Structure of PDB 7cqk Chain A Binding Site BS02

Receptor Information
>7cqk Chain A (length=130) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNSRGIWLSYVLAIGLLHIVLLSIPFVSVPVVWTLTNLIHNMGMYIFLHT
VKGTPFETPDQGKARLLTHWEQMDYGVQFTASRKFLTITPIVLYFLTSFY
TKYDQIHFVLNTVSLMSVLIPKLPQLHGVR
Ligand information
Ligand IDGE0
InChIInChI=1S/C38H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(46)23-66-21-20-40-29(47)18-19-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-22-28-32(61-63(51,52)53)31(48)37(60-28)45-26-44-30-34(39)42-25-43-35(30)45/h25-26,28,31-33,37,48-49H,4-24H2,1-3H3,(H,40,47)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/t28-,31-,32-,33+,37-/m1/s1
InChIKeySBIFJLISRCXPBF-QYIYCXJMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
CACTVS 3.385CCCCCCCCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
FormulaC38 H68 N7 O17 P3 S
Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-[2-(2-oxidanylideneheptadecylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate
ChEMBL
DrugBank
ZINC
PDB chain7cqk Chain A Residue 201 [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]
PDB7cqk Structural insights into the assembly and substrate selectivity of human SPT-ORMDL3 complex.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		P75 D76
Binding residue
(residue number reindexed from 1)		P59 D60
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
Biological Process
GO:0002903 negative regulation of B cell apoptotic process
GO:0006672 ceramide metabolic process
GO:0006686 sphingomyelin biosynthetic process
GO:0006940 regulation of smooth muscle contraction
GO:0010508 positive regulation of autophagy
GO:0030148 sphingolipid biosynthetic process
GO:0042552 myelination
GO:0044255 cellular lipid metabolic process
GO:0061744 motor behavior
GO:0090153 regulation of sphingolipid biosynthetic process
GO:0090156 intracellular sphingolipid homeostasis
GO:1900060 negative regulation of ceramide biosynthetic process
GO:1900182 positive regulation of protein localization to nucleus
GO:2000303 regulation of ceramide biosynthetic process
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0017059 serine palmitoyltransferase complex
GO:0030667 secretory granule membrane
GO:0035579 specific granule membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7cqk, PDBe:7cqk, PDBj:7cqk
PDBsum7cqk
PubMed33558762
UniProtQ8N138|ORML3_HUMAN ORM1-like protein 3 (Gene Name=ORMDL3)

[Back to BioLiP]