Structure of PDB 3a2l Chain A Binding Site BS01

Receptor Information
>3a2l Chain A (length=291) Species: 375 (Bradyrhizobium japonicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IEIRRAPVLGSSMAYRETGAQDAPVVLFLHGNPTSSHIWRNILPLVSPVA
HCIAPDLIGFGQSGKPDIAYRFFDHVRYLDAFIEQRGVTSAYLVAQDWGT
ALAFHLAARRPDFVRGLAFMEFIRPMPTWQDFHQDHAEAARAVFRKFRTP
GEGEAMILEANAFVERVLPGGIVRKLGDEEMAPYRTPFPTPESRRPVLAF
PRELPIAGEPADVYEALQSAHAALAASSYPKLLFTGEPGALVSPEFAERF
AASLTRCALIRLGAGLHYLQEDHADAIGRSVAGWIAGIEAV
Ligand information
Ligand IDFRU
InChIInChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1
InChIKeyRFSUNEUAIZKAJO-ARQDHWQXSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04OC1C(O)C(OC1(O)CO)CO
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)O
CACTVS 3.341OC[CH]1O[C](O)(CO)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0C(C1C(C(C(O1)(CO)O)O)O)O
CACTVS 3.341OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
FormulaC6 H12 O6
Namebeta-D-fructofuranose;
beta-D-fructose;
D-fructose;
fructose
ChEMBLCHEMBL604608
DrugBank
ZINCZINC000001529270
PDB chain3a2l Chain C Residue 2 [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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PDB3a2l Enantioselectivity of haloalkane dehalogenases and its modulation by surface loop engineering
Resolution1.78 Å
Binding residue
(original residue number in PDB)		A299 E302
Binding residue
(residue number reindexed from 1)		A286 E289
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N38 S41 Q102 D103 W104 E127 F138 G252 H280
Catalytic site (residue number reindexed from 1) N32 S35 Q96 D97 W98 E121 F132 G239 H267
Enzyme Commision number 3.8.1.5: haloalkane dehalogenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016787 hydrolase activity
GO:0018786 haloalkane dehalogenase activity
GO:0042802 identical protein binding

View graph for
Molecular Function
External links
PDB RCSB:3a2l, PDBe:3a2l, PDBj:3a2l
PDBsum3a2l
PubMed20645368
UniProtP59337|DHAA_BRADU Haloalkane dehalogenase (Gene Name=dhaA)

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