Structure of PDB 4max Chain A Binding Site BS01

Receptor Information

>4max Chain A (length=123) Species: 32049 (Picosynechococcus sp. PCC 7002)

ASLYEKLGGAAAVDLAVEKFYGKVLADERVNRFFVNTDMAKQKQHQKDFM
TYAFGGTDRFPGRSMRAAHQDLVENAGLTDVHFDAIAENLVLTLQELNVS
QDLIDEVVTIVGSVQHRNDVLNR

Ligand information

• Ligand ID: HEB
• InChI: InChI=1S/C34H36N4O4.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;/h8,13-16H,2,7,9-12H2,1,3-6H3,(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-;
• InChIKey: NEGHHAJBRZGUAY-RGGAHWMASA-L
• SMILES:
  CACTVS 3.385: CCC1=C(C)C2=NC1=Cc3n4[Fe][N]5C(=C2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C=C)c3C)C(=C6CCC(O)=O)C)C
  CACTVS 3.385: CCC1=C(C)C2=NC1=Cc3n4[Fe][N@@]5C(=C2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C=C)c3C)C(=C6CCC(O)=O)C)C
  OpenEye OEToolkits 2.0.7: CCC1=C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36[N]7=C(C=C8N6C(=C2)C(=C8CCC(=O)O)C)C(=C(C7=C5)C)CCC(=O)O)C=C)C)C
• Formula: C34 H34 Fe N4 O4
• Name: HEME B/C;
  HYBRID BETWEEN B AND C TYPE HEMES (PROTOPORPHYRIN IX CONTAINING FE)
• PDB chain: 4max Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4max The 2/2 hemoglobin from the cyanobacterium Synechococcus sp. PCC 7002 with covalently attached heme: Comparison of X-ray and NMR structures.
• Resolution: 1.444 Å
• Binding residue (original residue number in PDB): F34 F35 K42 H46 F50 Y53 F61 M66 H70 L73 L79 H117
• Binding residue (residue number reindexed from 1): F33 F34 K41 H45 F49 Y52 F60 M65 H69 L72 L78 H116
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0005344 oxygen carrier activity
• GO:0019825 oxygen binding
• GO:0020037 heme binding
• GO:0046872 metal ion binding

Biological Process

• GO:0015671 oxygen transport

External links

• PDB: RCSB:4max, PDBe:4max, PDBj:4max
• PDBsum: 4max
• PubMed: 23999883
• UniProt: Q8RT58