Structure of PDB 2wk2 Chain A Binding Site BS04

Receptor Information
>2wk2 Chain A (length=539) Species: 615 (Serratia marcescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAPGKPTIAWGNTKFAIVEVDQAATAYNNLVKVKNAADVSVSWNLWNGDT
GTTAKILLNGKEAWSGPSTGSSGTANFKVNKGGRYQMQVALCNADGCTAS
DATEIVVADTDGSHLAPLKEPLLEKNKPYKQNSGKVVGSYFVEWGVYGRN
FTVDKIPAQNLTHLLYGFIPICGGNGINDSLKEIEGSFQALQRSCQGRED
FKVSIHDPFAALQKAQKGVTAWDDPYKGNFGQLMALKQAHPDLKILPSIG
GWTLSDPFFFMGDKVKRDRFVGSVKEFLQTWKFFDGVDIDWEFPGGKGAN
PNLGSPQDGETYVLLMKELRAMLDQLSAETGRKYELTSAISAGKDKIDKV
AYNVAQNSMDHIFLMSYDFYGAFDLKNLGHQTALNAPAWKPDTAYTTVNG
VNALLTQGVKPGKIVVGTAMYGRGWTGVNGYQNNIPFTGTATGPVKGTWE
NGIVDYRQIASQFMSGEWQYTYDATAEAPYVFKPSTGDLITFDDARSVQA
KGKYVLDKQLGGLFSWEIDADNGDILNSMNASLGNSAGV
Ligand information
Ligand IDNGT
InChIInChI=1S/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5-,6-,7-,8-/m1/s1
InChIKeyDRHXTSWSUAJOJZ-FMDGEEDCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=NC2C(C(C(OC2S1)CO)O)O
ACDLabs 10.04N1=C(SC2OC(C(O)C(O)C12)CO)C
OpenEye OEToolkits 1.5.0CC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O
CACTVS 3.341CC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1
CACTVS 3.341CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
FormulaC8 H13 N O4 S
Name3AR,5R,6S,7R,7AR-5-HYDROXYMETHYL-2-METHYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D]THIAZOLE-6,7-DIOL
ChEMBLCHEMBL257158
DrugBankDB03747
ZINCZINC000016051892
PDB chain2wk2 Chain A Residue 1565 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2wk2 Chitinase Inhibition by Chitobiose and Chitotriose Thiazolines.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		Y163 F191 W275 E315 M388 Y390 D391 W539
Binding residue
(residue number reindexed from 1)		Y140 F168 W252 E292 M365 Y367 D368 W516
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.82,Ki=0.15uM
Enzymatic activity
Catalytic site (original residue number in PDB) D311 D313 E315 Y390
Catalytic site (residue number reindexed from 1) D288 D290 E292 Y367
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2wk2, PDBe:2wk2, PDBj:2wk2
PDBsum2wk2
PubMed20209544
UniProtP07254|CHIA_SERMA Chitinase A (Gene Name=chiA)

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