Structure of PDB 3g6m Chain A Binding Site BS02

Receptor Information
>3g6m Chain A (length=388) Species: 29856 (Clonostachys rosea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGSINAVYFTNWGIYGRNFQPADLQASKILHVLYSFMNLRVDGTVYSGDT
YADLEKHYSDDSWNDIGTNAYGCVKQLYKLKKANRSLKIMLSIGGWTWST
NFPAAASTEATRATFAKTAVEFMKDWGFDGIDVDWEYPASETDANNMVLL
LQRVRQELDSYSATYANGYHFQLSIAAPAGPSHYNVLKLAQLGSVLDNIN
LMAYDYAGSWDSVSGHQTNLYPSTSNPSSTPFSTKAAVDAYIAAGVPASK
IILGMPIYGRAFVGTDGPGKPYSTIGEGSWESGIWDYKVLPKAGATVITD
SAAGATYSYDSSSRTMISYDTPDMVRTKVSYAKGLGLGGSMFWEASADKT
GSDSLIGTALSSMGSHDSTQNCLSYPNSKFDNIKNSLS
Ligand information
Ligand IDCFF
InChIInChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChIKeyRYYVLZVUVIJVGH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cn1cnc2N(C)C(=O)N(C)C(=O)c12
ACDLabs 10.04O=C2N(c1ncn(c1C(=O)N2C)C)C
OpenEye OEToolkits 1.5.0Cn1cnc2c1C(=O)N(C(=O)N2C)C
FormulaC8 H10 N4 O2
NameCAFFEINE;
3,7-DIHYDRO-1,3,7-TRIMETHYL-1H-PURINE-2,6-DIONE
ChEMBLCHEMBL113
DrugBankDB00201
ZINCZINC000000001084
PDB chain3g6m Chain A Residue 427 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3g6m Crystal structure and mutagenesis analysis of chitinase CrChi1 from the nematophagous fungus Clonostachys rosea in complex with the inhibitor caffeine
Resolution1.65 Å
Binding residue
(original residue number in PDB)		W134 D243 W248
Binding residue
(residue number reindexed from 1)		W96 D205 W210
Annotation score3
Binding affinityMOAD: Ki=19.7mM
PDBbind-CN: -logKd/Ki=1.71,Ki=19.7mM
Enzymatic activity
Catalytic site (original residue number in PDB) D170 D172 E174 Y242
Catalytic site (residue number reindexed from 1) D132 D134 E136 Y204
Enzyme Commision number 3.2.1.14: chitinase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004568 chitinase activity
GO:0008061 chitin binding
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0000272 polysaccharide catabolic process
GO:0005975 carbohydrate metabolic process
GO:0006032 chitin catabolic 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:3g6m, PDBe:3g6m, PDBj:3g6m
PDBsum3g6m
PubMed20829286
UniProtA9LI60

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