Structure of PDB 6jaw Chain A Binding Site BS01

Receptor Information
>6jaw 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 IDBBO
InChIInChI=1S/C19H20N2O3/c22-18-15-6-1-4-14-5-2-7-16(17(14)15)19(23)21(18)9-3-8-20-10-12-24-13-11-20/h1-2,4-7H,3,8-13H2
InChIKeyGQPIEFFYGONFTJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1N(CCCN2CCOCC2)C(=O)c3cccc4cccc1c34
ACDLabs 12.01c1c3c4c(cc1)cccc4C(=O)N(CCCN2CCOCC2)C3=O
OpenEye OEToolkits 2.0.6c1cc2cccc3c2c(c1)C(=O)N(C3=O)CCCN4CCOCC4
FormulaC19 H20 N2 O3
Name2-[3-(morpholin-4-yl)propyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione
ChEMBLCHEMBL4069989
DrugBank
ZINCZINC000019642790
PDB chain6jaw Chain A Residue 2101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6jaw Structural dissection reveals a general mechanistic principle for group II chitinase (ChtII) inhibition.
Resolution1.981 Å
Binding residue
(original residue number in PDB)		W1691 D1804 W1809 Y1856 W1961
Binding residue
(residue number reindexed from 1)		W86 D199 W204 Y251 W346
Annotation score1
Binding affinityMOAD: Ki=2.18uM
PDBbind-CN: -logKd/Ki=5.66,Ki=2.18uM
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:6jaw, PDBe:6jaw, PDBj:6jaw
PDBsum6jaw
PubMed31053640
UniProtA0A221ZS22

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