Structure of PDB 8k5j Chain A Binding Site BS02

Receptor Information
>8k5j Chain A (length=403) Species: 34073 (Variovorax paradoxus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YSVAGAPEALALRAGPPASVRAALLAARRRTLDLADDFRAALGDAYPGIG
YAPELNPPLWELGHVAWFQEWWIGRNRQRARGVACEPDHAREPSLLPQAD
AWYDSGRVAHRTRWALPLPDAEATRDYLERTLAQTLALLDELPPDAHDDA
LYFFRLVALHEAMHAEAAAYMAEGLGIALREGGVAPQLAEDAELELPAQR
LRMGSDAGTGFAFDNELLSHDVSIEPLRIDAQAVSWARFLPFVEAGGYEH
PAWWSDAGRDWLARQLLRHPAHLRGWQQRRGGRWLPLDPQGAAVHLNAHE
AEAWCRWAGRRLPTEAEWECAALTLPGFAWGRVWEWTSSPFEPYPGFAPH
PYRDYSAPWFGTRRVLRGACHATSAALAHARYRNFFEPHRRDIFAGFRSC
RAP
Ligand information
Ligand IDAVJ
InChIInChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/p+1/t8-/m0/s1
InChIKeyGPPYTCRVKHULJH-QMMMGPOBSA-O
SMILES
SoftwareSMILES
CACTVS 3.385C[N+](C)(C)[CH](Cc1[nH]cnc1)C(O)=O
ACDLabs 12.01O=C(O)C(Cc1cncn1)[N+](C)(C)C
CACTVS 3.385C[N+](C)(C)[C@@H](Cc1[nH]cnc1)C(O)=O
OpenEye OEToolkits 1.7.6C[N+](C)(C)C(Cc1cnc[nH]1)C(=O)O
OpenEye OEToolkits 1.7.6C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)O
FormulaC9 H16 N3 O2
NameN,N,N-trimethyl-histidine;
Hercynine
ChEMBL
DrugBank
ZINC
PDB chain8k5j Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8k5j Structural insights into a novel nonheme iron-dependent oxygenase in selenoneine biosynthesis
Resolution1.3 Å
Binding residue
(original residue number in PDB)		H167 H171 N395 F396 F397
Binding residue
(residue number reindexed from 1)		H160 H164 N384 F385 F386
Annotation score1
External links