Structure of PDB 6a17 Chain A Binding Site BS01

Receptor Information
>6a17 Chain A (length=444) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFNLPPGKSGWPFLGETIGYLKPYTATTLGDFMQQHVSKYGKIYRSNLFG
EPTIVSADAGLNRFILQNEGRLFECSYPRSIGGILGKWSMLVLVGDMHRD
MRSISLNFLSHARLRTILLKDVERHTLFVLDSWQQNSIFSAQDEAKKFTF
NLMAKHIMSMDPGEEETEQLKKEYVTFMKGVVSAPLNLPGTAYHKALQSR
ATILKFIERKMEERKLDIKERKQRTDDDLLGWVLKHSNLSTEQILDLILS
LLFAGHETSSVAIALAIFFLQACPKAVEELREEHLEIARAKKELGESELN
WDDYKKMDFTQCVINETLRLGNVVRFLHRKALKDVRYKGYDIPSGWKVLP
VISAVHLDNSRYDQPNLFNPWRWQQQNTWGNNYMPFGGGPRLCAGSELAK
LEMAVFIHHLVLKFNWELAEDDKPFAFPFVDFPNGLLIRVSRIL
Ligand information
Ligand ID9RL
InChIInChI=1S/C18H18ClN3O/c1-18(23,15-5-3-2-4-6-15)17(22-13-20-12-21-22)11-14-7-9-16(19)10-8-14/h2-10,12-13,17,23H,11H2,1H3/t17-,18+/m0/s1
InChIKeyYULDTPKHZNKFEY-ZWKOTPCHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(c1ccccc1)(C(Cc2ccc(cc2)Cl)n3cncn3)O
CACTVS 3.385C[C@](O)([C@H](Cc1ccc(Cl)cc1)n2cncn2)c3ccccc3
ACDLabs 12.01C(C(C(C)(O)c1ccccc1)n2cncn2)c3ccc(cc3)Cl
CACTVS 3.385C[C](O)([CH](Cc1ccc(Cl)cc1)n2cncn2)c3ccccc3
OpenEye OEToolkits 2.0.6C[C@@](c1ccccc1)([C@H](Cc2ccc(cc2)Cl)n3cncn3)O
FormulaC18 H18 Cl N3 O
Name(2R,3S)-4-(4-chlorophenyl)-2-phenyl-3-(1H-1,2,4-triazol-1-yl)butan-2-ol
ChEMBL
DrugBank
ZINCZINC000027428844
PDB chain6a17 Chain A Residue 601 [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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PDB6a17 Structural insights into a key step of brassinosteroid biosynthesis and its inhibition.
Resolution2.301 Å
Binding residue
(original residue number in PDB)		Y112 L120 L126 V216 S307 A311 T315
Binding residue
(residue number reindexed from 1)		Y77 L85 L91 V181 S250 A254 T258
Annotation score1
Binding affinityMOAD: Ki=1.05uM
Enzymatic activity
Enzyme Commision number 1.14.14.178: steroid 22S-hydroxylase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding

View graph for
Molecular Function
External links
PDB RCSB:6a17, PDBe:6a17, PDBj:6a17
PDBsum6a17
PubMed31182839
UniProtO64989|C90B1_ARATH Steroid (22S)-hydroxylase (Gene Name=CYP90B1)

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