ABCC8D879NpathogenicCOMPLETEPCD-ABCC8-D879N
Diabetes mellitus, transient neonatal, 2
Pathogenic missense — mechanism TBD
UniProt ClinVar #303771Precursor D879N
fpocket Druggability0.863
Chaperone Composite0.879
Pocket Affinity0.879
Drug-likeness (QED)0.746
Stage 2 — Transient Pocket
Cryptic Binding Site
0.863
fpocket Drug.
0.000
WT Baseline
352.4
Volume (ų)
1
α-Spheres
20
Conformations
4.3 Å
Mut→Pocket Dist.
Pocket Type
Cryptic
Pocket Center (Å)
(-8.8, 14.9, 41.6)
Pocket-Lining Residues
H846A847N848V849L876D879K880R881
Sequence Slice (±20 aa around pocket)
QAGILELLRDDKRTVVLVTH
3D Structure
Transient pocket conformation · drag to rotate
Loading structure
ANM mutant conformation 10 (of 20)
Stage 3 — De Novo Chaperone
ABCC8-D879N 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 Asp in the cryptic pocket
hydrophobic pi
Aromatic ring(s) engage hydrophobic residues (Leu/Ile/Val)
hydrogen bonds
H-bond donors complement polar residues (Asn/Gln) 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 8 × 8Source /Users/TheAES/Desktop/REFOLD/data/results/ABCC8_D879N/E_ij_matrix.npy
| H846 | A847 | N848 | V849 | L876 | D879 | K880 | R881 | |
|---|---|---|---|---|---|---|---|---|
| H846 | 0.0 | 3.9 | 6.6 | 8.9 | 10.0 | 9.2 | 11.3 | 9.2 |
| A847 | 3.9 | 0.0 | 3.9 | 5.4 | 10.1 | 10.1 | 10.8 | 7.8 |
| N848 | 6.6 | 3.9 | 0.0 | 3.9 | 9.5 | 8.7 | 8.1 | 5.1 |
| V849 | 8.9 | 5.4 | 3.9 | 0.0 | 9.6 | 10.7 | 9.7 | 5.9 |
| L876 | 10.0 | 10.1 | 9.5 | 9.6 | 0.0 | 5.1 | 6.6 | 5.8 |
| D879 | 9.2 | 10.1 | 8.7 | 10.7 | 5.1 | 0.0 | 3.9 | 5.5 |
| K880 | 11.3 | 10.8 | 8.1 | 9.7 | 6.6 | 3.9 | 0.0 | 3.8 |
| R881 | 9.2 | 7.8 | 5.1 | 5.9 | 5.8 | 5.5 | 3.8 | 0.0 |
0 Å
11 Å
Sequence
Full Protein Sequence
>sp|Q09428|ABCC8 variant D879N
MPLAFCGSENHSAAYRVDQGVLNNGCFVDALNVVPHVFLLFITFPILFIGWGSQSSKVHIHHSTWLHFPGHNLRWILTFMLLFVLVCEIAEGILSDGVTESHHLHLYMPAGMAFMAAVTSVVYYHNIETSNFPKLLIALLVYWTLAFITKTIKFVKFLDHAIGFSQLRFCLTGLLVILYGMLLLVEVNVIRVRRYIFFKTPREVKPPEDLQDLGVRFLQPFVNLLSKGTYWWMNAFIKTAHKKPIDLRAIGKLPIAMRALTNYQRLCEAFDAQVRKDIQGTQGARAIWQALSHAFGRRLVLSSTFRILADLLGFAGPLCIFGIVDHLGKENDVFQPKTQFLGVYFVSSQEFLANAYVLAVLLFLALLLQRTFLQASYYVAIETGINLRGAIQTKIYNKIMHLSTSNLSMGEMTAGQICNLVAIDTNQLMWFFFLCPNLWAMPVQIIVGVILLYYILGVSALIGAAVIILLAPVQYFVATKLSQAQRSTLEYSNERLKQTNEMLRGIKLLKLYAWENIFRTRVETTRRKEMTSLRAFAIYTSISIFMNTAIPIAAVLITFVGHVSFFKEADFSPSVAFASLSLFHILVTPLFLLSSVVRSTVKALVSVQKLSEFLSSAEIREEQCAPHEPTPQGPASKYQAVPLRVVNRKRPAREDCRGLTGPLQSLVPSADGDADNCCVQIMGGYFTWTPDGIPTLSNITIRIPRGQLTMIVGQVGCGKSSLLLAALGEMQKVSGAVFWSSLPDSEIGEDPSPERETATDLDIRKRGPVAYASQKPWLLNATVEENIIFESPFNKQRYKMVIEACSLQPDIDILPHGDQTQIGERGINLSGGQRQRISVARALYQHANVVFLDDPFSALDIHLSDHLMQAGILELLRDDKRTVVLVTHKLQYLPHADWIIAMKDGTIQREGTLKDFQRSECQLFEHWKTLMNRQDQELEKETVTERKATEPPQGLSRAMSSRDGLLQDEEEEEEEAAESEEDDNLSSMLHQRAEIPWRACAKYLSSAGILLLSLLVFSQLLKHMVLVAIDYWLAKWTDSALTLTPAARNCSLSQECTLDQTVYAMVFTVLCSLGIVLCLVTSVTVEWTGLKVAKRLHRSLLNRIILAPMRFFETTPLGSILNRFSSDCNTIDQHIPSTLECLSRSTLLCVSALAVISYVTPVFLVALLPLAIVCYFIQKYFRVASRDLQQLDDTTQLPLLSHFAETVEGLTTIRAFRYEARFQQKLLEYTDSNNIASLFLTAANRWLEVRMEYIGACVVLIAAVTSISNSLHRELSAGLVGLGLTYALMVSNYLNWMVRNLADMELQLGAVKRIHGLLKTEAESYEGLLAPSLIPKNWPDQGKIQIQNLSVRYDSSLKPVLKHVNALIAPGQKIGICGRTGSGKSSFSLAFFRMVDTFEGHIIIDGIDIAKLPLHTLRSRLSIILQDPVLFSGTIRFNLDPERKCSDSTLWEALEIAQLKLVVKALPGGLDAIITEGGENFSQGQRQLFCLARAFVRKTSIFIMDEATASIDMATENILQKVVMTAFADRTVVTIAHRVHTILSADLVIVLKRGAILEFDKPEKLLSRKDSVFASFVRADK
Pocket-lining residues: HANVLDKR
Data Assets
Downloadable Files
E_ij Matrix (.npy)
/Users/TheAES/Desktop/REFOLD/data/results/ABCC8_D879N/E_ij_matrix.npy
E_ij Matrix (.csv)
/Users/TheAES/Desktop/REFOLD/data/results/ABCC8_D879N/E_ij_matrix.csv
Transient Conformation (.pdb)
/Users/TheAES/Desktop/REFOLD/data/results/ABCC8_D879N/conformations/mt_10.pdb
Pocket Summary (.json)
/Users/TheAES/Desktop/REFOLD/data/results/ABCC8_D879N/pocket_summary.json
Stage 3 Candidates (.json)
/Users/TheAES/Desktop/REFOLD/data/results/ABCC8_D879N/stage3_chaperone_candidates.json
← Back to Database
REFOLD · S.Y.A.L.I.S Labs · Aaryan Senthilvanan