Structure of PDB 6wr4 Chain B Binding Site BS01

Receptor Information
>6wr4 Chain B (length=470) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PWHHIENLDLFFSRVYNLHQKNGFTCMLIGEIFELMQFLFVVAFTTFLVS
CVDYDILFANKVTLPDAFLPAQVCSARIQENGSLITILVIAGVFWIHRLI
KFIYNICCYWEIHSFYLHALRIPMSALPYCTWQEVQARIVQTQKEHQIRE
LTELDIYHRILRFQNYMVALVNKSLLPLRFRLPGLGEAVFFTRGLKYNFE
LILFWGPGSLFLNEWSLKAEYKRGGQRLELAQRLSNRILWIGIANFLLCP
LILIWQILYAFFSYAEVLKREPGALGARCWSLYGRCYLRHFNELEHELQS
RLNRGYKPASKYMNCFLSPLLTLLAKNGAFFAGSILAVLIALTIYDEDVL
AVEHVLTTVTLLGVTVTVCRSFIPDQHMVFCPEQLLRVILAHIHYMPDHW
QGNAHRSQTRDEFAQLFQYKAVFILEELLSPIVTPLILIFCLRPRALEII
DFFRNFTVEVVGVGDTCSFA
Ligand information
Ligand IDLMN
InChIInChI=1S/C47H88O22/c1-3-5-7-9-11-13-15-17-19-47(20-18-16-14-12-10-8-6-4-2,25-62-43-39(60)35(56)41(29(23-50)66-43)68-45-37(58)33(54)31(52)27(21-48)64-45)26-63-44-40(61)36(57)42(30(24-51)67-44)69-46-38(59)34(55)32(53)28(22-49)65-46/h27-46,48-61H,3-26H2,1-2H3/t27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,37-,38-,39-,40+,41-,42-,43-,44-,45-,46-/m0/s1
InChIKeyMADJBYLAYPCCOO-XYPZXBMFSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O(CC(CCCCCCCCCC)(CCCCCCCCCC)COC2OC(CO)C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)C4OC(C(OC3OC(CO)C(O)C(O)C3O)C(O)C4O)CO
CACTVS 3.385CCCCCCCCCCC(CCCCCCCCCC)(CO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O)CO[CH]3O[CH](CO)[CH](O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O
CACTVS 3.385CCCCCCCCCCC(CCCCCCCCCC)(CO[C@H]1O[C@@H](CO)[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O)CO[C@H]3O[C@@H](CO)[C@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.9.2CCCCCCCCCCC(CCCCCCCCCC)(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)COC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O
OpenEye OEToolkits 1.9.2CCCCCCCCCCC(CCCCCCCCCC)(CO[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)CO)O[C@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O)O)CO[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O[C@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O
FormulaC47 H88 O22
NameLauryl Maltose Neopentyl Glycol;
2,2-didecylpropane-1,3-bis-b-D-maltopyranoside
ChEMBL
DrugBank
ZINC
PDB chain6wr4 Chain B Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6wr4 Structure of Human ATG9A, the Only Transmembrane Protein of the Core Autophagy Machinery.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		A139 R245 Y249 L253 N297 W307 Y311
Binding residue
(residue number reindexed from 1)		A91 R193 Y197 L201 N245 W255 Y259
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0017128 phospholipid scramblase activity
Biological Process
GO:0000045 autophagosome assembly
GO:0000422 autophagy of mitochondrion
GO:0006869 lipid transport
GO:0006914 autophagy
GO:0017121 plasma membrane phospholipid scrambling
GO:0034497 protein localization to phagophore assembly site
GO:0034727 piecemeal microautophagy of the nucleus
GO:0060349 bone morphogenesis
GO:0061709 reticulophagy
GO:0097300 programmed necrotic cell death
Cellular Component
GO:0000139 Golgi membrane
GO:0000407 phagophore assembly site
GO:0000421 autophagosome membrane
GO:0005739 mitochondrion
GO:0005768 endosome
GO:0005770 late endosome
GO:0005776 autophagosome
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005794 Golgi apparatus
GO:0005802 trans-Golgi network
GO:0016020 membrane
GO:0031902 late endosome membrane
GO:0031966 mitochondrial membrane
GO:0034045 phagophore assembly site membrane
GO:0043231 intracellular membrane-bounded organelle
GO:0055037 recycling endosome
GO:0055038 recycling endosome membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6wr4, PDBe:6wr4, PDBj:6wr4
PDBsum6wr4
PubMed32610138
UniProtQ7Z3C6|ATG9A_HUMAN Autophagy-related protein 9A (Gene Name=ATG9A)

[Back to BioLiP]