Structure of PDB 5oc0 Chain A Binding Site BS01

Receptor Information
>5oc0 Chain A (length=174) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENKYSRLQISIHWLVFLLVIAAYCAMEFRGFFPRSDRPLINMIHVSCGIS
ILVLMVVRLLLRLKYPTPPIIPKPKPMMTGLAHLGHLVIYLLFIALPVIG
LVMMYNRGNPWFAFGLTMPYASEANFERVDSLKSWHETLANLGYFVIGLH
AAAALAHHYFWKDNTLLRMMPRKR
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 chain5oc0 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5oc0 Scavenging of superoxide by a membrane-bound superoxide oxidase.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		Y5 H13 W14 F17 R59 R63 H87 I90 Y91 F94 H151 A155 R169 M170
Binding residue
(residue number reindexed from 1)		Y4 H12 W13 F16 R58 R62 H86 I89 Y90 F93 H150 A154 R168 M169
Annotation score1
Enzymatic activity
Enzyme Commision number 1.10.3.17: superoxide oxidase.
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0019430 removal of superoxide radicals
GO:0022904 respiratory electron transport chain
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:5oc0, PDBe:5oc0, PDBj:5oc0
PDBsum5oc0
PubMed29915379
UniProtP0ABE5|C561_ECOLI Superoxide oxidase CybB (Gene Name=cybB)

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