Structure of PDB 1amu Chain B Binding Site BS03

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 IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain1amu Chain B Residue 567 [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)		T190 G302 S303 A304 A322 Y323 T326 D413 Y425 K517
Binding residue
(residue number reindexed from 1)		T173 G280 S281 A282 A300 Y301 T304 D391 Y403 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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