Structure of PDB 2cjf Chain D Binding Site BS01

Receptor Information
>2cjf Chain D (length=149) Species: 1902 (Streptomyces coelicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RSLANAPIMILNGPNLNLLGQRQPEIYGSDTLADVEALCVKAAAAHGGTV
DFRQSNHEGELVDWIHEARLNHCGIVINPAAYSHTSVAILDALNTCDGLP
VVEVHISNIHQREPFRHHSYVSQRADGVVAGCGVQGYVFGVERIAALAG
Ligand information
Ligand IDRP4
InChIInChI=1S/C19H18O5S/c20-16-11-19(24,18(22)23)10-15(17(16)21)12-5-4-8-14(9-12)25-13-6-2-1-3-7-13/h1-10,16-17,20-21,24H,11H2,(H,22,23)/t16-,17-,19+/m1/s1
InChIKeyQMNMNSINKIFYBV-LMMKCTJWSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C3(O)C=C(c2cccc(Sc1ccccc1)c2)C(O)C(O)C3
OpenEye OEToolkits 1.5.0c1ccc(cc1)Sc2cccc(c2)C3=C[C@](C[C@H]([C@@H]3O)O)(C(=O)O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)Sc2cccc(c2)C3=CC(CC(C3O)O)(C(=O)O)O
CACTVS 3.341O[C@@H]1C[C@@](O)(C=C([C@H]1O)c2cccc(Sc3ccccc3)c2)C(O)=O
CACTVS 3.341O[CH]1C[C](O)(C=C([CH]1O)c2cccc(Sc3ccccc3)c2)C(O)=O
FormulaC19 H18 O5 S
Name(1S,4S,5S)-1,4,5-TRIHYDROXY-3-[3-(PHENYLTHIO)PHENYL]CYCLOHEX-2-ENE-1-CARBOXYLIC ACID
ChEMBL
DrugBankDB08485
ZINCZINC000016051897
PDB chain2cjf Chain D Residue 1751 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2cjf Design, synthesis, and structural studies on potent biaryl inhibitors of type II dehydroquinases.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		N616 L617 L619 R623 Y628 N679 A681 A682 H685 H706 I707 S708 R717
Binding residue
(residue number reindexed from 1)		N15 L16 L18 R22 Y27 N78 A80 A81 H84 H105 I106 S107 R116
Annotation score1
Binding affinityMOAD: Ki=380nM
Enzymatic activity
Enzyme Commision number 4.2.1.10: 3-dehydroquinate dehydratase.
Gene Ontology
Molecular Function
GO:0003855 3-dehydroquinate dehydratase activity
GO:0016829 lyase activity
Biological Process
GO:0008652 amino acid biosynthetic process
GO:0009073 aromatic amino acid family biosynthetic process
GO:0009423 chorismate biosynthetic process
GO:0019631 quinate catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:2cjf, PDBe:2cjf, PDBj:2cjf
PDBsum2cjf
PubMed17487901
UniProtP15474|AROQ_STRCO 3-dehydroquinate dehydratase (Gene Name=aroQ)

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