Structure of PDB 3qqr Chain B Binding Site BS01

Receptor Information
>3qqr Chain B (length=148) Species: 3476 (Parasponia andersonii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VFTEEQEALVVKAWAVMKKNSAELGLQFFLKIFEIAPSAKNLFSYLKSVL
EQNPKLKPHATTVFVMTCESAVQLRKAGKVTVKESDLKRIGAIHFKTGVV
NEHFEVTRFALLETIKEAVPEMWSPEMKNAWGVAYDQLVAAIKFEMKP
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 chain3qqr 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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PDB3qqr Crystal structures of Parasponia and Trema hemoglobins: differential heme coordination is linked to quaternary structure.
Resolution2.16 Å
Binding residue
(original residue number in PDB)		L50 F51 Y53 H70 R100 I101 I104 H105 T108 V110 H114 F115 T118 Y146 L149 I153
Binding residue
(residue number reindexed from 1)		L42 F43 Y45 H59 R89 I90 I93 H94 T97 V99 H103 F104 T107 Y135 L138 I142
Annotation score4
Enzymatic activity
Enzyme Commision number 1.7.2.-
Gene Ontology
Molecular Function
GO:0005344 oxygen carrier activity
GO:0016491 oxidoreductase activity
GO:0019825 oxygen binding
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0009399 nitrogen fixation
GO:0015671 oxygen transport
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3qqr, PDBe:3qqr, PDBj:3qqr
PDBsum3qqr
PubMed21491905
UniProtP68168|HBPL_PARAD Anaerobic nitrite reductase (Gene Name=HB)

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