Structure of PDB 6a15 Chain A Binding Site BS02

Receptor Information
>6a15 Chain A (length=439) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRFNLPPGKSGLGETIGYLKPYTATTLGDFMQQHVSKYGKIYRSNLFGEP
TIVSADAGLNRFILQNEGRLFECSYPRSIGGILGKWSMLVLVGDMHRDMR
SISLNFLSHARLRTILLKDVERHTLFVLDSWQQNSIFSAQDEAKKFTFNL
MAKHIMSMDPGEEETEQLKKEYVTFMKGVVSAPLNLPGTAYHKALQSRAT
ILKFIERKMEERKLDIKERKTDDDLLGWVLKHSNLSTEQILDLILSLLFA
GHETSSVAIALAIFFLQACPKAVEELREEHLEIARAKKELGESELNWDDY
KKMDFTQCVINETLRLGNVVRFLHRKALKDVRYKGYDIPSGWKVLPVISA
VHLDNSRYDQPNLFNPWRWQQQNNYMPFGGGPRLCAGSELAKLEMAVFIH
HLVLKFNWELAEDDKPFAFPFVDFPNGLLIRVSRILHHH
Ligand information
Ligand IDCLR
InChIInChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyHVYWMOMLDIMFJA-DPAQBDIFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
CACTVS 3.341CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ACDLabs 10.04OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
OpenEye OEToolkits 1.5.0CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
CACTVS 3.341CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
FormulaC27 H46 O
NameCHOLESTEROL
ChEMBLCHEMBL112570
DrugBankDB04540
ZINCZINC000003875383
PDB chain6a15 Chain A Residue 602 [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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PDB6a15 Structural insights into a key step of brassinosteroid biosynthesis and its inhibition.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		Y112 S307 F310 F383 H385
Binding residue
(residue number reindexed from 1)		Y75 S246 F249 F322 H324
Annotation score5
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:6a15, PDBe:6a15, PDBj:6a15
PDBsum6a15
PubMed31182839
UniProtO64989|C90B1_ARATH Steroid (22S)-hydroxylase (Gene Name=CYP90B1)

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