Structure of PDB 2wy4 Chain A Binding Site BS01

Receptor Information
>2wy4 Chain A (length=139) Species: 197 (Campylobacter jejuni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKEQIQIIKDCVPILQKNGEDLTNEFYKIMFNDYPEVKPMFNMEKQISGE
QPKALAMAILMAAKNIENLENMRSFVDKVAITHVNLGVKEEHYPIVGACL
LKAIKNLLNPDEATLKAWEVAYGKIAKFYIDIEKKLYDK
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 chain2wy4 Chain A Residue 150 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2wy4 The Single-Domain Globin from the Pathogenic Bacterium Campylobacter Jejuni: Novel D-Helix Conformation, Proximal Hydrogen Bonding that Influences Ligand Binding, and Peroxidase-Like Redox Properties.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		M41 F42 N43 Q52 L56 A59 V80 T83 H84 L87 V89 H93 Y94 V97 Y130
Binding residue
(residue number reindexed from 1)		M40 F41 N42 Q51 L55 A58 V79 T82 H83 L86 V88 H92 Y93 V96 Y129
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005344 oxygen carrier activity
GO:0008941 nitric oxide dioxygenase NAD(P)H activity
GO:0019825 oxygen binding
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0071949 FAD binding
Biological Process
GO:0015671 oxygen transport
GO:0046210 nitric oxide catabolic process
GO:0071500 cellular response to nitrosative stress

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2wy4, PDBe:2wy4, PDBj:2wy4
PDBsum2wy4
PubMed20164176
UniProtQ0P842

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