Structure of PDB 6a17 Chain A Binding Site BS02

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 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 chain6a17 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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PDB6a17 Structural insights into a key step of brassinosteroid biosynthesis and its inhibition.
Resolution2.301 Å
Binding residue
(original residue number in PDB)		Y112 M125 H133 R137 G312 T315 V381 L384 R386 P454 F455 R460 C462 A468
Binding residue
(residue number reindexed from 1)		Y77 M90 H98 R102 G255 T258 V324 L327 R329 P385 F386 R391 C393 A399
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:6a17, PDBe:6a17, PDBj:6a17
PDBsum6a17
PubMed31182839
UniProtO64989|C90B1_ARATH Steroid (22S)-hydroxylase (Gene Name=CYP90B1)

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