Structure of PDB 3a2l Chain B Binding Site BS01

Receptor Information
>3a2l Chain B (length=293) Species: 375 (Bradyrhizobium japonicum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIEIRRAPVLGSSMAYRETGAQDAPVVLFLHGNPTSSHIWRNILPLVSPV
AHCIAPDLIGFGQSGKPDIAYRFFDHVRYLDAFIEQRGVTSAYLVAQDWG
TALAFHLAARRPDFVRGLAFMEFIRPMPTWQDFHQDHAEAARAVFRKFRT
PGEGEAMILEANAFVERVLPGGIVRKLGDEEMAPYRTPFPTPESRRPVLA
FPRELPIAGEPADVYEALQSAHAALAASSYPKLLFTGEPGALVSPEFAER
FAASLTRCALIRLGAGLHYLQEDHADAIGRSVAGWIAGIEAVR
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 D Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3a2l Enantioselectivity of haloalkane dehalogenases and its modulation by surface loop engineering
Resolution1.78 Å
Binding residue
(original residue number in PDB)		P30 A299 E302
Binding residue
(residue number reindexed from 1)		P25 A287 E290
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) N33 S36 Q97 D98 W99 E122 F133 G240 H268
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)

[Back to BioLiP]