Structure of PDB 7ywc Chain B Binding Site BS01

Receptor Information
>7ywc Chain B (length=284) Species: 1902 (Streptomyces coelicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DNSRTRPRVGHIQFLDCLPLYWGLARTGTLLDFELTKDTPEKLSEQLVRG
DLDIGPVTLVEFLKNADDLVAFPDIAVGCDGPVMSCVIVSQVPLDRLDGA
RVALGSTSRTSVRLAQLLLSERFGVQPDYYTCPPDLSLMMQEADAAVLIG
DAALRANMIDGPRYGLDVHDLGALWKEWTGLPFVFAVWAARRDYAEREPV
ITRKVHEAFLASRNLSLEEVEKVAEQAARWEAFDEDTLAKYFTTLDFRFG
APQLEAVTEFARRVGPTTGFPADVKVELLKPLEH
Ligand information
Ligand IDISJ
InChIInChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1
InChIKeyWTFXTQVDAKGDEY-HTQZYQBOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O
CACTVS 3.370O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O
CACTVS 3.370O[CH]1C=CC(=C[CH]1OC(=C)C(O)=O)C(O)=O
ACDLabs 12.01O=C(O)C1=CC(O/C(C(=O)O)=C)C(O)C=C1
OpenEye OEToolkits 1.7.2C=C(C(=O)O)OC1C=C(C=CC1O)C(=O)O
FormulaC10 H10 O6
Name(3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid;
Chorismic Acid
ChEMBL
DrugBank
ZINCZINC000003869471
PDB chain7ywc Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ywc Mechanism of chorismate dehydratase MqnA, the first enzyme of the futalosine pathway, proceeds via substrate-assisted catalysis.
Resolution1.917 Å
Binding residue
(original residue number in PDB)		I13 D17 P41 T59 C87 S109 T111 S112 I150
Binding residue
(residue number reindexed from 1)		I12 D16 P40 T58 C86 S108 T110 S111 I149
Annotation score5
Enzymatic activity
Enzyme Commision number 4.2.1.151: chorismate dehydratase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0016836 hydro-lyase activity
Biological Process
GO:0009234 menaquinone biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7ywc, PDBe:7ywc, PDBj:7ywc
PDBsum7ywc
PubMed36265588
UniProtQ9L0T8|MQNA_STRCO Chorismate dehydratase (Gene Name=mqnA)

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