Structure of PDB 8khq Chain C Binding Site BS02

Receptor Information

>8khq Chain C (length=699) Species: 223786 (Hydrogenimonas thermophila)

FNKILLRPLLLKQKNPENLRQLIKKSFHRTFDTFESLFSMLRNDEAFYNR
PEPLRHPHIFYFGHTAVFFINKLILSKIIDTRINAKMESIFAIGVDEMSW
NDDHYEWPSVEETRLYRNRVREVVDNLINTLPLELPITWDSPWWIILMGI
EHERIHIETSSVLIRQTDISLVLPQPEWSKCNVSGKAPENELLFVPGGEI
EIGKYKSDDYYGWDNEYGKHKTVIPDFKASKYLVSNGEFMEFVKDGGYEN
DLWWEEEGLAWRNFKKAKHPIFWIPFKNEYRYRTLTEIVDMPLDWPVDVN
YHEAKAFCNWLSAKKGKPIRLPVEDEWYRLKEYCNVPDVSKWDEKAPANI
NLEHYASACPVTQFSFGNFYDVIGNVWQWTETPIYPFNGFKIHPIYDDFS
TPTFDNRHNLIKGGSFISTGNEILASSRYAFRRHFFQHAGFRYVESSYKE
KINSSGYESDTQVSQYCEFGWGDRYFGIENYPKRCAKICIEVTEGKPRKK
ALDVGCAIGRSTLELATSFESVTGLDFSARFIEMAERMRKDGSIRYTITT
EGELVEYKEATLPKRLAKVVDRVEFWQADACNLKPIFTGYDLVFAGNLID
RLYDPAKFLNDIGKRINSGGMLILTSPYTWLEEFTPKQKWLGGFKQDGEP
VKSIDGLKSHLKDSFKLIETRDIEFVIRETARKFQHSVAQMSIWEKILE

Ligand information

• Ligand ID: HIS
• InChI: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m0/s1
• InChIKey: HNDVDQJCIGZPNO-YFKPBYRVSA-O
• SMILES:
  OpenEye OEToolkits 1.5.0: c1c([nH+]c[nH]1)CC(C(=O)O)N
  CACTVS 3.341: N[CH](Cc1c[nH]c[nH+]1)C(O)=O
  CACTVS 3.341: N[C@@H](Cc1c[nH]c[nH+]1)C(O)=O
  ACDLabs 10.04: O=C(O)C(N)Cc1cnc[nH+]1
  OpenEye OEToolkits 1.5.0: c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N
• Formula: C6 H10 N3 O2
• Name: HISTIDINE
• PDB chain: 8khq Chain C Residue 802

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8khq Biochemical and Structural Characterization of OvoATh2: A Mononuclear Nonheme Iron Enzyme from Hydrogenimonas thermophila for Ovothiol Biosynthesis
• Resolution: 2.69 Å
• Binding residue (original residue number in PDB): H162 H166 F409
• Binding residue (residue number reindexed from 1): H152 H156 F399
• Annotation score: 4

External links

• PDB: RCSB:8khq, PDBe:8khq, PDBj:8khq
• PDBsum: 8khq
• PubMed: 38058600
• UniProt: A0A1I5R890