Structure of PDB 6ied Chain A Binding Site BS01

Receptor Information
>6ied Chain A (length=309) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMLEDPMNKALKALGVLTTFVMLIVLIGGALVTKTGSGQGCGRQWPLCHG
RFFPELNPASIIEWSHRFASGISIILVLSLAFWSWRKITPIFRETTFLAI
MSIIFLFLQALLGALAVVFGSNALIMALHFGISLISFASVLILTLLIFEA
DKSVRTLVKPLQIGKKMQFHMIGILIYSYIVVYTGAYVRHTESSLACPNV
PLCSPLNNGLPTQFHEWVQMGHRAAALLLFVWIIVAAVHAITSYKDQKQI
FWGWISCLIFITLQALSGIMIVYSELALGFALAHSFFIACLFGVLCYFLL
LIARFRYES
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 chain6ied 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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PDB6ied Crystal structure of heme A synthase fromBacillus subtilis.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		R37 F124 V176 G179 A180 R183 S188 H216 R217 A220 I255 Q258 A259 G262 L270 H278
Binding residue
(residue number reindexed from 1)		R43 F130 V182 G185 A186 R189 S194 H222 R223 A226 I261 Q264 A265 G268 L276 H284
Annotation score2
Enzymatic activity
Enzyme Commision number 1.17.99.9: heme a synthase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0016653 oxidoreductase activity, acting on NAD(P)H, heme protein as acceptor
GO:0046872 metal ion binding
Biological Process
GO:0006783 heme biosynthetic process
GO:0006784 heme A biosynthetic process
Cellular Component
GO:0005886 plasma membrane
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:6ied, PDBe:6ied, PDBj:6ied
PDBsum6ied
PubMed30397130
UniProtP12946|CTAA_BACSU Heme A synthase (Gene Name=ctaA)

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