Structure of PDB 8i01 Chain E Binding Site BS06

Receptor Information
>8i01 Chain E (length=593) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAKMRAVDAAMYVLEKEGITTAFGVPGAAINPFYSAMRKHGGIRHILARH
VEGASHMAEGYTRATAGNIGVCLGTSGPAGTDMITALYSASADSIPILCI
TGQAPRARLHKEDFQAVDIEAIAKPVSKMAVTVREAALVPRVLQQAFHLM
RSGRPGPVLVDLPFDVQVAEIEFDPDMYEPLPVYKPAASRMQIEKAVEML
IQAERPVIVAGGGVINADAAALLQQFAELTSVPVIPTLMGWGCIPDDHEL
MAGMVGLQTAHRYGNATLLASDMVFGIGNRFANRHTGSVEKYTEGRKIVH
IDIEPTQIGRVLCPDLGIVSDAKAALTLLVEVAQEMQKAGRLPCRKEWVA
DCQQRKRTLLRKTHFDNVPVKPQRVYEEMNKAFGRDVCYVTTIGLSQIAA
AQMLHVFKDRHWINCGQAGPLGWTIPAALGVCAADPKRNVVAISGDFDFQ
FLIEELAVGAQFNIPYIHVLVNNAYLGLIRQSQRAFDLDYCVQLAFENIN
SSEVNGYGVDHVKVAEGLGCKAIRVFKPEDIAPAFEQAKALMAQYRVPVV
VEVILERVTNISMGSELDNVMEFEDIADNAADAPTETCFMHYE
Ligand information
Ligand IDUQ0
InChIInChI=1S/C9H10O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4H,1-3H3
InChIKeyUIXPTCZPFCVOQF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC1=CC(=O)C(=C(C1=O)OC)OC
CACTVS 3.385COC1=C(OC)C(=O)C(=CC1=O)C
ACDLabs 12.01O=C1C=C(C(=O)C(OC)=C1OC)C
FormulaC9 H10 O4
Name2,3-DIMETHOXY-5-METHYL-1,4-BENZOQUINONE
ChEMBLCHEMBL1812772
DrugBank
ZINCZINC000000155259
PDB chain8i01 Chain E Residue 705 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8i01 Engineering of two thiamine diphosphate-dependent enzymes for the regioselective condensation of C1-formaldehyde into C4-erythrulose
Resolution2.15 Å
Binding residue
(original residue number in PDB)		E249 Q353 C588
Binding residue
(residue number reindexed from 1)		E249 Q353 C588
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.1.47: tartronate-semialdehyde synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0009028 tartronate-semialdehyde synthase activity
GO:0016829 lyase activity
GO:0030976 thiamine pyrophosphate binding
GO:0042802 identical protein binding
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
Biological Process
GO:0009097 isoleucine biosynthetic process
GO:0009099 L-valine biosynthetic process
GO:0009436 glyoxylate catabolic process
GO:0019752 carboxylic acid metabolic process
GO:0046296 glycolate catabolic process
Cellular Component
GO:0005948 acetolactate synthase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8i01, PDBe:8i01, PDBj:8i01
PDBsum8i01
PubMed37890751
UniProtP0AEP7|GCL_ECOLI Glyoxylate carboligase (Gene Name=gcl)

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