Structure of PDB 8khq Chain B Binding Site BS03

Receptor Information

>8khq Chain B (length=698) Species: 223786 (Hydrogenimonas thermophila)

NKILLRPLLLKQKNPENLRQLIKKSFHRTFDTFESLFSMLRNDEAFYNRP
EPLRHPHIFYFGHTAVFFINKLILSKIIDTRINAKMESIFAIGVDEMSWN
DDHYEWPSVEETRLYRNRVREVVDNLINTLPLELPITWDSPWWIILMGIE
HERIHIETSSVLIRQTDISLVLPQPEWSKCNVSGKAPENELLFVPGGEIE
IGKYKSDDYYGWDNEYGKHKTVIPDFKASKYLVSNGEFMEFVKDGGYEND
LWWEEEGLAWRNFKKAKHPIFWIPFKNEYRYRTLTEIVDMPLDWPVDVNY
HEAKAFCNWLSAKKGKPIRLPVEDEWYRLKEYCNVPDVSKWDEKAPANIN
LEHYASACPVTQFSFGNFYDVIGNVWQWTETPIYPFNGFKIHPIYDDFST
PTFDNRHNLIKGGSFISTGNEILASSRYAFRRHFFQHAGFRYVESSYKEK
INSSGYESDTQVSQYCEFGWGDRYFGIENYPKRCAKICIEVTEGKPRKKA
LDVGCAIGRSTLELATSFESVTGLDFSARFIEMAERMRKDGSIRYTITTE
GELVEYKEATLPKRLAKVVDRVEFWQADACNLKPIFTGYDLVFAGNLIDR
LYDPAKFLNDIGKRINSGGMLILTSPYTWLEEFTPKQKWLGGFKQDGEPV
KSIDGLKSHLKDSFKLIETRDIEFVIRETARKFQHSVAQMSIWEKILE

Ligand information

• Ligand ID: CYS
• InChI: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
• InChIKey: XUJNEKJLAYXESH-REOHCLBHSA-N
• SMILES:
  CACTVS 3.341: N[CH](CS)C(O)=O
  OpenEye OEToolkits 1.5.0: C([C@@H](C(=O)O)N)S
  CACTVS 3.341: N[C@@H](CS)C(O)=O
  ACDLabs 10.04: O=C(O)C(N)CS
  OpenEye OEToolkits 1.5.0: C(C(C(=O)O)N)S
• Formula: C3 H7 N O2 S
• Name: CYSTEINE
• ChEMBL: CHEMBL863
• DrugBank: DB00151
• ZINC: ZINC000000895042
• PDB chain: 8khq Chain B Residue 803

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): R62 Y68 G101 V102 H166
• Binding residue (residue number reindexed from 1): R54 Y60 G93 V94 H155
• Annotation score: 4

External links

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