CYP11B1H125QpathogenicCOMPLETEPCD-CYP11B1-H125Q

Glucocorticoid-remediable aldosteronism

Pathogenic missense — mechanism TBD

UniProt ClinVar #362166Precursor H125Q
fpocket Druggability0.764
Chaperone Composite0.804
Pocket Affinity0.804
Drug-likeness (QED)0.657
Stage 2 — Transient Pocket

Cryptic Binding Site

0.764
fpocket Drug.
0.000
WT Baseline
643.3
Volume (ų)
1
α-Spheres
20
Conformations
5.6 Å
Mut→Pocket Dist.
Pocket Type
Cryptic
Pocket Center (Å)
(15.3, -8.3, 11.0)
Pocket-Lining Residues
R120H125K126F264Q265G267D268D302A303K305A306N307S308M309
Sequence Slice (±20 aa around pocket)
PWVAYRQHRGHKCGVFLLNG
3D Structure
Transient pocket conformation · drag to rotate
Loading structure

ANM mutant conformation 10 (of 20)

Stage 3 — De Novo Chaperone

CYP11B1-H125Q Candidate #1

SMILES String
CNC(=O)Cc1ccc(OC)cc1N1CC(=O)CCC1OCNc1ccncc1
CNC(=O)Cc1ccc(OC)cc1N1CC(=O)CCC1OCNc1ccncc1
Physicochemical Properties
398
MW (Da)
1.96
logP
0.657
QED
3.5
SA
2
HBD
7
HBA
93
TPSA (Ų)
Drug-likeness Rules
✓ Lipinski Ro5
✓ Veber Oral
✓ PAINS-free
Predicted Binding Mode
salt bridge
Basic nitrogen(s) form ionic interaction with Asp in the cryptic pocket
hydrophobic pi
Aromatic ring(s) engage hydrophobic residues (Phe/Tyr/Trp)
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 14 × 14Source /Users/TheAES/Desktop/REFOLD/data/results/CYP11B1_H125Q/E_ij_matrix.npy
R120H125K126F264Q265G267D268D302A303K305A306N307S308M309
R120
0.0
4.7
6.2
10.3
13.3
14.2
14.3
11.3
11.7
11.5
8.8
11.9
13.7
11.2
H125
4.7
0.0
3.8
9.5
12.0
12.5
11.6
7.1
8.6
8.7
7.0
10.8
12.4
10.9
K126
6.2
3.8
0.0
11.5
14.5
13.6
13.2
6.4
6.1
8.2
5.6
8.6
11.3
10.6
F264
10.3
9.5
11.5
0.0
3.8
4.9
6.0
11.0
12.5
8.0
8.5
11.0
9.5
6.7
Q265
13.3
12.0
14.5
3.8
0.0
5.4
5.1
12.8
15.0
10.3
11.7
14.2
12.1
10.0
G267
14.2
12.5
13.6
4.9
5.4
0.0
3.8
10.9
12.2
6.9
9.1
10.4
7.4
6.5
D268
14.3
11.6
13.2
6.0
5.1
3.8
0.0
9.4
11.8
7.0
9.9
11.9
9.7
9.2
D302
11.3
7.1
6.4
11.0
12.8
10.9
9.4
0.0
3.8
4.9
6.1
8.6
9.7
10.5
A303
11.7
8.6
6.1
12.5
15.0
12.2
11.8
3.8
0.0
5.3
5.0
6.1
8.4
9.9
K305
11.5
8.7
8.2
8.0
10.3
6.9
7.0
4.9
5.3
0.0
3.8
5.6
5.2
6.2
A306
8.8
7.0
5.6
8.5
11.7
9.1
9.9
6.1
5.0
3.8
0.0
3.9
5.7
5.4
N307
11.9
10.8
8.6
11.0
14.2
10.4
11.9
8.6
6.1
5.6
3.9
0.0
3.9
5.5
S308
13.7
12.4
11.3
9.5
12.1
7.4
9.7
9.7
8.4
5.2
5.7
3.9
0.0
3.9
M309
11.2
10.9
10.6
6.7
10.0
6.5
9.2
10.5
9.9
6.2
5.4
5.5
3.9
0.0
0 Å
15 Å
Sequence

Full Protein Sequence

>sp|P15538|CYP11B1 variant H125Q

MALRAKAEVCMAVPWLSLQRAQALGTRAARVPRTVLPFEAMPRRPGNRWLRLLQIWREQGYEDLHLEVHQTFQELGPIFRYDLGGAGMVCVMLPEDVEKLQQVDSLHPHRMSLEPWVAYRQHRGHKCGVFLLNGPEWRFNRLRLNPEVLSPNAVQRFLPMVDAVARDFSQALKKKVLQNARGSLTLDVQPSIFHYTIEASNLALFGERLGLVGHSPSSASLNFLHALEVMFKSTVQLMFMPRSLSRWTSPKVWKEHFEAWDCIFQYGDNCIQKIYQELAFSRPQQYTSIVAELLLNAELSPDAIKANSMELTAGSVDTTVFPLLMTLFELARNPNVQQALRQESLAAAASISEHPQKATTELPLLRAALKETLRLYPVGLFLERVASSDLVLQNYHIPAGTLVRVFLYSLGRNPALFPRPERYNPQRWLDIRGSGRNFYHVPFGFGMRQCLGRRLAEAEMLLLLHHVLKHLQVETLTQEDIKMVYSFILRPSMFPLLTFRAIN
Pocket-lining residues: RHKFQGDDAKANSM
Data Assets

Downloadable Files

E_ij Matrix (.npy)
/Users/TheAES/Desktop/REFOLD/data/results/CYP11B1_H125Q/E_ij_matrix.npy
E_ij Matrix (.csv)
/Users/TheAES/Desktop/REFOLD/data/results/CYP11B1_H125Q/E_ij_matrix.csv
Transient Conformation (.pdb)
/Users/TheAES/Desktop/REFOLD/data/results/CYP11B1_H125Q/conformations/mt_10.pdb
Pocket Summary (.json)
/Users/TheAES/Desktop/REFOLD/data/results/CYP11B1_H125Q/pocket_summary.json
Stage 3 Candidates (.json)
/Users/TheAES/Desktop/REFOLD/data/results/CYP11B1_H125Q/stage3_chaperone_candidates.json
← Back to Database
REFOLD · S.Y.A.L.I.S Labs · Aaryan Senthilvanan