Structure of PDB 3o72 Chain D Binding Site BS01

Receptor Information
>3o72 Chain D (length=375) Species: 544404 (Escherichia coli O157:H7 str. TW14359) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VARNEKQPFYGEHQAGILTPQQAAMMLVAFDVLASDKADLERLFRLLTQR
FAFLTQGGAAPETPNPRLPPLDSGILGGYIAPDNLTITLSVGHSLFDERF
GLAPQMPKKLQKMTRFPNDSLDAALCHGDVLLQICANTQDTVIHALRDII
KHTPDLLSVRWKREGFISDHAARSKGKETPINLLGFKDGTANPDSQNDKL
MQKVVWVTADQQEPAWTIGGSYQAVRLIQFRVEFWDRTPLKEQQTIFGRD
KQTGAPLGMQHEHDVPDYASDPEGKGIALDSHIRLANPRTAESESSLMLR
RGYSYSLGVTNSGQLDMGLLFVCYQHDLEKGFLTVQKRLNGEALEEYVKP
IGGGYFFALPGVKDANDYLGSALLR
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 chain3o72 Chain D Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3o72 Crystal structure and biochemical features of EfeB/YcdB from Escherichia coli O157: ASP235 plays divergent roles in different enzyme-catalyzed processes
Resolution1.95 Å
Binding residue
(original residue number in PDB)		K234 G236 T237 A238 I275 F294 H329 A333 N334 R336 R347 F368 F379 Q383 L386
Binding residue
(residue number reindexed from 1)		K187 G189 T190 A191 I228 F247 H282 A286 N287 R289 R300 F321 F332 Q336 L339
Annotation score4
Enzymatic activity
Enzyme Commision number 1.11.1.-
4.98.1.1: protoporphyrin ferrochelatase.
Gene Ontology
Molecular Function
GO:0004325 ferrochelatase activity
GO:0004601 peroxidase activity
GO:0016829 lyase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0033212 iron import into cell
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005829 cytosol
GO:0042597 periplasmic space

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3o72, PDBe:3o72, PDBj:3o72
PDBsum3o72
PubMed21324904
UniProtQ8XAS4|EFEB_ECO57 Deferrochelatase (Gene Name=efeB)

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