Structure of PDB 5oc0 Chain A Binding Site BS02

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 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5oc0 Scavenging of superoxide by a membrane-bound superoxide oxidase.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		Y24 M27 H45 V46 G49 I52 L97 P98 G101 L102 M105 R108 W112 K134 H137 A141
Binding residue
(residue number reindexed from 1)		Y23 M26 H44 V45 G48 I51 L96 P97 G100 L101 M104 R107 W111 K133 H136 A140
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5oc0, PDBe:5oc0, PDBj:5oc0
PDBsum5oc0
PubMed29915379
UniProtP0ABE5|C561_ECOLI Superoxide oxidase CybB (Gene Name=cybB)

[Back to BioLiP]