Da LogP -0.01 TPSA 133.5 | ✓ Ro5 | ✓ Clean |
C(CCOP(=O)(O)OP(=O)(O)O)CO
|
| 0CJ | 3utd | P62623 | 262.1 Da LogP 0.58 TPSA 130.4 | ✓ Ro5 | ✓ Clean |
CC(=O)CCCOP(=O)(O)OP(=O)(O)O
|
| 0CM | 3uv3 | P62623 | 230.0 Da LogP 0.24 TPSA 113.3 | ✓ Ro5 | ✓ Clean |
CC#CCOP(=O)(O)OP(=O)(O)O
|
| 0CN | 3uv7 | P62623 | 230.0 Da LogP 0.55 TPSA 113.3 | ✓ Ro5 | ✓ Clean |
C=C=CCOP(=O)(O)OP(=O)(O)O
|
| 0JX | 3utc | P62623 | 248.1 Da LogP 0.67 TPSA 133.5 | ✓ Ro5 | ✓ Clean |
C(COP(=O)(O)OP(=O)(O)O)/C=C/O
|
| 0K2 | 3uwm | P62623 | 248.1 Da LogP 0.19 TPSA 130.4 | ✓ Ro5 | ✓ Clean |
C(CC=O)COP(=O)(O)OP(=O)(O)O
|
| 0O3 | 4eb3 | P62623 | 262.1 Da LogP 0.15 TPSA 133.5 | ✓ Ro5 | ✓ Clean |
C=C(CCOP(=O)(O)OP(=O)(O)O)CO
|
| 10D | 4h4c | P62623 | 264.1 Da LogP 1.13 TPSA 113.3 | ✓ Ro5 | ✓ Clean |
C/C(=C\COP(=O)(O)OP(=O)(O)O)/CF
|
| 10E | 3zgl | P62623 | 261.1 Da LogP 0.12 TPSA 139.3 | ✓ Ro5 | ✓ Clean |
C/C(=C\COP(=O)(O)OP(=O)(O)O)/CN
|
| 10G | 3zgn | P62623 | 278.2 Da LogP 1.09 TPSA 113.3 | ✓ Ro5 | ✓ Clean |
C/C(=C\COP(=O)(O)OP(=O)(O)O)/CS
|
| DMA | 3kef | P62623 | 246.1 Da LogP 1.18 TPSA 113.3 | ✓ Ro5 | ✓ Clean |
CC(=CCO[P@@](=O)(O)OP(=O)(O)O)C
|
| EIP | 3ke8 | P62623 | 264.1 Da LogP 0.23 TPSA 133.5 | ✓ Ro5 | ✓ Clean |
C[C@@H](CCO[P@](=O)(O)OP(=O)(O)O)CO
|
| F3S | 3f7t | P62623 | 295.8 Da LogP 2.59 TPSA 0.0 | ✓ Ro5 | ✓ Clean |
S1[Fe]2S[Fe]3[S]2[Fe]1S3
|
| H6P | 3t0f | P62623 | 262.1 Da LogP 0.15 TPSA 133.5 | ✓ Ro5 | ✓ Clean |
C/C(=C\CO[P@@](=O)(O)OP(=O)(O)O)/CO
|
| IPE | 3kem | P62623 | 246.1 Da LogP 1.18 TPSA 113.3 | ✓ Ro5 | ✓ Clean |
CC(=C)CCO[P@@](=O)(O)OP(=O)(O)O
|
| POP | 3f7t | P62623 | 176.0 Da LogP -2.08 TPSA 129.9 | ✓ Ro5 | ✓ Clean |
O[P@@](=O)([O-])O[P@@](=O)(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).
| Ligand | UniProt (homolog) | pchembl | MW · LogP · TPSA | Lipinski | PAINS | SMILES |
|---|---|---|---|---|---|---|
| 43W | O67625 | 7.22 | 230.0 Da LogP 0.24 TPSA 113.3 | ✓ Ro5 | ✓ Clean |
C#CCCOP(=O)(O)OP(=O)(O)O
|
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 |
|---|---|---|---|---|---|
| ZINC8215654 | 1.000 | 246.1 Da LogP 1.18 TPSA 113.3 | ✓ Ro5 | ✓ Clean |
C=C(C)CCO[P@@](=O)(O)OP(=O)(O)O
|
| ZINC71769106 | 0.923 | 326.1 Da LogP 1.30 TPSA 159.8 | ✓ Ro5 | ✓ Clean |
CC(C)=CCO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O
|
| ZINC8215849 | 0.719 | 314.2 Da LogP 2.91 TPSA 113.3 | ✓ Ro5 | ✓ Clean |
CC(C)=CCC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O
|
| ZINC12494625 | 0.697 | 382.3 Da LogP 4.63 TPSA 113.3 | ✓ Ro5 | ✓ Clean |
CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@@](=O)(O)OP(=O)…
|
| ZINC2356589248 | 0.697 | 382.3 Da LogP 4.63 TPSA 113.3 | ✓ Ro5 | ✓ Clean |
CC(C)=CCCC(C)=CCCC(C)=CCO[P@](=O)(O)OP(=O)(O)O
|
| ZINC34661063 | 0.676 | 394.2 Da LogP 3.02 TPSA 159.8 | ✓ Ro5 | ✓ Clean |
CC(C)=CCC/C(C)=C/CO[P@@](=O)(O)O[P@@](=O)(O)OP(…
|
| ZINC8218174 | 0.657 | 462.3 Da LogP 4.75 TPSA 159.8 | ✓ Ro5 | ✓ Clean |
CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@@](=O)(O)O[P@@]…
|
| ZINC34020319 | 0.588 | 260.1 Da LogP 0.61 TPSA 124.3 | ✓ Ro5 | ✓ Clean |
C/C(=C\CC[P@@](=O)(O)OP(=O)(O)O)CO
|
| ZINC13539354 | 0.571 | 332.2 Da LogP 3.20 TPSA 113.3 | ✓ Ro5 | ✓ Clean |
CC(C)=CCC/C(C)=C(\F)CO[P@](=O)(O)OP(=O)(O)O
|
| ZINC39419974 | 0.520 | 212.1 Da LogP 1.04 TPSA 44.8 | ✓ Ro5 | ✓ Clean |
C#CCOP(=O)(OCC#C)OCC#C
|
| ZINC1532829 | 0.500 | 234.2 Da LogP 2.79 TPSA 66.8 | ✓ Ro5 | ✓ Clean |
CC(C)=CCC/C(C)=C/COP(=O)(O)O
|
| ZINC2579357 | 0.500 | 248.1 Da LogP 1.26 TPSA 113.3 | ✓ Ro5 | ✓ Clean |
CC(C)CCO[P@](=O)(O)OP(=O)(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.