Structure of PDB 3a5b Chain A Binding Site BS01

Receptor Information
>3a5b Chain A (length=152) Species: 28383 (Tokunagayusurika akamusi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AFVGLSDSEEKLVRDAWAPIHGDLQGTANTVFYNYLKKYPSNQDKFETLK
GHPLDEVKDTANFKLIAGRIFTIFDNCVKNVGNDKGFQKVIADMSGPHVA
RPITHGSYNDLRGVIYDSMHLDSTHGAAWNKMMDNFFYVFYECLDGRCSQ
FS
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 chain3a5b Chain A Residue 153 [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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PDB3a5b pH-dependent structural changes in haemoglobin component V from the midge larva Propsilocerus akamusi (Orthocladiinae, Diptera)
Resolution1.81 Å
Binding residue
(original residue number in PDB)		N42 F46 R69 I70 I73 F74 M94 H98 R101 I103 Y108
Binding residue
(residue number reindexed from 1)		N42 F46 R69 I70 I73 F74 M94 H98 R101 I103 Y108
Annotation score4
Enzymatic activity
Enzyme Commision number ?
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3a5b, PDBe:3a5b, PDBj:3a5b
PDBsum3a5b
PubMed20179337
UniProtQ7M422

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