Structure of PDB 3gqr Chain B Binding Site BS01
Receptor Information
>3gqr Chain B (length=145) Species:
9685
(Felis catus) [
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FLTAEEKGLVNGLWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSSA
DAIMSNAKVKAHGKKVLNSFSDGLKNIDDLKGAFAKLSELHCDKLHVDPE
NFRLLGNVLVCVLAHHFGHDFNPQVQAAFQKVVAGVANALAHKYH
Ligand information
Ligand ID
HEM
InChI
InChI=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-;
InChIKey
KABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
Cc1c2n3c(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 3.385
CC1=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 12.01
C=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
Formula
C34 H32 Fe N4 O4
Name
PROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBank
DB18267
ZINC
PDB chain
3gqr Chain B Residue 148 [
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Receptor-Ligand Complex Structure
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PDB
3gqr
Crystallization of sheep (Ovis aries) and goat (Capra hircus) haemoglobins under unbuffered low-salt conditions
Resolution
2.4 Å
Binding residue
(original residue number in PDB)
T38 F41 F42 H63 K66 V67 L88 H92 L96 N102 F103 L106 L141
Binding residue
(residue number reindexed from 1)
T37 F40 F41 H62 K65 V66 L87 H91 L95 N101 F102 L105 L140
Annotation score
4
Enzymatic activity
Enzyme Commision number
?
Gene Ontology
Molecular Function
GO:0004601
peroxidase activity
GO:0005344
oxygen carrier activity
GO:0019825
oxygen binding
GO:0020037
heme binding
GO:0031720
haptoglobin binding
GO:0031721
hemoglobin alpha binding
GO:0043177
organic acid binding
GO:0046872
metal ion binding
Biological Process
GO:0015671
oxygen transport
GO:0042744
hydrogen peroxide catabolic process
GO:0098869
cellular oxidant detoxification
Cellular Component
GO:0005833
hemoglobin complex
GO:0031838
haptoglobin-hemoglobin complex
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:3gqr
,
PDBe:3gqr
,
PDBj:3gqr
PDBsum
3gqr
PubMed
UniProt
P07412
|HBB_FELCA Hemoglobin subunit beta-A/B (Gene Name=HBB)
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