Structure of PDB 1b9i Chain A Binding Site BS01

Receptor Information
>1b9i Chain A (length=384) Species: 33910 (Amycolatopsis mediterranei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KAPEFPAWPQYDDAERNGLVRALEQGQWWRMGGDEVNSFEREFAAHHGAA
HALAVTNGTHALELALQVMGVGPGTEVIVPAFTFISSSQAAQRLGAVTVP
VDVDAATYNLDPEAVAAAVTPRTKVIMPVHMAGLMADMDALAKISADTGV
PLLQDAAHAHGARWQGKRVGELDSIATFSFQNGKLMTAGEGGAVVFPDGE
TEKYETAFLRHSCGRPRDDRRYFHKIAGSNMRLNEFSASVLRAQLARLDE
QIAVRDERWTLLSRLLGAIDGVVPQGGDVRADRNSHYMAMFRIPGLTEER
RNALVDRLVEAGLPAFAAFRAIYRTDAFWELGAPDESVDAIARRCPNTDA
ISSDCVWLHHRVLLAGEPELHATAEIIADAVGRA
Ligand information
Ligand IDPXG
InChIInChI=1S/C15H17N2O7P/c1-9-14(18)13(11(6-16-9)8-24-25(21,22)23)7-17-12-4-2-3-10(5-12)15(19)20/h2-6,17-18H,7-8H2,1H3,(H,19,20)(H2,21,22,23)
InChIKeyWSOQXCGRIUHULI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)c1cc(ccc1)NCc2c(cnc(c2O)C)COP(=O)(O)O
OpenEye OEToolkits 1.5.0Cc1c(c(c(cn1)COP(=O)(O)O)CNc2cccc(c2)C(=O)O)O
CACTVS 3.341Cc1ncc(CO[P](O)(O)=O)c(CNc2cccc(c2)C(O)=O)c1O
FormulaC15 H17 N2 O7 P
Name3-[O-PHOSPHONOPYRIDOXYL]--AMINO-BENZOIC ACID
ChEMBL
DrugBank
ZINC
PDB chain1b9i Chain A Residue 389 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1b9i Crystal structure of 3-amino-5-hydroxybenzoic acid (AHBA) synthase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		N61 G62 T63 F88 S90 D159 A161 H162 S183 Q185 K188
Binding residue
(residue number reindexed from 1)		N57 G58 T59 F84 S86 D155 A157 H158 S179 Q181 K184
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F88 D159 H162 Q185 K188 R219 Y226 R236
Catalytic site (residue number reindexed from 1) F84 D155 H158 Q181 K184 R215 Y222 R232
Enzyme Commision number 2.6.1.-
4.2.1.144: 3-amino-5-hydroxybenzoate synthase.
Gene Ontology
Molecular Function
GO:0008483 transaminase activity
GO:0016740 transferase activity
GO:0016829 lyase activity
GO:0030170 pyridoxal phosphate binding
Biological Process
GO:0000271 polysaccharide biosynthetic process
GO:0017000 antibiotic biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1b9i, PDBe:1b9i, PDBj:1b9i
PDBsum1b9i
PubMed10433690
UniProtO52552|RIFK_AMYMS 3-amino-5-hydroxybenzoate synthase (Gene Name=rifK)

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