Structure of PDB 4b6r Chain B Binding Site BS01

Receptor Information
>4b6r Chain B (length=157) Species: 85962 (Helicobacter pylori 26695) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKILVIQGPNLNMLGHRDPRLYGMVTLDQIHEIMQTFVKQGNLDVELEFF
QTNFEGEIIDKIQESVGSDYEGIIINPGAFSHTSIAIADAIMLAGKPVIE
VHLTNIQAREEFRKNSYTGAACGGVIMGFGPLGYNMALMAMVNILAEMKA
FQEAQKN
Ligand information
Ligand ID3DQ
InChIInChI=1S/C15H18O7/c1-22-9-4-2-8(3-5-9)6-10-12(17)13(18)11(16)7-15(10,21)14(19)20/h2-5,10-11,13,16,18,21H,6-7H2,1H3,(H,19,20)/t10-,11-,13+,15-/m1/s1
InChIKeyKDOXKRDIRCHNDT-UQFNBPPOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(C[C@@H]2C(=O)[C@@H](O)[C@H](O)C[C@]2(O)C(O)=O)cc1
ACDLabs 12.01O=C1C(C(O)(C(=O)O)CC(O)C1O)Cc2ccc(OC)cc2
CACTVS 3.385COc1ccc(C[CH]2C(=O)[CH](O)[CH](O)C[C]2(O)C(O)=O)cc1
OpenEye OEToolkits 1.9.2COc1ccc(cc1)CC2C(=O)C(C(CC2(C(=O)O)O)O)O
OpenEye OEToolkits 1.9.2COc1ccc(cc1)C[C@@H]2C(=O)[C@H]([C@@H](C[C@@]2(C(=O)O)O)O)O
FormulaC15 H18 O7
Name(1R,2S,4S,5R)-2-(4-methoxyphenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000095921324
PDB chain4b6r Chain B Residue 1158 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4b6r Mechanistic basis of the inhibition of type II dehydroquinase by (2S)- and (2R)-2-benzyl-3-dehydroquinic acids.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		N10 Y22 N76 G78 A79 H82 H102 L103 T104 R113
Binding residue
(residue number reindexed from 1)		N10 Y22 N76 G78 A79 H82 H102 L103 T104 R113
Annotation score1
Binding affinityMOAD: Ki=1420nM
Enzymatic activity
Catalytic site (original residue number in PDB) P9 N10 R17 Y22 N76 A79 E100 H102 R109
Catalytic site (residue number reindexed from 1) P9 N10 R17 Y22 N76 A79 E100 H102 R109
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4b6r, PDBe:4b6r, PDBj:4b6r
PDBsum4b6r
PubMed23198883
UniProtQ48255|AROQ_HELPY 3-dehydroquinate dehydratase (Gene Name=aroQ)

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