Structure of PDB 8khq Chain A Binding Site BS02

Receptor Information
>8khq Chain A (length=700) Species: 223786 (Hydrogenimonas thermophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FNKILLRPLLLKQKNPENLRQLIKKSFHRTFDTFESLFSMLRNDEAFYNR
PEPLRHPHIFYFGHTAVFFINKLILSKIIDTRINAKMESIFAIGVDEMSW
DLNDDHYEWPSVEETRLYRNRVREVVDNLINTLPLELPITWDSPWWIILM
GIEHERIHIETSSVLIRQTDISLVLPQPEWSKCNVSGKAPENELLFVPGG
EIEIGKYKSDDYYGWDNEYGKHKTVIPDFKASKYLVSNGEFMEFVKDGGY
ENDLWWEEEGLAWRNFKKAKHPIFWIPFKNEYRYRTLTEIVDMPLDWPVD
VNYHEAKAFCNWLSAKKGKPIRLPVEDEWYRLKEYCNVPDVSKWDEKAPA
NINLEHYASACPVTQFSFGNFYDVIGNVWQWTETPIYPFNGFKIHPIYDD
FSTPTFDNRHNLIKGGSFISTGNEILASSRYAFRRHFFQHAGFRYVESSY
KEKINSSGYESDTQVSQYCEFGWGDRYFGIENYPKRCAKICIEVTEGKPR
KKALDVGCAIGRSTLELATSFESVTGLDFSARFIEMAERMRKDGSIRYTI
TTEGELVEYKEATLPKRLAKVVDRVEFWQADACNLKPIFTGYDLVFAGNL
IDRLYDPAKFLNDIGKRINSGGMLILTSPYTWLEEFTPKQKWLGGFKQDG
EPVKSIDGLKSHLKDSFKLIETRDIEFVIRETARKFQHSVAQMSIWEKIL
Ligand information
Ligand IDHIS
InChIInChI=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
InChIKeyHNDVDQJCIGZPNO-YFKPBYRVSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c([nH+]c[nH]1)CC(C(=O)O)N
CACTVS 3.341N[CH](Cc1c[nH]c[nH+]1)C(O)=O
CACTVS 3.341N[C@@H](Cc1c[nH]c[nH+]1)C(O)=O
ACDLabs 10.04O=C(O)C(N)Cc1cnc[nH+]1
OpenEye OEToolkits 1.5.0c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N
FormulaC6 H10 N3 O2
NameHISTIDINE
ChEMBL
DrugBank
ZINC
PDB chain8khq Chain A Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8khq Biochemical and Structural Characterization of OvoATh2: A Mononuclear Nonheme Iron Enzyme from Hydrogenimonas thermophila for Ovothiol Biosynthesis
Resolution2.69 Å
Binding residue
(original residue number in PDB)		H162 H166 F409
Binding residue
(residue number reindexed from 1)		H154 H158 F401
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links