Structure of PDB 8twn Chain A Binding Site BS01

Receptor Information

>8twn Chain A (length=238) Species: 1550245 (Aetokthonos hydrillicola)

VPRGSHMMKAILQLILEKRQEFEKLPCFEFVRDETISPEERLILYPCIAA
FALNFRDLNRYDYRDDNSSDYYQKIINIHTQEDAKHWEWFLNDLELLGFD
KTMRFSEALRFVWSDDLLHTRRLCHNIAVLSHDLEPVMKMVVIEAMETAG
LVIFHALAKPGESIAKATRRKYLYVADSHVEVENIITILEQTQLSSEQEE
KAKEIVNKVFQWSTNLIGEFERYVKAHRSEKAQPTAAY

Ligand information

• Ligand ID: 67I
• InChI: InChI=1S/C11H10Br2N2O2/c12-6-2-7-5(1-9(14)11(16)17)4-15-10(7)8(13)3-6/h2-4,9,15H,1,14H2,(H,16,17)/t9-/m0/s1
• InChIKey: UURVQGNSCUCIQS-VIFPVBQESA-N
• SMILES:
  CACTVS 3.385: N[CH](Cc1c[nH]c2c(Br)cc(Br)cc12)C(O)=O
  CACTVS 3.385: N[C@@H](Cc1c[nH]c2c(Br)cc(Br)cc12)C(O)=O
  OpenEye OEToolkits 2.0.7: c1c(cc(c2c1c(c[nH]2)C[C@@H](C(=O)O)N)Br)Br
  OpenEye OEToolkits 2.0.7: c1c(cc(c2c1c(c[nH]2)CC(C(=O)O)N)Br)Br
• Formula: C11 H10 Br2 N2 O2
• Name: (2S)-2-azanyl-3-[5,7-bis(bromanyl)-1H-indol-3-yl]propanoic acid
• PDB chain: 8twn Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8twn A single diiron enzyme catalyses the oxidative rearrangement of tryptophan to indole nitrile
• Resolution: 2.08 Å
• Binding residue (original residue number in PDB): F44 F48 H79 M139 G143 I146 F147 Y167 H172 S214
• Binding residue (residue number reindexed from 1): F51 F55 H86 M146 G150 I153 F154 Y174 H179 S213
• Annotation score: 1

External links

• PDB: RCSB:8twn, PDBe:8twn, PDBj:8twn
• PDBsum: 8twn
• UniProt: A0A861B387