Structure of PDB 2pwd Chain A Binding Site BS02

Receptor Information
>2pwd Chain A (length=557) Species: 265293 (Burkholderia ubonensis subsp. mesacidophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPGAPWWKSAVFYQVYPRSFKDTNGDGIGDFKGLTEKLDYLKGLGIDAIW
INPHYASPNTDNGYDISDYREVMKEYGTMEDFDRLMAELKKRGMRLMVDV
VINHSSDQHEWFKSSRASKDNPYRDYYFWRDGKDGHEPNNYPSFFGGSAW
EKDPVTGQYYLHYFGRQQPDLNWDTPKLREELYAMLRFWLDKGVSGMRFD
TVATYSKTPGFPDLTPEQMKNFAEAYTQGPNLHRYLQEMHEKVFDHYDAV
TAGEIFGAPLNQVPLFIDSRRKELDMAFTFDLIRYDRALDRWHTIPRTLA
DFRQTIDKVDAIAGEYGWNTFFLGNHDNPRAVSHFGDDRPQWREASAKAL
ATVTLTQRGTPFIFQGDELGMTNYPFKTLQDFDDIEVKGFFQDYVETGKA
TAEELLTNVALTSRDNARTPFQWDDSANAGFTTGKPWLKVNPNYTEINAA
REIGDPKSVYSFYRNLISIRHETPALSTGSYRDIDPSNADVYAYTRSQDG
ETYLVVVNFKAEPRSFTLPDGMHIAETLIESSSPAAPAAGAASLELQPWQ
SGIYKVK
Ligand information
Ligand IDNOJ
InChIInChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6-/m1/s1
InChIKeyLXBIFEVIBLOUGU-JGWLITMVSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01OC1C(NCC(O)C1O)CO
OpenEye OEToolkits 1.7.0C1C(C(C(C(N1)CO)O)O)O
OpenEye OEToolkits 1.7.0C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O)O)O
CACTVS 3.370OC[CH]1NC[CH](O)[CH](O)[CH]1O
CACTVS 3.370OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
FormulaC6 H13 N O4
Name1-DEOXYNOJIRIMYCIN;
MORANOLINE
ChEMBLCHEMBL307429
DrugBankDB03206
ZINCZINC000003794714
PDB chain2pwd Chain A Residue 8000 [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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PDB2pwd Trehalulose synthase native and carbohydrate complexed structures provide insights into sucrose isomerization.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D61 Y64 H104 F164 D200 E254 H326 D327 R414
Binding residue
(residue number reindexed from 1)		D61 Y64 H104 F164 D200 E254 H326 D327 R414
Annotation score1
Binding affinityMOAD: Ki=40uM
PDBbind-CN: -logKd/Ki=4.40,Ki=40uM
Enzymatic activity
Catalytic site (original residue number in PDB) D99 R198 D200 E254 H326 D327
Catalytic site (residue number reindexed from 1) D99 R198 D200 E254 H326 D327
Enzyme Commision number 5.4.99.11: isomaltulose synthase.
Gene Ontology
Molecular Function
GO:0004556 alpha-amylase activity
GO:0016853 isomerase activity
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0009313 oligosaccharide catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2pwd, PDBe:2pwd, PDBj:2pwd
PDBsum2pwd
PubMed17597061
UniProtQ2PS28

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