CYP11B2A347TpathogenicCOMPLETEPCD-CYP11B2-A347T
Corticosterone methyloxidase type 2 deficiency
Pathogenic missense — mechanism TBD
UniProt ClinVar #362199Precursor A347T
fpocket Druggability0.796
Chaperone Composite0.809
Pocket Affinity0.809
Drug-likeness (QED)0.746
Stage 2 — Transient Pocket
Cryptic Binding Site
0.796
fpocket Drug.
0.000
WT Baseline
432.2
Volume (ų)
1
α-Spheres
20
Conformations
6.2 Å
Mut→Pocket Dist.
Pocket Type
Cryptic
Pocket Center (Å)
(-24.0, -12.9, 7.8)
Pocket-Lining Residues
I339L340R341Q342E343S344L345A346A347L362
Sequence Slice (±20 aa around pocket)
QQILRQESLAAAASISEHPQ
3D Structure
Transient pocket conformation · drag to rotate
Loading structure
ANM mutant conformation 10 (of 20)
Stage 3 — De Novo Chaperone
CYP11B2-A347T Candidate #1
SMILES String
NCCCC(=O)c1c[nH]c2ccccc12
NCCCC(=O)c1c[nH]c2ccccc12
Physicochemical Properties
202
MW (Da)
2.09
logP
0.746
QED
2.0
SA
2
HBD
2
HBA
59
TPSA (Ų)
Drug-likeness Rules
✓ Lipinski Ro5
✓ Veber Oral
✓ PAINS-free
Predicted Binding Mode
salt bridge
Basic nitrogen(s) form ionic interaction with Glu in the cryptic pocket
hydrophobic pi
Aromatic ring(s) engage hydrophobic residues (Leu/Ile/Val)
hydrogen bonds
H-bond donors complement polar residues (Ser/Thr) lining the pocket
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 10 × 10Source /Users/TheAES/Desktop/REFOLD/data/results/CYP11B2_A347T/E_ij_matrix.npy
| I339 | L340 | R341 | Q342 | E343 | S344 | L345 | A346 | A347 | L362 | |
|---|---|---|---|---|---|---|---|---|---|---|
| I339 | 0.0 | 3.9 | 5.5 | 5.2 | 6.5 | 8.8 | 10.0 | 10.8 | 12.7 | 11.2 |
| L340 | 3.9 | 0.0 | 3.8 | 5.4 | 5.1 | 6.2 | 8.7 | 10.0 | 10.8 | 8.4 |
| R341 | 5.5 | 3.8 | 0.0 | 3.8 | 5.4 | 5.0 | 6.0 | 8.5 | 9.8 | 10.1 |
| Q342 | 5.2 | 5.4 | 3.8 | 0.0 | 3.9 | 5.5 | 5.2 | 6.1 | 8.7 | 10.2 |
| E343 | 6.5 | 5.1 | 5.4 | 3.9 | 0.0 | 3.9 | 5.6 | 5.2 | 6.3 | 6.5 |
| S344 | 8.8 | 6.2 | 5.0 | 5.5 | 3.9 | 0.0 | 3.9 | 5.6 | 5.2 | 6.7 |
| L345 | 10.0 | 8.7 | 6.0 | 5.2 | 5.6 | 3.9 | 0.0 | 3.8 | 5.5 | 10.1 |
| A346 | 10.8 | 10.0 | 8.5 | 6.1 | 5.2 | 5.6 | 3.8 | 0.0 | 3.9 | 9.5 |
| A347 | 12.7 | 10.8 | 9.8 | 8.7 | 6.3 | 5.2 | 5.5 | 3.9 | 0.0 | 7.4 |
| L362 | 11.2 | 8.4 | 10.1 | 10.2 | 6.5 | 6.7 | 10.1 | 9.5 | 7.4 | 0.0 |
0 Å
13 Å
Sequence
Full Protein Sequence
>sp|P19099|CYP11B2 variant A347T
MALRAKAEVCVAAPWLSLQRARALGTRAARAPRTVLPFEAMPQHPGNRWLRLLQIWREQGYEHLHLEMHQTFQELGPIFRYNLGGPRMVCVMLPEDVEKLQQVDSLHPCRMILEPWVAYRQHRGHKCGVFLLNGPEWRFNRLRLNPDVLSPKAVQRFLPMVDAVARDFSQALKKKVLQNARGSLTLDVQPSIFHYTIEASNLALFGERLGLVGHSPSSASLNFLHALEVMFKSTVQLMFMPRSLSRWISPKVWKEHFEAWDCIFQYGDNCIQKIYQELAFNRPQHYTGIVAELLLKAELSLEAIKANSMELTAGSVDTTAFPLLMTLFELARNPDVQQILRQESLAAAASISEHPQKATTELPLLRAALKETLRLYPVGLFLERVVSSDLVLQNYHIPAGTLVQVFLYSLGRNAALFPRPERYNPQRWLDIRGSGRNFHHVPFGFGMRQCLGRRLAEAEMLLLLHHVLKHFLVETLTQEDIKMVYSFILRPGTSPLLTFRAIN
Pocket-lining residues: ILRQESLAAL
Data Assets
Downloadable Files
E_ij Matrix (.npy)
/Users/TheAES/Desktop/REFOLD/data/results/CYP11B2_A347T/E_ij_matrix.npy
E_ij Matrix (.csv)
/Users/TheAES/Desktop/REFOLD/data/results/CYP11B2_A347T/E_ij_matrix.csv
Transient Conformation (.pdb)
/Users/TheAES/Desktop/REFOLD/data/results/CYP11B2_A347T/conformations/mt_10.pdb
Pocket Summary (.json)
/Users/TheAES/Desktop/REFOLD/data/results/CYP11B2_A347T/pocket_summary.json
Stage 3 Candidates (.json)
/Users/TheAES/Desktop/REFOLD/data/results/CYP11B2_A347T/stage3_chaperone_candidates.json
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REFOLD · S.Y.A.L.I.S Labs · Aaryan Senthilvanan