CYP11B2A118TpathogenicCOMPLETEPCD-CYP11B2-A118T

Corticosterone methyloxidase type 2 deficiency

Pathogenic missense — mechanism TBD

UniProt ClinVar #362226Precursor A118T
fpocket Druggability0.923
Chaperone Composite0.907
Pocket Affinity0.907
Drug-likeness (QED)0.746
Stage 2 — Transient Pocket

Cryptic Binding Site

0.923
fpocket Drug.
0.000
WT Baseline
385.5
Volume (ų)
1
α-Spheres
20
Conformations
7.0 Å
Mut→Pocket Dist.
Pocket Type
Cryptic
Pocket Center (Å)
(8.7, 12.9, -10.5)
Pocket-Lining Residues
M111I112L113E114P115W116V117A118M238P241R242
Sequence Slice (±20 aa around pocket)
PCRMILEPWVAYRQHRGHKC
3D Structure
Transient pocket conformation · drag to rotate
Loading structure

ANM mutant conformation 10 (of 20)

Stage 3 — De Novo Chaperone

CYP11B2-A118T Candidate #1

SMILES String
NCCC(=O)CC(=O)CCc1c[nH]c2ccccc12
NCCC(=O)CC(=O)CCc1c[nH]c2ccccc12
Physicochemical Properties
258
MW (Da)
1.98
logP
0.746
QED
2.3
SA
2
HBD
3
HBA
76
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 (Phe/Tyr/Trp)
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 11 × 11Source /Users/TheAES/Desktop/REFOLD/data/results/CYP11B2_A118T/E_ij_matrix.npy
M111I112L113E114P115W116V117A118M238P241R242
M111
0.0
3.8
6.4
8.7
11.9
12.0
11.3
13.9
10.7
12.7
14.2
I112
3.8
0.0
3.8
5.5
8.8
8.7
7.5
10.2
9.6
11.3
11.8
L113
6.4
3.8
0.0
3.8
5.9
5.8
6.4
8.7
6.8
10.6
10.6
E114
8.7
5.5
3.8
0.0
3.9
5.6
5.2
5.9
6.8
8.1
7.2
P115
11.9
8.8
5.9
3.9
0.0
3.8
5.7
5.2
6.6
9.4
7.6
W116
12.0
8.7
5.8
5.6
3.8
0.0
3.8
5.4
9.3
12.9
11.1
V117
11.3
7.5
6.4
5.2
5.7
3.8
0.0
3.8
11.2
12.7
10.8
A118
13.9
10.2
8.7
5.9
5.2
5.4
3.8
0.0
11.4
11.5
8.6
M238
10.7
9.6
6.8
6.8
6.6
9.3
11.2
11.4
0.0
7.6
8.5
P241
12.7
11.3
10.6
8.1
9.4
12.9
12.7
11.5
7.6
0.0
3.9
R242
14.2
11.8
10.6
7.2
7.6
11.1
10.8
8.6
8.5
3.9
0.0
0 Å
14 Å
Sequence

Full Protein Sequence

>sp|P19099|CYP11B2 variant A118T

MALRAKAEVCVAAPWLSLQRARALGTRAARAPRTVLPFEAMPQHPGNRWLRLLQIWREQGYEHLHLEMHQTFQELGPIFRYNLGGPRMVCVMLPEDVEKLQQVDSLHPCRMILEPWVAYRQHRGHKCGVFLLNGPEWRFNRLRLNPDVLSPKAVQRFLPMVDAVARDFSQALKKKVLQNARGSLTLDVQPSIFHYTIEASNLALFGERLGLVGHSPSSASLNFLHALEVMFKSTVQLMFMPRSLSRWISPKVWKEHFEAWDCIFQYGDNCIQKIYQELAFNRPQHYTGIVAELLLKAELSLEAIKANSMELTAGSVDTTAFPLLMTLFELARNPDVQQILRQESLAAAASISEHPQKATTELPLLRAALKETLRLYPVGLFLERVVSSDLVLQNYHIPAGTLVQVFLYSLGRNAALFPRPERYNPQRWLDIRGSGRNFHHVPFGFGMRQCLGRRLAEAEMLLLLHHVLKHFLVETLTQEDIKMVYSFILRPGTSPLLTFRAIN
Pocket-lining residues: MILEPWVAMPR
Data Assets

Downloadable Files

E_ij Matrix (.npy)
/Users/TheAES/Desktop/REFOLD/data/results/CYP11B2_A118T/E_ij_matrix.npy
E_ij Matrix (.csv)
/Users/TheAES/Desktop/REFOLD/data/results/CYP11B2_A118T/E_ij_matrix.csv
Transient Conformation (.pdb)
/Users/TheAES/Desktop/REFOLD/data/results/CYP11B2_A118T/conformations/mt_10.pdb
Pocket Summary (.json)
/Users/TheAES/Desktop/REFOLD/data/results/CYP11B2_A118T/pocket_summary.json
Stage 3 Candidates (.json)
/Users/TheAES/Desktop/REFOLD/data/results/CYP11B2_A118T/stage3_chaperone_candidates.json
← Back to Database
REFOLD · S.Y.A.L.I.S Labs · Aaryan Senthilvanan