Structure of PDB 6jk9 Chain A Binding Site BS01

Receptor Information
>6jk9 Chain A (length=496) Species: 615 (Serratia marcescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRKAVIGYYFIPTNQINNYTETDTSVVPFPVSNITPAKAKQLTHINFSFL
DINSNLECAWDPATNDAKARDVVNRLTALKAHNPSLRIMFSIGGWYYSND
LGVSHANYVNAVKTPASRAKFAQSCVRIMKDYGFDGVDIDWEYPQAAEVD
GFIAALQEIRTLLNQQTITDGRQALPYQLTIAGAGGAFFLSRYYSKLAQI
VAPLDYINLMTYDLAGPWEKVTNHQAALFGDAAGPTFYNALREANLGWSW
EELTRAFPSPFSLTVDAAVQQHLMMEGVPSAKIVMGVPFYGRAFKGVSGG
NGGQYSSHSTPGEDPYPSTDYWLVGCEECVRDKDPRIASYRQLEQMLQGN
YGYQRLWNDKTKTPYLYHAQNGLFVTYDDAESFKYKAKYIKQQQLGGVMF
WHLGQDNRNGDLLAALDRYFNAADYDDSQLDMGTGLRYTGVGPGNLPIMT
APAYVPGTTYAQGALVSYQGYVWQTKWGYITSAPGSDSAWLKVGRV
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 chain6jk9 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6jk9 A Series of Compounds Bearing a Dipyrido-Pyrimidine Scaffold Acting as Novel Human and Insect Pest Chitinase Inhibitors.
Resolution2.312 Å
Binding residue
(original residue number in PDB)		W97 D215 W220 Y292 G314 D316 W403
Binding residue
(residue number reindexed from 1)		W95 D213 W218 Y290 G312 D314 W401
Annotation score1
Binding affinityMOAD: Ki=0.41uM
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
GO:0030246 carbohydrate binding
Biological Process
GO:0005975 carbohydrate metabolic process
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6jk9, PDBe:6jk9, PDBj:6jk9
PDBsum6jk9
PubMed31928006
UniProtP11797|CHIB_SERMA Chitinase B (Gene Name=chiB)

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