Structure of PDB 3qqq Chain B Binding Site BS01

Receptor Information
>3qqq Chain B (length=149) Species: 3480 (Trema tomentosum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VFTEEQEALVVKSWAVMKKNSAELGLKFFLKIFEIAPSAKNLFSYLKPIP
LEQNPKLKPHAMTVFVMTCESAVQLRKAGKVTVRESNLKRLGAIHFKNGV
VNEHFEVTRFALLETIKEAVPEMWSPEMKNAWGEAYDQLVAAIKSEMKP
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 chain3qqq Chain B Residue 163 [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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PDB3qqq Crystal structures of Parasponia and Trema hemoglobins: differential heme coordination is linked to quaternary structure.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		L50 F51 Y53 H70 T73 R100 L101 H105 V110 H114 F115 T118 Y146 L149
Binding residue
(residue number reindexed from 1)		L42 F43 Y45 H60 T63 R90 L91 H95 V100 H104 F105 T108 Y136 L139
Annotation score4
Enzymatic activity
Enzyme Commision number 1.7.2.-
Gene Ontology
Molecular Function
GO:0019825 oxygen binding
GO:0020037 heme binding

View graph for
Molecular Function
External links
PDB RCSB:3qqq, PDBe:3qqq, PDBj:3qqq
PDBsum3qqq
PubMed21491905
UniProtP07803|HBL_TRETO Anaerobic nitrite reductase GLB1 (Gene Name=GLB1)

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