Structure of PDB 6a16 Chain A Binding Site BS01

Receptor Information
>6a16 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]
RFNLPPGKSGWPFLGETIGYLKPYTATTLGDFMQQHVSKYGKIYRSNLFG
EPTIVSADAGLNRFILQNEGRLFECSYPRSIGGILGKWSMLVLVGDMHRD
MRSISLNFLSHARLRTILLKDVERHTLFVLDSWQQNSIFSAQDEAKKFTF
NLMAKHIMSMDPGEEETEQLKKEYVTFMKGVVSAPLNLPGTAYHKALQSR
ATILKFIERKMEERKLDIKEEDQTDDDLLGWVLKHSNLSTEQILDLILSL
LFAGHETSSVAIALAIFFLQACPKAVEELREEHLEIARAKKELGESELNW
DDYKKMDFTQCVINETLRLGNVVRFLHRKALKDVRYKGYDIPSGWKVLPV
ISAVHLDNSRYDQPNLFNPWRWQQGNNYMPFGGGPRLCAGSELAKLEMAV
FIHHLVLKFNWELAEDDKPFAFPFVDFPNGLLIRVSRIL
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 chain6a16 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6a16 Structural insights into a key step of brassinosteroid biosynthesis and its inhibition.
Resolution1.998 Å
Binding residue
(original residue number in PDB)		H133 R137 M188 G312 T315 R386 F455 R460 C462 G464
Binding residue
(residue number reindexed from 1)		H98 R102 M153 G254 T257 R328 F381 R386 C388 G390
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:0010012 steroid 22-alpha hydroxylase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0080132 fatty acid 2-hydroxylase activity
Biological Process
GO:0008202 steroid metabolic process
GO:0009741 response to brassinosteroid
GO:0009753 response to jasmonic acid
GO:0009826 unidimensional cell growth
GO:0009867 jasmonic acid mediated signaling pathway
GO:0010358 leaf shaping
GO:0016132 brassinosteroid biosynthetic process
GO:0048366 leaf development
GO:1901615 organic hydroxy compound metabolic process
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6a16, PDBe:6a16, PDBj:6a16
PDBsum6a16
PubMed31182839
UniProtO64989|C90B1_ARATH Steroid (22S)-hydroxylase (Gene Name=CYP90B1)

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