Structure of PDB 6le8 Chain A Binding Site BS01

Receptor Information
>6le8 Chain A (length=380) Species: 6239 (Caenorhabditis elegans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SYIRPCYFTNWAQYRQGRAKFVPEDYTPGLCTHILFAFGWMNADYTVRAY
DPADLPNDWAGEGMYRRVNKLKVTDTQLKTLLSFGGWSFGTALFQGMAAS
SASRKVFIDSAITFVRTWGFDGIDIDWEYPSGATDMANYVALVKELKAAC
ESEAGSTGKDRLLVTAAVAAGPATIDAGYDIPNLAPNFDFILLMSYDFFG
AWASLVGFNSPLYATAELPAEWNGWNVDSSARYWNQKGMPKEKIIVGMPT
YGRGWTLNNASAINPGTSGSPAKITQYVQEAGVGAYFEFCEMLANGATRY
WDSQSQVPYLVQGNQWWSYDDEESFANKMAYVKREGYGGAFVWTLDFDDF
NAGCSNSNGQLYPLISVIAKELGGVIIPKK
Ligand information
Ligand IDEAF
InChIInChI=1S/C25H22N4O3/c1-2-32-18-11-9-17(10-12-18)24-21-22(19-7-3-4-8-20(19)30)27-28-23(21)25(31)29(24)15-16-6-5-13-26-14-16/h3-14,24,30H,2,15H2,1H3,(H,27,28)/t24-/m1/s1
InChIKeyOPUCTGDZUQCRQM-XMMPIXPASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOc1ccc(cc1)C2c3c(n[nH]c3C(=O)N2Cc4cccnc4)c5ccccc5O
OpenEye OEToolkits 2.0.7CCOc1ccc(cc1)[C@@H]2c3c(n[nH]c3C(=O)N2Cc4cccnc4)c5ccccc5O
CACTVS 3.385CCOc1ccc(cc1)[CH]2N(Cc3cccnc3)C(=O)c4[nH]nc(c5ccccc5O)c24
CACTVS 3.385CCOc1ccc(cc1)[C@H]2N(Cc3cccnc3)C(=O)c4[nH]nc(c5ccccc5O)c24
FormulaC25 H22 N4 O3
Name(4R)-4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-c]pyrazol-6-one
ChEMBL
DrugBank
ZINCZINC000008845352
PDB chain6le8 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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PDB6le8 Crystal structure of nematode family I chitinase,CeCht1, in complex with dihydropyrrolopyrazol-6-one derivate 1
Resolution1.39909 Å
Binding residue
(original residue number in PDB)		F69 W118 E159 M225 Y227 D228 W233 Y282 E311 V314 W374 F378
Binding residue
(residue number reindexed from 1)		F38 W87 E128 M194 Y196 D197 W202 Y251 E280 V283 W343 F347
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:6le8, PDBe:6le8, PDBj:6le8
PDBsum6le8
PubMed
UniProtQ11174|CHIT_CAEEL Probable endochitinase (Gene Name=cht-1)

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