Structure of PDB 6jay Chain A Binding Site BS01

Receptor Information
>6jay Chain A (length=377) Species: 93504 (Ostrinia furnacalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLLNSRYKLVCYYTNWSWYRPGIGKYSPEDIDPSLCTHIVYGFAVLGNDG
LMTAHDTWSDYDNRFYERVVEYKRYGIKVSLALGGWNDSAGDKYSKLVND
PAARAKFVQHAVAFLEKYGFDGLDLDWEYPKCWQVDCSKGPDSDKQGFAD
LVHELSAVLKPKGLLLSAAVSPNKMVIDAGYDVPVLARLLDWIAVMTYDY
HGQWDKKTGHVAPLYYHPDDDTTYFNANYTIHYWMEKGTPASKIVMGMPM
YGQSFTIENRGIHGLNIPVSDGGEPGEYTRAKGFLAYYEICDRIRNSGWT
VVKDPYQRMGPYAYKGNQWVSFDDVEIIKKKVNFIKSLNLGGGMIWALDL
DDYRNRCGQGKHPLLNAIKTELLNPKI
Ligand information
Ligand IDJUK
InChIInChI=1S/C22H21N5O4/c23-19-16(21(28)24-12-14-5-3-9-30-14)11-17-20(27(19)13-15-6-4-10-31-15)25-18-7-1-2-8-26(18)22(17)29/h1-2,4,6-8,10-11,14,23H,3,5,9,12-13H2,(H,24,28)/p+1/t14-/m0/s1
InChIKeyKUXUMXOWEWRGNF-AWEZNQCLSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(oc1)C[n+]2c(c(cc3c2N=C4C=CC=CN4C3=O)C(=O)NCC5CCCO5)N
CACTVS 3.385Nc1c(cc2C(=O)N3C=CC=CC3=Nc2[n+]1Cc4occc4)C(=O)NC[C@@H]5CCCO5
ACDLabs 12.01C1CCOC1CNC(=O)c4cc2C(N5C=CC=CC5=Nc2[n+](Cc3ccco3)c4N)=O
OpenEye OEToolkits 2.0.6c1cc(oc1)C[n+]2c(c(cc3c2N=C4C=CC=CN4C3=O)C(=O)NC[C@@H]5CCCO5)N
CACTVS 3.385Nc1c(cc2C(=O)N3C=CC=CC3=Nc2[n+]1Cc4occc4)C(=O)NC[CH]5CCCO5
FormulaC22 H22 N5 O4
Name2-amino-1-[(furan-2-yl)methyl]-5-oxo-3-({[(2S)-oxolan-2-yl]methyl}carbamoyl)-5H-dipyrido[1,2-a:2',3'-d]pyrimidin-1-ium
ChEMBL
DrugBank
ZINC
PDB chain6jay Chain A Residue 2102 [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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PDB6jay Structural dissection reveals a general mechanistic principle for group II chitinase (ChtII) inhibition.
Resolution1.498 Å
Binding residue
(original residue number in PDB)		W1691 Q1808 W1809
Binding residue
(residue number reindexed from 1)		W86 Q203 W204
Annotation score1
Binding affinityMOAD: Ki=1.99uM
PDBbind-CN: -logKd/Ki=5.70,Ki=1.99uM
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:6jay, PDBe:6jay, PDBj:6jay
PDBsum6jay
PubMed31053640
UniProtA0A221ZS22

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