Structure of PDB 3g6m Chain A Binding Site BS01

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 1 [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)		F74 W134 D172 E174 M240 Y242 W381
Binding residue
(residue number reindexed from 1)		F36 W96 D134 E136 M202 Y204 W343
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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