Structure of PDB 6jk6 Chain A Binding Site BS01

Receptor Information
>6jk6 Chain A (length=364) 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
QGRYPLIQTLRQEL
Ligand information
Ligand IDBV0
InChIInChI=1S/C24H24N6O3/c1-15-5-3-9-29-21(15)28-22-19(24(29)32)11-18(20(25)30(22)14-17-7-4-10-33-17)23(31)27-13-16-6-2-8-26-12-16/h2-3,5-6,8-9,11-12,17,25H,4,7,10,13-14H2,1H3,(H,27,31)/p+1/t17-/m1/s1
InChIKeyXPXWHWPEIBBBCJ-QGZVFWFLSA-O
SMILES
SoftwareSMILES
CACTVS 3.385CC1=CC=CN2C(=O)c3cc(C(=O)NCc4cccnc4)c(N)[n+](C[CH]5CCCO5)c3N=C12
CACTVS 3.385CC1=CC=CN2C(=O)c3cc(C(=O)NCc4cccnc4)c(N)[n+](C[C@H]5CCCO5)c3N=C12
OpenEye OEToolkits 2.0.6CC1=CC=CN2C1=Nc3c(cc(c([n+]3CC4CCCO4)N)C(=O)NCc5cccnc5)C2=O
OpenEye OEToolkits 2.0.6CC1=CC=CN2C1=Nc3c(cc(c([n+]3C[C@H]4CCCO4)N)C(=O)NCc5cccnc5)C2=O
FormulaC24 H25 N6 O3
Name6-azanyl-11-methyl-2-oxidanylidene-7-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,6,9,11,13-hexaene-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6jk6 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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PDB6jk6 A Series of Compounds Bearing a Dipyrido-Pyrimidine Scaffold Acting as Novel Human and Insect Pest Chitinase Inhibitors.
Resolution1.571 Å
Binding residue
(original residue number in PDB)		W99 D138 E140 Y141 M210 Y212 W358
Binding residue
(residue number reindexed from 1)		W78 D117 E119 Y120 M189 Y191 W337
Annotation score1
Binding affinityMOAD: Kd=1.12uM
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:6jk6, PDBe:6jk6, PDBj:6jk6
PDBsum6jk6
PubMed31928006
UniProtQ13231|CHIT1_HUMAN Chitotriosidase-1 (Gene Name=CHIT1)

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