Structure of PDB 6akd Chain A Binding Site BS01

Receptor Information
>6akd Chain A (length=488) Species: 1265536 (Streptomyces sp. ML694-90F3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDHGLHARFLRGLSAAPDGAAVRIGTTSVSYRHLHRTALLWAGALTAAGA
RSVGVLAGKSATGYAGILAALYAGAAVVPLRPDFPAARTREVLRASDADV
LIADRAGLPVLAGALAGDVPVLAPDALDGELPEGVARLVPRPELSLSEPA
RCKPADPAYLLFTSPKGVVITHGATGHYFDVMERRYDFGASDVFSQAFDL
NFDCAVFDLFCAWGAGATVVPVPPPAYRDLPGFITAQGITVWFSTPSVID
LTRRLGALDGPRMPGLRWSLFAGEALKCRDAADWRAAAPGATLENLYGPT
ELTITVAAHRWDDEESPRAAVNGLAPIGAVNDGHDHLLLGGDPSPDEGEL
WVTGPQLAAGYLDPADERGRFAERDGRRWYRTGDRVRRAPGGDLVYVGRL
DSQLQVVEPAEVEHAVRACGADDAVVVGVTELVAFYTGIPVEPRELVRRL
REVVPLPRHFRHLDAFPLNANRKTDRLRLTTMAADGYG
Ligand information
Ligand IDA5A
InChIInChI=1S/C13H19N7O7S/c1-5(14)12(23)19-28(24,25)26-2-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22H,2,14H2,1H3,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
InChIKeyCWWYMWDIYBJVLP-YTMOPEAISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N
CACTVS 3.341C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(C(=O)NS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N
CACTVS 3.341C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
ACDLabs 10.04O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)C
FormulaC13 H19 N7 O7 S
Name'5'-O-(N-(L-ALANYL)-SULFAMOYL)ADENOSINE
ChEMBLCHEMBL1163065
DrugBankDB03376
ZINC
PDB chain6akd Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6akd Functional and structural characterization of IdnL7, an adenylation enzyme involved in incednine biosynthesis.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F215 D216 C217 G286 E287 A288 L309 Y310 G311 P312 T313 I317 D399 Y411 K500
Binding residue
(residue number reindexed from 1)		F202 D203 C204 G273 E274 A275 L296 Y297 G298 P299 T300 I304 D384 Y396 K473
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016874 ligase activity
GO:0031177 phosphopantetheine binding
Biological Process
GO:0043041 amino acid activation for nonribosomal peptide biosynthetic process
GO:0044550 secondary metabolite biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6akd, PDBe:6akd, PDBj:6akd
PDBsum6akd
PubMed30950831
UniProtA0A077KUW8

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