Structure of PDB 7dq6 Chain B Binding Site BS01

Receptor Information

>7dq6 Chain B (length=453) Species: 159449 (Embleya scabrispora)

RAARARESVDNLYWFMLAAANSAPDTPAFVTRGVRTLSYRELRTRVDDFA
AALAELGLDVDDRVVLEANVTPDAVAMLLACSLLGLPFIPVSPETPSGRL
RSILDTAEPALFAQAEDGGRADVPATVGTARFGAGGLRVERAPRARVRHR
REIVGTDTAYIIFTSGTTGRPKGVVMSHRSVVSLYRAILEQGLITPEDRI
ATTSPLQFDFALFDIGLALGTGAALVPVPREELNWPRRFLAFLGDTGATQ
VHGVPSIWRPVLRHEPELLAGLDRVRGILFTGEDFPLPELRHLQGLLPHA
RIVNGYGATESMACSFTEVPRPIPSDLERLSIGFPLPGFDVSLLDEHGRP
VEEIGVAGQIHLRAPSMFSGYWDDPEATARVLVSDPLDPRSGRTVLRSGD
LAYRGEDGELYFAGRVDAVALLVPRDPVLHAFPANIIPLTVNGKVDRADL
ATR

Ligand information

• Ligand ID: HFR
• InChI: InChI=1S/C19H22BrN7O7S/c20-10-3-1-2-9(4-10)11(21)5-13(28)26-35(31,32)33-6-12-15(29)16(30)19(34-12)27-8-25-14-17(22)23-7-24-18(14)27/h1-4,7-8,11-12,15-16,19,29-30H,5-6,21H2,(H,26,28)(H2,22,23,24)/t11-,12+,15+,16+,19+/m0/s1
• InChIKey: WNUVXRXSVWIUPZ-NSDPQSHHSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1cc(cc(c1)Br)[C@H](CC(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N
  CACTVS 3.385: N[CH](CC(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)c4cccc(Br)c4
  OpenEye OEToolkits 2.0.7: c1cc(cc(c1)Br)C(CC(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N
  CACTVS 3.385: N[C@@H](CC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)c4cccc(Br)c4
• Formula: C19 H22 Br N7 O7 S
• Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl N-[(3S)-3-azanyl-3-(3-bromophenyl)propanoyl]sulfamate
• PDB chain: 7dq6 Chain B Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7dq6 Mutational Biosynthesis of Hitachimycin Analogs Controlled by the beta-Amino Acid-Selective Adenylation Enzyme HitB.
• Resolution: 2.6 Å
• Binding residue (original residue number in PDB): F220 D221 F222 F225 T293 G294 E295 G317 Y318 G319 A320 T321 M324 A325 F328 D412 F424 K519
• Binding residue (residue number reindexed from 1): F208 D209 F210 F213 T281 G282 E283 G305 Y306 G307 A308 T309 M312 A313 F316 D400 F412 K444
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): T176 L196 T321 E322 K519
• Catalytic site (residue number reindexed from 1): T164 L184 T309 E310 K444

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0003824 catalytic activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:7dq6, PDBe:7dq6, PDBj:7dq6
• PDBsum: 7dq6
• PubMed: 33625847
• UniProt: A0A0F7R6G7