URODP62LpathogenicCOMPLETEPCD-UROD-P62L
Hepatoerythropoietic porphyria
Pathogenic missense — mechanism TBD
UniProt P06132ClinVar #70Precursor P62L
fpocket Druggability0.874
Chaperone Composite0.764
Pocket Affinity0.687
Drug-likeness (QED)0.831
Stage 2 — Transient Pocket
Cryptic Binding Site
0.874
fpocket Drug.
0.724
WT Baseline
329.1
Volume (ų)
12
α-Spheres
20
Conformations
6.5 Å
Mut→Pocket Dist.
Pocket Type
Cryptic
Pocket Center (Å)
(13.8, 23.8, 3.6)
Pocket-Lining Residues
R60S61P62E63
Sequence Slice (±20 aa around pocket)
AQDFFSTCRSPEACCELTLQP
3D Structure
Transient pocket conformation · drag to rotate
Loading structure
ANM-sampled transient conformation
Stage 3 — De Novo Chaperone
REFOLD-UROD-P62L-C1
SMILES String
NC(=O)c1ccc(F)cc1N1CCCCC1
Physicochemical Properties
222
MW (Da)
1.92
logP
0.831
QED
1.9
SA
1
HBD
2
HBA
46
TPSA (Ų)
Drug-likeness Rules
✓ Lipinski Ro5
✓ Veber Oral
✓ PAINS-free
Predicted Binding Mode
salt bridge
R60, E63
Stage 2 Output
Eᴵʲ Pairwise Distance Matrix
Cα–Cα distances (Å) between pocket-lining residues in the selected transient conformation. Used as conditioning input for Stage 3 pharmacophore-guided SMILES generation.
Shape 4 × 4Source /Users/TheAES/Desktop/REFOLD/data/results/UROD_P62L/E_ij_matrix.npy
| R60 | S61 | P62 | E63 | |
|---|---|---|---|---|
| R60 | 0.0 | 3.9 | 6.4 | 9.1 |
| S61 | 3.9 | 0.0 | 3.9 | 5.6 |
| P62 | 6.4 | 3.9 | 0.0 | 3.9 |
| E63 | 9.1 | 5.6 | 3.9 | 0.0 |
0 Å
9 Å
Sequence
Full Protein Sequence
>UROD_P62L | REFOLD PCD entry
MEANGLGPQGFPELKNDTFLRAAWGEETDYTPVWCMRQAGRYLPEFRETRAAQDFFSTCRSPEACCELTLQPLRRFPLDAAIIFSDILVVPQALGMEVTMVPGKGPSFPEPLREEQDLERLRDPEVVASELGYVFQAITLTRQRLAGRVPLIGFAGAPWTLMTYMVEGGGSSTMAQAKRWLYQRPQASHQLLRILTDALVPYLVGQVVAGAQALQLFESHAGHLGPQLFNKFALPYIRDVAKQVKARLREAGLAPVPMIIFAKDGHFALEELAQAGYEVVGLDWTVAPKKARECVGKTVTLQGNLDPCALYASEEEIGQLVKQMLDDFGPHRYIANLGHGLYPDMDPEHVGAFVDAVHKHSRLLRQN
Pocket-lining residues: RSPE
Data Assets
Downloadable Files
E_ij Matrix (.npy)
/Users/TheAES/Desktop/REFOLD/data/results/UROD_P62L/E_ij_matrix.npy
E_ij Matrix (.csv)
/Users/TheAES/Desktop/REFOLD/data/results/UROD_P62L/E_ij_matrix.csv
Transient Conformation (.pdb)
/Users/TheAES/Desktop/REFOLD/data/results/UROD_P62L/conformations/mt_01.pdb
Pocket Summary (.json)
/Users/TheAES/Desktop/REFOLD/data/results/UROD_P62L/pocket_summary.json
Stage 3 Candidates (.json)
/Users/TheAES/Desktop/REFOLD/data/results/UROD_P62L/stage3_chaperone_candidates.json
← Back to Database
REFOLD · S.Y.A.L.I.S Labs · Aaryan Senthilvanan