Structure of PDB 4nk2 Chain A Binding Site BS01

Receptor Information
>4nk2 Chain A (length=164) Species: 481448 (Methylacidiphilum infernorum V4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AESGSICEARIDFVFPEVKFPSKKVYLAAGEELLRKLVEVHHENLMKSKI
HYLFPTSHEQLRSLVKRSADFVVEMCGGPPYYTLTRGEPKMRARHFSVTI
DEKAREIWLACYKHALKDVHFPLSVLEEFWQWIESFSIRMINRRTTLEPP
RRVPYSEIQDFFVS
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 chain4nk2 Chain A Residue 700 [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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PDB4nk2 Crystal structure of truncated haemoglobin from an extremely thermophilic and acidophilic bacterium.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		F83 R96 S97 F100 Y111 R115 M120 H124 I129 W137 W161 S166
Binding residue
(residue number reindexed from 1)		F54 R67 S68 F71 Y82 R86 M91 H95 I100 W108 W132 S137
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0019825 oxygen binding
GO:0020037 heme binding
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:4nk2, PDBe:4nk2, PDBj:4nk2
PDBsum4nk2
PubMed24733432
UniProtB3DVC3

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