Structure of PDB 8wej Chain B Binding Site BS04

Receptor Information
>8wej Chain B (length=569) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNWAVNEGLSIFVILVWLGLNVFLFVWYYRVYDIPPKFFYTRKLLGSALA
LARAPAACLNFNCMLILLPVCRNLLSFLRGSSACCSTRVRRQLDRNLTFH
KMVAWMIALHSAIHTIAHLFNVEWCVNARVNNSDPYSVALSELGDRQNES
YLNFARKRIKNPEGGLYLAVTLLAGITGVVITLCLILIITSSTKTIRRSY
FEVFWYTHHLFVIFFIGLAIHGAERIVRGQTAESLAVHNITVCEQKISEW
GKIKECPIPQFAGNPPMTWKWIVGPMFLYLCERLVRFWRSQQKVVITKVV
THPFKTIELQMKKKGFKMEVGQYIFVKCPKVSKLEWHPFTLTSAPEEDFF
SIHIRIVGDWTEGLFNACGCDKQEFQDAWKLPKIAVDGPFGTASEDVFSY
EVVMLVGAGIGVTPFASILKSVWYKYCNNATNLKLKKIYFYWLCRDTHAF
EWFADLLQLLESQMQERNNAGFLSYNIYLTGWDESQANHFAVHHDEEKDV
ITGLKQKTLYGRPNWDNEFKTIASQHPNTRIGVFLCGPEALAETLSKQSI
SNSESGPRGVHFIFNKENF
Ligand information
Ligand IDFDA
InChIInChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyYPZRHBJKEMOYQH-UYBVJOGSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2NC3=C(NC(=O)NC3=O)N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
CACTVS 3.341Cc1cc2NC3=C(NC(=O)NC3=O)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C3C=2Nc1cc(c(cc1N(C=2NC(=O)N3)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
FormulaC27 H35 N9 O15 P2
NameDIHYDROFLAVINE-ADENINE DINUCLEOTIDE
ChEMBL
DrugBank
ZINCZINC000095099885
PDB chain8wej Chain B Residue 607 [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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PDB8wej Activation mechanism of phagocyte NADPH oxidase by cytosolic factors
Resolution2.79 Å
Binding residue
(original residue number in PDB)		F202 Y324 H338 P339 F340 T341 H354 I355 R356 G359 D360 W361 T362 I411 T414 F570
Binding residue
(residue number reindexed from 1)		F201 Y323 H337 P338 F339 T340 H353 I354 R355 G358 D359 W360 T361 I410 T413 F569
Annotation score4
Enzymatic activity
Enzyme Commision number 1.-.-.-
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0009055 electron transfer activity
GO:0016175 superoxide-generating NAD(P)H oxidase activity
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0046982 protein heterodimerization activity
GO:0050660 flavin adenine dinucleotide binding
GO:0050664 oxidoreductase activity, acting on NAD(P)H, oxygen as acceptor
Biological Process
GO:0006801 superoxide metabolic process
GO:0006952 defense response
GO:0006954 inflammatory response
GO:0007584 response to nutrient
GO:0009410 response to xenobiotic stimulus
GO:0032760 positive regulation of tumor necrosis factor production
GO:0034220 monoatomic ion transmembrane transport
GO:0042554 superoxide anion generation
GO:0045087 innate immune response
GO:0045730 respiratory burst
GO:0045766 positive regulation of angiogenesis
GO:0050665 hydrogen peroxide biosynthetic process
GO:0071276 cellular response to cadmium ion
GO:0071361 cellular response to ethanol
GO:0071456 cellular response to hypoxia
GO:0097411 hypoxia-inducible factor-1alpha signaling pathway
GO:1904044 response to aldosterone
GO:1904845 cellular response to L-glutamine
GO:1990776 response to angiotensin
Cellular Component
GO:0005635 nuclear envelope
GO:0005737 cytoplasm
GO:0005789 endoplasmic reticulum membrane
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0030425 dendrite
GO:0030670 phagocytic vesicle membrane
GO:0034702 monoatomic ion channel complex
GO:0035579 specific granule membrane
GO:0043020 NADPH oxidase complex
GO:0043025 neuronal cell body
GO:0045335 phagocytic vesicle
GO:0070821 tertiary granule membrane
GO:0097038 perinuclear endoplasmic reticulum

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8wej, PDBe:8wej, PDBj:8wej
PDBsum8wej
PubMed38355798
UniProtP04839|CY24B_HUMAN Cytochrome b-245 heavy chain (Gene Name=CYBB)

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