Structure of PDB 3pt7 Chain B Binding Site BS01

Receptor Information
>3pt7 Chain B (length=152) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSGLTGPQKAALKSSWSRFMNNAVTNGTNFYMDLFKAYPDTLTPFKSLFQ
NVSFNQMTNHPTMKAQSLVFCNGMSSFVDNLDDHEVLVVLLQKMAKLHFN
RGIRIKELRDGYGVLLRYLEDHCHVEGSTKNAWEDFIAYICRVQGDFMKE
RL
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 chain3pt7 Chain B Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3pt7 New Crystallographic Structure of HbII-III-Oxy and CN forms from Lucina pectinata.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		T41 P44 F45 L48 Q66 V69 F70 M74 M94 L97 H98 R101 I103 L108 G111 Y112
Binding residue
(residue number reindexed from 1)		T41 P44 F45 L48 Q66 V69 F70 M74 M94 L97 H98 R101 I103 L108 G111 Y112
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:0001666 response to hypoxia
GO:0015671 oxygen transport
Cellular Component
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:3pt7, PDBe:3pt7, PDBj:3pt7
PDBsum3pt7
PubMed
UniProtP41262|GLB3_PHAPT Hemoglobin-3

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