Structure of PDB 6d3h Chain I Binding Site BS01

Receptor Information
>6d3h Chain I (length=286) Species: 76947 (Sphingobium herbicidovorans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NKYRFIDVQPLTGVLGAEITGVDLREPLDDSTWNEILDAFHTYQVIYFPG
QAITNEQHIAFSRRFGPVDPVPILKSIEGYPEVQMIRREANESSRFIGDD
WHTDSTFLDAPPAAVVMRAIEVPEYGGDTGFLSMYSAWETLSPTMQATIE
GLNVVHSATKVFGSLYQATNWRFSNTSVKVMDVDAGDRETVHPLVVTHPV
TGRRALYCNQVYCQKIQGMTDAESKSLLQFLYEHATKFDFTCRVRWKKDQ
VLVWDNLCTMHRAVPDYAGKFRYLTRTTVAGDKPSR
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 chain6d3h Chain I Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6d3h Development of enzymes for robust aryloxyphenoxypropionate and synthetic auxin herbicide tolerance traits in maize and soybean crops.
Resolution2.03 Å
Binding residue
(original residue number in PDB)		I82 G107 H111 D113 S114 Y221
Binding residue
(residue number reindexed from 1)		I73 G98 H102 D104 S105 Y212
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H111 D113 H270 R285
Catalytic site (residue number reindexed from 1) H102 D104 H261 R276
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:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0009056 catabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6d3h, PDBe:6d3h, PDBj:6d3h
PDBsum6d3h
PubMed30828945
UniProtQ8KSC8|RDPA_SPHHM (R)-phenoxypropionate/alpha-ketoglutarate-dioxygenase (Gene Name=rdpA)

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