Structure of PDB 5bkb Chain A Binding Site BS03

Receptor Information
>5bkb Chain A (length=289) Species: 80866 (Delftia acidovorans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLSQRFERIAVQPLTGVLGAEITGVDLREPLDDSTWNEILDAFHTYQVIY
FPGQAITNEQHIAFSRRFGPVDPVPLLKSIEGYPEVQMIRREANESGRVI
GDDWHTDSTFLDAPPAAVVMRAIDVPEHGGDTGFLSMYTAWETLSPTMQA
TIEGLNVVHSATRVFGSLYQAQNRRFSNTSVKVMDVDAGDRETVHPLVVT
HPGSGRKGLYVNQVYCQRIEGMTDAESKPLLQFLYEHATRFDFTCRVRWK
KDQVLVWDNLCTMHRAVPDYAGKFRYLTRTTVGGVRPAR
Ligand information
Ligand IDFTV
InChIInChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/t5-/m1/s1
InChIKeyMZHCENGPTKEIGP-RXMQYKEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C(=O)O)Oc1ccc(cc1Cl)Cl
CACTVS 3.385C[C@@H](Oc1ccc(Cl)cc1Cl)C(O)=O
OpenEye OEToolkits 2.0.6C[C@H](C(=O)O)Oc1ccc(cc1Cl)Cl
ACDLabs 12.01Clc1c(ccc(c1)Cl)OC(C)C(O)=O
CACTVS 3.385C[CH](Oc1ccc(Cl)cc1Cl)C(O)=O
FormulaC9 H8 Cl2 O3
Name(2R)-2-(2,4-dichlorophenoxy)propanoic acid
ChEMBLCHEMBL2252703
DrugBank
ZINCZINC000000056614
PDB chain5bkb Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5bkb Molecular basis for enantioselective herbicide degradation imparted by aryloxyalkanoate dioxygenases in transgenic plants.
Resolution1.582 Å
Binding residue
(original residue number in PDB)		L83 G107 H111 D113 S114 Y221
Binding residue
(residue number reindexed from 1)		L77 G101 H105 D107 S108 Y215
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H111 D113 H270 R285
Catalytic site (residue number reindexed from 1) H105 D107 H264 R279
Enzyme Commision number 1.14.11.44: (R)-dichlorprop dioxygenase (2-oxoglutarate).
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016706 2-oxoglutarate-dependent dioxygenase activity
GO:0031418 L-ascorbic acid binding
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:5bkb, PDBe:5bkb, PDBj:5bkb
PDBsum5bkb
PubMed31209034
UniProtP83310|RDPA_DELAC (R)-phenoxypropionate/alpha-ketoglutarate-dioxygenase (Gene Name=rdpA)

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