Structure of PDB 6le7 Chain A Binding Site BS01

Receptor Information
>6le7 Chain A (length=381) Species: 6239 (Caenorhabditis elegans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YIRPCYFTNWAQYRQGRAKFVPEDYTPGLCTHILFAFGWMNADYTVRAYD
PADLPNDWAGEGMYRRVNKLKVTDTQLKTLLSFGGWSFGTALFQGMAASS
ASRKVFIDSAITFVRTWGFDGIDIDWEYPSGATDMANYVALVKELKAACE
SEAGSTGKDRLLVTAAVAAGPATIDAGYDIPNLAPNFDFILLMSYDFFGA
WASLVGFNSPLYATTELPAEWNGWNVDSSARYWNQKGMPKEKIIVGMPTY
GRGWTLNNASAINPGTSGSPAKITQYVQEAGVGAYFEFCEMLANGATRYW
DSQSQVPYLVQGNQWWSYDDEESFANKMAYVKREGYGGAFVWTLDFDDFN
AGCSNSNGQLYPLISVIAKELGGVIIPKKGG
Ligand information
Ligand IDEA9
InChIInChI=1S/C27H26N4O4/c1-3-13-35-21-11-10-18(14-22(21)34-2)26-23-24(19-8-4-5-9-20(19)32)29-30-25(23)27(33)31(26)16-17-7-6-12-28-15-17/h4-12,14-15,26,32H,3,13,16H2,1-2H3,(H,29,30)/t26-/m1/s1
InChIKeyVDJNZGXOMKRJML-AREMUKBSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCOc1ccc(cc1OC)[C@@H]2c3c(n[nH]c3C(=O)N2Cc4cccnc4)c5ccccc5O
CACTVS 3.385CCCOc1ccc(cc1OC)[CH]2N(Cc3cccnc3)C(=O)c4[nH]nc(c5ccccc5O)c24
OpenEye OEToolkits 2.0.7CCCOc1ccc(cc1OC)C2c3c(n[nH]c3C(=O)N2Cc4cccnc4)c5ccccc5O
CACTVS 3.385CCCOc1ccc(cc1OC)[C@H]2N(Cc3cccnc3)C(=O)c4[nH]nc(c5ccccc5O)c24
FormulaC27 H26 N4 O4
Name(4R)-3-(2-hydroxyphenyl)-4-(3-methoxy-4-propoxy-phenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one
ChEMBL
DrugBank
ZINC
PDB chain6le7 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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PDB6le7 Crystal structure of nematode family I chitinase,CeCht1, in complex with dihydropyrrolopyrazol-6-one derivate 2
Resolution1.85753 Å
Binding residue
(original residue number in PDB)		W42 G117 W118 S119 E159 M225 Y227 D228 R284 E311 W374
Binding residue
(residue number reindexed from 1)		W10 G85 W86 S87 E127 M193 Y195 D196 R252 E279 W342
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6le7, PDBe:6le7, PDBj:6le7
PDBsum6le7
PubMed
UniProtQ11174|CHIT_CAEEL Probable endochitinase (Gene Name=cht-1)

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