Structure of PDB 4q7n Chain A Binding Site BS01

Receptor Information
>4q7n Chain A (length=361) Species: 89462 (Bubalus bubalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YKLICYYTSWSQYREGDGSCFPDAIDPFLCTHVIYSFANISNNEIDTWEW
NDVTLYDTLNTLKNRNPNLKTLLSVGGWNYGSQRFSKIASKTQSRRTFIK
SVPPFLRTHGFDGLDLAWLWPGWRDKRHLTTLVKEMKAEFVREAQAGTEQ
LLLSAAVTAGKIAIDRGYDIAQISRHLDFISLLTYDFHGAWRQTVGHHSP
LFRGNEDASSRFSNADYAVSYMLRLGAPANKLVMGIPTFGRSYTLASSKT
DVGAPISGPGIPGRFTKWKGILAYYEICDFLHGATTHRFRDQQVPYATKG
NQWVAYDDQESVKNKARYLKNRQLAGAMVWALDLDDFRGTFCGQNLTFPL
TSAIKDVLARV
Ligand information
Ligand ID2ZO
InChIInChI=1S/C7H16NO/c1-8(2,3)6-4-5-7-9/h7H,4-6H2,1-3H3/q+1
InChIKeyOITBLCDWXSXNCN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.7.6		C[N+](C)(C)CCCC=O
ACDLabs 12.01O=CCCC[N+](C)(C)C
FormulaC7 H16 N O
NameN,N,N-trimethyl-4-oxobutan-1-aminium;
4-N-trimethylaminobutyraldehyde
ChEMBL
DrugBank
ZINC
PDB chain4q7n Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4q7n Crystal structure of the complex of Buffalo Signalling protein SPB-40 with 4-N-trimethylaminobutyraldehyde at 1.79 Angstrom Resolution
Resolution1.79 Å
Binding residue
(original residue number in PDB)		W10 R14 W78 W269 W331
Binding residue
(residue number reindexed from 1)		W10 R14 W78 W268 W330
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D115 A117 L119 Y185
Catalytic site (residue number reindexed from 1) D115 A117 L119 Y185
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008061 chitin binding
GO:0030246 carbohydrate binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006032 chitin catabolic process
GO:0006915 apoptotic process
GO:0006954 inflammatory response
GO:0007250 activation of NF-kappaB-inducing kinase activity
GO:0009612 response to mechanical stimulus
GO:0010800 positive regulation of peptidyl-threonine phosphorylation
GO:0030324 lung development
GO:0032757 positive regulation of interleukin-8 production
GO:0034612 response to tumor necrosis factor
GO:0045766 positive regulation of angiogenesis
GO:0051897 positive regulation of phosphatidylinositol 3-kinase/protein kinase B signal transduction
GO:0070374 positive regulation of ERK1 and ERK2 cascade
GO:0070555 response to interleukin-1
GO:0070741 response to interleukin-6
GO:0071356 cellular response to tumor necrosis factor
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005737 cytoplasm
GO:0005783 endoplasmic reticulum
GO:0048471 perinuclear region of cytoplasm

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4q7n, PDBe:4q7n, PDBj:4q7n
PDBsum4q7n
PubMed
UniProtQ7YS85|CH3L1_BUBBU Chitinase-3-like protein 1 (Gene Name=CHI3L1)

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