Structure of PDB 6a15 Chain A Binding Site BS01

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 IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain6a15 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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PDB6a15 Structural insights into a key step of brassinosteroid biosynthesis and its inhibition.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		Y112 H133 R137 M188 T315 R386 F455 R460 C462 G464 A468
Binding residue
(residue number reindexed from 1)		Y75 H96 R100 M151 T254 R325 F378 R383 C385 G387 A391
Annotation score1
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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