Structure of PDB 6jjr Chain A Binding Site BS01

Receptor Information
>6jjr Chain A (length=370) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKLVCYFTNWAQYRQGEARFLPKDLDPSLCTHLIYAFAGMTNHQLSTTEW
NDETLYQEFNGLKKMNPKLKTLLAIGGWNFGTQKFTDMVATANNRQTFVN
SAIRFLRKYSFDGLDLDWEYPGSQGSPAVDKERFTTLVQDLANAFQQEAQ
TSGKERLLLSAAVPAGQTYVDAGYEVDKIAQNLDFVNLMAYDFHGSWEKV
TGHNSPLYKRQEESGAAASLNVDAAVQQWLQKGTPASKLILGMPTYGRSF
TLASSSDTRVGAPATGSGTPGPFTKEGGMLAYYEVCSWKGATKQRIQDQK
VPYIFRDNQWVGFDDVESFKTKVSYLKQKGLGGAMVWALDLDDFAGFSCN
QGRYPLIQTLRQELSLPYLP
Ligand information
Ligand IDBU0
InChIInChI=1S/C27H23N5O2/c1-18(20-12-6-3-7-13-20)29-26(33)21-16-22-25(30-23-14-8-9-15-31(23)27(22)34)32(24(21)28)17-19-10-4-2-5-11-19/h2-16,18,28H,17H2,1H3,(H,29,33)/p+2/t18-/m0/s1
InChIKeyJQHLCUIHVLWGLE-SFHVURJKSA-P
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1ccccc1)NC(=O)c2cc3c([n+](c2N)Cc4ccccc4)Nc5cccc[n+]5C3=O
CACTVS 3.385C[C@H](NC(=O)c1cc2C(=O)[n+]3ccccc3Nc2[n+](Cc4ccccc4)c1N)c5ccccc5
OpenEye OEToolkits 2.0.7C[C@@H](c1ccccc1)NC(=O)c2cc3c([n+](c2N)Cc4ccccc4)Nc5cccc[n+]5C3=O
CACTVS 3.385C[CH](NC(=O)c1cc2C(=O)[n+]3ccccc3Nc2[n+](Cc4ccccc4)c1N)c5ccccc5
ACDLabs 12.01CC(NC(=O)c1cc2C(=O)[n+]3ccccc3Nc2[n+](Cc2ccccc2)c1N)c1ccccc1
FormulaC27 H25 N5 O2
Name6-azanyl-2-oxidanylidene-N-[(1S)-1-phenylethyl]-7-(phenylmethyl)-1$l^{4},9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6,10,12-hexaene-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6jjr Chain A Residue 501 [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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PDB6jjr A Series of Compounds Bearing a Dipyrido-Pyrimidine Scaffold Acting as Novel Human and Insect Pest Chitinase Inhibitors.
Resolution1.834 Å
Binding residue
(original residue number in PDB)		W99 D213 W218 Y267 R269 W358
Binding residue
(residue number reindexed from 1)		W78 D192 W197 Y246 R248 W337
Annotation score1
Binding affinityMOAD: Ki=0.049uM
Enzymatic activity
Enzyme Commision number 3.2.1.14: chitinase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0008061 chitin binding
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6jjr, PDBe:6jjr, PDBj:6jjr
PDBsum6jjr
PubMed31928006
UniProtQ13231|CHIT1_HUMAN Chitotriosidase-1 (Gene Name=CHIT1)

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