Structure of PDB 7ywk Chain B Binding Site BS01

Receptor Information
>7ywk Chain B (length=399) Species: 54914 (Brevibacillus parabrevis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LVPYAQGKSIHQLFEEQAEAFPDRVAIVFENRRLSYQELNRKANQLARAL
LEKGVQTDSIVGVMMEKSIENVIAILAVLKAGGAYVPIDIEYPRDRIQYI
LQDSQTKIVLTQKSVSQLVHDVGYSGEVVVLDEEQLDARETANLHQPSKP
TDLAYVIYTSGTTGKPKGTMLEHKGIANLQSFFQNSFGVTEQDRIGLFAS
MSFAASVSEMFMALLSGASLYILSKQTIHDFAAFEHYLSENELTIITLPP
TYLTHLTPERITSLRIMITAGSASSAPLVNKWKDKLRYINAYGLTETSCS
ATIWEAPSNQLSVQSVPIGKPIQNTHIYIVNEDLQLLPTGSEGELCIGGV
GLARGYWNRPDLTAEKFVDNPFVPGEKMYRTGDLAKWLTDGTIEFLGRI
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 chain7ywk Chain B Residue 502 [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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PDB7ywk Reprogramming Nonribosomal Peptide Synthetases for Site-Specific Insertion of alpha-Hydroxy Acids.
Resolution1.39 Å
Binding residue
(original residue number in PDB)		G300 S301 A302 A320 Y321 G322 L323 T324 D412
Binding residue
(residue number reindexed from 1)		G271 S272 A273 A291 Y292 G293 L294 T295 D383
Annotation score5
Enzymatic activity
Enzyme Commision number 5.1.1.11: phenylalanine racemase (ATP-hydrolyzing).
External links
PDB RCSB:7ywk, PDBe:7ywk, PDBj:7ywk
PDBsum7ywk
PubMed36070491
UniProtP09095|TYCA_BREPA Tyrocidine synthase 1 (Gene Name=tycA)

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