Structure of PDB 8u86 Chain A Binding Site BS02

Receptor Information
>8u86 Chain A (length=446) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRAYWHNHRSQLFCLATYAGLHVLLFGLAASAHRDLGASVMVAKGCGQCL
NFDCSFIAVLMLRRCLTWLRATWLAQVLPLDQNIQFHQLMGYVVVGLSLV
HTVAHTVNFVLQAQGSASPTGVALLLLLLLMFICSSSCIRRSGHFEVFYW
THLSYLLVWLLLIFHGPNFWKWLLVPGILFFLEKAIGLAVSRMAAVCIME
VNLLPSKVTHLLIKRPPFFHYRPGDYLYLNIPTIARYEWHPFTISSAPEQ
KDTIWLHIRSQGQWTNRLYESFKACNIKCYIDGPYGTPTRRIFASEHAVL
IGAGIGITPFASILQSIMYRHQKRKHTCPSCQHSWIEGVQDNMKLHKVDF
IWINRDQRSFEWFVSLLTKLEMDQAEEAQYGRFLELHMYMTSATQPGRPD
WSKVFQKVAAEKKGKVQVFFCGSPALAKVLKGHCEKFGFRFFQENF
Ligand information
Ligand IDHEB
InChIInChI=1S/C34H36N4O4.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;/h8,13-16H,2,7,9-12H2,1,3-6H3,(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-;
InChIKeyNEGHHAJBRZGUAY-RGGAHWMASA-L
SMILES
SoftwareSMILES
CACTVS 3.385CCC1=C(C)C2=NC1=Cc3n4[Fe][N]5C(=C2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C=C)c3C)C(=C6CCC(O)=O)C)C
CACTVS 3.385CCC1=C(C)C2=NC1=Cc3n4[Fe][N@@]5C(=C2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C=C)c3C)C(=C6CCC(O)=O)C)C
OpenEye OEToolkits 2.0.7CCC1=C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36[N]7=C(C=C8N6C(=C2)C(=C8CCC(=O)O)C)C(=C(C7=C5)C)CCC(=O)O)C=C)C)C
FormulaC34 H34 Fe N4 O4
NameHEME B/C;
HYBRID BETWEEN B AND C TYPE HEMES (PROTOPORPHYRIN IX CONTAINING FE)
ChEMBL
DrugBank
ZINC
PDB chain8u86 Chain A Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8u86 Structural Basis of Human NOX5 Activation
Resolution3.3 Å
Binding residue
(original residue number in PDB)		I238 M242 H268 G272 M335 F336 F352 H356 Y359 K388
Binding residue
(residue number reindexed from 1)		I57 M61 H87 G91 M131 F132 F148 H152 Y155 K184
Annotation score1
Enzymatic activity
Enzyme Commision number 1.6.3.-
Gene Ontology
Molecular Function
GO:0005509 calcium ion binding
GO:0015252 proton channel activity
GO:0016175 superoxide-generating NAD(P)H oxidase activity
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0050660 flavin adenine dinucleotide binding
GO:0050661 NADP binding
GO:0050664 oxidoreductase activity, acting on NAD(P)H, oxygen as acceptor
GO:0106292 superoxide-generating NADPH oxidase activity
Biological Process
GO:0001525 angiogenesis
GO:0001819 positive regulation of cytokine production
GO:0001935 endothelial cell proliferation
GO:0006915 apoptotic process
GO:0006952 defense response
GO:0034220 monoatomic ion transmembrane transport
GO:0042554 superoxide anion generation
GO:0043012 regulation of fusion of sperm to egg plasma membrane
GO:0061640 cytoskeleton-dependent cytokinesis
GO:1902600 proton transmembrane transport
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005886 plasma membrane
GO:0043020 NADPH oxidase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8u86, PDBe:8u86, PDBj:8u86
PDBsum8u86
PubMed
UniProtQ96PH1|NOX5_HUMAN NADPH oxidase 5 (Gene Name=NOX5)

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