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BioLiP

Structure of PDB 1amu Chain B Binding Site BS01

Receptor Information
>1amu Chain B (length=508) Species: 1393 (Brevibacillus brevis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTHEEEQYLFAVNNTKAEYPRDKTIHQLFEEQVSKRPNNVAIVCENEQLT
YHELNVKANQLARIFIEKGIGKDTLVGIMMEKSIDLFIGILAVLKAGGAY
VPIDIEYPKERIQYILDDSQARMLLTQKHLVHLIHNQFNGQVEIFEEDTI
KIREGTNLHVPSKSTDLAYVIYTNPKGTMLEHKGISNLKVFFENSLNVTE
KDRIGQFASISFDASVWEMFMALLTGASLYIILKDTINDFVKFEQYINQK
EITVITLPPTYVVHLDPERILSIQTLITAGSATSPSLVNKWKEKVTYINA
YGPTETTICATTWVATKETIGHSVPIGAPIQNTQIYIVDENLQLKSVGEA
GELCIGGEGLARGYWKRPELTSQKFVDNPFVPGEKLYKTGDQARWLSDGN
IEYLGRIDNQVKIRGHRVELEEVESILLKHMYISETAVSVHKDHQEQPYL
CAYFVSEKHIPLEQLRQFSSEELPTYMIPSYFIQLDKMPLTSNGKIDRKQ
LPEPDLTF
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain1amu Chain B Residue 564 [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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PDB1amu Structural basis for the activation of phenylalanine in the non-ribosomal biosynthesis of gramicidin S.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		P325 E327
Binding residue
(residue number reindexed from 1)		P303 E305
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T190 L210 T326 E327 K434 R439 K517
Catalytic site (residue number reindexed from 1) T173 L188 T304 E305 K412 R417 K495
Enzyme Commision number 5.1.1.11: phenylalanine racemase (ATP-hydrolyzing).
External links
PDB RCSB:1amu, PDBe:1amu, PDBj:1amu
PDBsum1amu
PubMed9250661
UniProtP0C061|GRSA_ANEMI Gramicidin S synthase 1 (Gene Name=grsA)

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