ABCC8I1075TpathogenicCOMPLETEPCD-ABCC8-I1075T

Diabetes mellitus, transient neonatal, 2

Pathogenic missense — mechanism TBD

UniProt ClinVar #303765Precursor I1075T
fpocket Druggability0.810
Chaperone Composite0.671
Pocket Affinity0.671
Drug-likeness (QED)0.803
Stage 2 — Transient Pocket

Cryptic Binding Site

0.810
fpocket Drug.
0.000
WT Baseline
324.2
Volume (ų)
1
α-Spheres
20
Conformations
2.6 Å
Mut→Pocket Dist.
Pocket Type
Cryptic
Pocket Center (Å)
(-12.6, -1.0, -36.4)
Pocket-Lining Residues
F545M546T548A549I550P551I552A553C1071S1072L1073G1074I1075V1076L1077C1078L1079
Sequence Slice (±20 aa around pocket)
MVFTVLCSLGIVLCLVTSVT
3D Structure
Transient pocket conformation · drag to rotate
Loading structure

ANM mutant conformation 10 (of 20)

Stage 3 — De Novo Chaperone

ABCC8-I1075T Candidate #1

SMILES String
NCCCC(=O)Cc1c[nH]c2ccccc12
NCCCC(=O)Cc1c[nH]c2ccccc12
Physicochemical Properties
216
MW (Da)
2.02
logP
0.803
QED
2.1
SA
2
HBD
2
HBA
59
TPSA (Ų)
Drug-likeness Rules
✓ Lipinski Ro5
✓ Veber Oral
✓ PAINS-free
Predicted Binding Mode
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 17 × 17Source /Users/TheAES/Desktop/REFOLD/data/results/ABCC8_I1075T/E_ij_matrix.npy
F545M546T548A549I550P551I552A553C1071S1072L1073G1074I1075V1076L1077C1078L1079
F545
0.0
3.9
5.3
5.7
8.1
10.5
11.0
11.6
13.9
13.3
13.4
10.9
8.3
9.5
9.5
5.8
5.6
M546
3.9
0.0
5.5
5.3
5.6
8.5
10.0
10.0
14.3
13.9
15.0
12.5
9.5
11.6
12.4
8.8
8.9
T548
5.3
5.5
0.0
3.8
6.0
6.4
7.3
9.4
11.7
12.6
12.8
9.3
8.0
10.8
10.1
6.6
9.0
A549
5.7
5.3
3.8
0.0
3.9
5.7
5.3
6.2
9.1
9.4
10.5
7.6
5.2
8.5
9.2
6.3
8.0
I550
8.1
5.6
6.0
3.9
0.0
3.9
5.4
4.9
10.7
11.3
13.3
10.7
8.3
11.7
12.9
10.1
11.4
P551
10.5
8.5
6.4
5.7
3.9
0.0
3.9
5.5
10.2
12.1
13.9
10.8
9.7
13.5
14.0
11.4
13.7
I552
11.0
10.0
7.3
5.3
5.4
3.9
0.0
3.8
6.4
8.6
10.4
7.6
7.1
11.0
11.6
10.0
12.5
A553
11.6
10.0
9.4
6.2
4.9
5.5
3.8
0.0
7.1
8.1
11.0
9.3
7.6
11.2
13.0
11.5
13.0
C1071
13.9
14.3
11.7
9.1
10.7
10.2
6.4
7.1
0.0
3.9
5.4
4.9
6.3
8.7
9.8
10.5
12.7
S1072
13.3
13.9
12.6
9.4
11.3
12.1
8.6
8.1
3.9
0.0
3.8
5.4
5.1
6.3
8.7
9.9
10.9
L1073
13.4
15.0
12.8
10.5
13.3
13.9
10.4
11.0
5.4
3.8
0.0
3.9
5.5
5.1
6.2
8.6
10.0
G1074
10.9
12.5
9.3
7.6
10.7
10.8
7.6
9.3
4.9
5.4
3.9
0.0
3.9
5.5
5.2
6.2
8.8
I1075
8.3
9.5
8.0
5.2
8.3
9.7
7.1
7.6
6.3
5.1
5.5
3.9
0.0
3.9
5.5
5.1
6.5
V1076
9.5
11.6
10.8
8.5
11.7
13.5
11.0
11.2
8.7
6.3
5.1
5.5
3.9
0.0
3.9
5.5
5.2
L1077
9.5
12.4
10.1
9.2
12.9
14.0
11.6
13.0
9.8
8.7
6.2
5.2
5.5
3.9
0.0
3.9
5.3
C1078
5.8
8.8
6.6
6.3
10.1
11.4
10.0
11.5
10.5
9.9
8.6
6.2
5.1
5.5
3.9
0.0
3.9
L1079
5.6
8.9
9.0
8.0
11.4
13.7
12.5
13.0
12.7
10.9
10.0
8.8
6.5
5.2
5.3
3.9
0.0
0 Å
15 Å
Sequence

