Structure of PDB 1amu Chain B Binding Site BS02

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 IDPHE
InChIInChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
InChIKeyCOLNVLDHVKWLRT-QMMMGPOBSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](Cc1ccccc1)C(O)=O
CACTVS 3.341N[C@@H](Cc1ccccc1)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(=O)O)N
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H](C(=O)O)N
ACDLabs 10.04O=C(O)C(N)Cc1ccccc1
FormulaC9 H11 N O2
NamePHENYLALANINE
ChEMBLCHEMBL301523
DrugBankDB00120
ZINCZINC000000105196
PDB chain1amu Chain B Residue 566 [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)		F234 D235 W239 A301 G324 I330 K517
Binding residue
(residue number reindexed from 1)		F212 D213 W217 A279 G302 I308 K495
Annotation score5
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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