Structure of PDB 5isx Chain A Binding Site BS01

Receptor Information
>5isx Chain A (length=529) Species: 1393 (Brevibacillus brevis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IEETLVTIWQDVLGIEKIGIKDNFYALGGDSIKAIQVAARLHSYQLKLET
KDLLKYPTIDQLVHYIKDSKRRSEQGIVEGEIGLTPIQHWFFEQQFTNMH
HWNQSYMLYRPNGFDKEILLRVFNKIVEHHDALRMIYKHHNGKIVQINRG
LEGTLFDFYTFDLTANDNEQQVICEESARLQNSINLEVGPLVKIALFHTQ
NGDHLFMAIHHLVVDGISWRILFEDLATAYEQAMHQQTIALPEKTDSFKD
WSIELEKYANSELFLEEAEYWHHLNYYTDNVQIKKDYVTMNNKQKNIRYV
GMELTIEETEKLLKNVNKAYRTEINDILLTALGFALKEWADIDKIVINLE
GHGREEILEQMNIARTVGWFTSQYPVVLDMQKSDDLSYQIKLMKENLRRI
PNKGIGYEIFKYLTTEYLRPVLPFTLKPEINFNYLGQFDTDVKTELFTRS
PYSMGNSLGPDGKNNLGPEGESYFVLNINGFIEEGKLHITFSYNEQQYKE
DTIQQLSRSYKQHLLAIIEHCVQKEDTEL
Ligand information
Ligand IDPNS
InChIInChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1
InChIKeyJDMUPRLRUUMCTL-VIFPVBQESA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS
FormulaC11 H23 N2 O7 P S
Name4'-PHOSPHOPANTETHEINE
ChEMBL
DrugBankDB03912
ZINC
PDB chain5isx Chain A Residue 1200 [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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PDB5isx Interdomain and Intermodule Organization in Epimerization Domain Containing Nonribosomal Peptide Synthetases.
Resolution2.335 Å
Binding residue
(original residue number in PDB)		S573 I574 H753 N867 G893 H894 T913 K945 Y976 L977
Binding residue
(residue number reindexed from 1)		S31 I32 H211 N325 G351 H352 T371 K403 Y434 L435
Annotation score1
Enzymatic activity
Enzyme Commision number 5.1.1.11: phenylalanine racemase (ATP-hydrolyzing).
Gene Ontology
Molecular Function
GO:0003824 catalytic activity

View graph for
Molecular Function
External links
PDB RCSB:5isx, PDBe:5isx, PDBj:5isx
PDBsum5isx
PubMed27294598
UniProtP0C062|GRSA_BREBE Gramicidin S synthase 1 (Gene Name=grsA)

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