Full Protein Sequence

>sp|Q09428|ABCC8 variant I1075T

MPLAFCGSENHSAAYRVDQGVLNNGCFVDALNVVPHVFLLFITFPILFIGWGSQSSKVHIHHSTWLHFPGHNLRWILTFMLLFVLVCEIAEGILSDGVTESHHLHLYMPAGMAFMAAVTSVVYYHNIETSNFPKLLIALLVYWTLAFITKTIKFVKFLDHAIGFSQLRFCLTGLLVILYGMLLLVEVNVIRVRRYIFFKTPREVKPPEDLQDLGVRFLQPFVNLLSKGTYWWMNAFIKTAHKKPIDLRAIGKLPIAMRALTNYQRLCEAFDAQVRKDIQGTQGARAIWQALSHAFGRRLVLSSTFRILADLLGFAGPLCIFGIVDHLGKENDVFQPKTQFLGVYFVSSQEFLANAYVLAVLLFLALLLQRTFLQASYYVAIETGINLRGAIQTKIYNKIMHLSTSNLSMGEMTAGQICNLVAIDTNQLMWFFFLCPNLWAMPVQIIVGVILLYYILGVSALIGAAVIILLAPVQYFVATKLSQAQRSTLEYSNERLKQTNEMLRGIKLLKLYAWENIFRTRVETTRRKEMTSLRAFAIYTSISIFMNTAIPIAAVLITFVGHVSFFKEADFSPSVAFASLSLFHILVTPLFLLSSVVRSTVKALVSVQKLSEFLSSAEIREEQCAPHEPTPQGPASKYQAVPLRVVNRKRPAREDCRGLTGPLQSLVPSADGDADNCCVQIMGGYFTWTPDGIPTLSNITIRIPRGQLTMIVGQVGCGKSSLLLAALGEMQKVSGAVFWSSLPDSEIGEDPSPERETATDLDIRKRGPVAYASQKPWLLNATVEENIIFESPFNKQRYKMVIEACSLQPDIDILPHGDQTQIGERGINLSGGQRQRISVARALYQHANVVFLDDPFSALDIHLSDHLMQAGILELLRDDKRTVVLVTHKLQYLPHADWIIAMKDGTIQREGTLKDFQRSECQLFEHWKTLMNRQDQELEKETVTERKATEPPQGLSRAMSSRDGLLQDEEEEEEEAAESEEDDNLSSMLHQRAEIPWRACAKYLSSAGILLLSLLVFSQLLKHMVLVAIDYWLAKWTDSALTLTPAARNCSLSQECTLDQTVYAMVFTVLCSLGIVLCLVTSVTVEWTGLKVAKRLHRSLLNRIILAPMRFFETTPLGSILNRFSSDCNTIDQHIPSTLECLSRSTLLCVSALAVISYVTPVFLVALLPLAIVCYFIQKYFRVASRDLQQLDDTTQLPLLSHFAETVEGLTTIRAFRYEARFQQKLLEYTDSNNIASLFLTAANRWLEVRMEYIGACVVLIAAVTSISNSLHRELSAGLVGLGLTYALMVSNYLNWMVRNLADMELQLGAVKRIHGLLKTEAESYEGLLAPSLIPKNWPDQGKIQIQNLSVRYDSSLKPVLKHVNALIAPGQKIGICGRTGSGKSSFSLAFFRMVDTFEGHIIIDGIDIAKLPLHTLRSRLSIILQDPVLFSGTIRFNLDPERKCSDSTLWEALEIAQLKLVVKALPGGLDAIITEGGENFSQGQRQLFCLARAFVRKTSIFIMDEATASIDMATENILQKVVMTAFADRTVVTIAHRVHTILSADLVIVLKRGAILEFDKPEKLLSRKDSVFASFVRADK
Pocket-lining residues: FMTAIPIACSLGIVLCL
Data Assets

Downloadable Files

E_ij Matrix (.npy)
/Users/TheAES/Desktop/REFOLD/data/results/ABCC8_I1075T/E_ij_matrix.npy
E_ij Matrix (.csv)
/Users/TheAES/Desktop/REFOLD/data/results/ABCC8_I1075T/E_ij_matrix.csv
Transient Conformation (.pdb)
/Users/TheAES/Desktop/REFOLD/data/results/ABCC8_I1075T/conformations/mt_10.pdb
Pocket Summary (.json)
/Users/TheAES/Desktop/REFOLD/data/results/ABCC8_I1075T/pocket_summary.json
Stage 3 Candidates (.json)
/Users/TheAES/Desktop/REFOLD/data/results/ABCC8_I1075T/stage3_chaperone_candidates.json
← Back to Database
REFOLD · S.Y.A.L.I.S Labs · Aaryan Senthilvanan