Structure of PDB 4kxf Chain F Binding Site BS01

Receptor Information
>4kxf Chain F (length=899) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEDLNVLAQNLKDLYNSPAFLNFYPLGEDIDIIFNLEKTFTEPIMWKKDH
RHHRVEQLTLGSLLEALKSPCLIEGESGKGKSTLLQRIAMLWASGGCRAL
KGFRLVFFIHLRSARGGLFETLYDQLLNIPDFISKPTFKALLLKLHKEVL
FLLDGYNEFHPQNCPEIEALIKENHRFKNMVIVTTTTECLRHIRHVGALT
AEVGDMTEDSAKDLIEAVLVPDQVERLWAQIQESRCLRNLMKTPLFVVIT
CAIQMGRQEFQAHTQTMLFQTFYDLLIQKNSHRYRGGASGDFARSLDYCG
DLALEGVFAHKFDFEPEHGSSMNEDVLVTIGLLCKYTAQRLKPTYKFFHK
SFQEYTAGRRLSSLLTSKEPEEVSKGNSYLNKMVSISDITSLYGNLLLYT
CGSSTEATRAVMRHLAMVYQHGSLQGLSVTESIQSLRNTTEQDVLKAINV
NSFVECGINLFSESMSKSDLSQEFEAFFQGKSLYINSENIPDYLFDFFEY
LPNCASALDFVKLDFYERATPPRAVSLFFNWKQEFKTLEVTLRDINKLNK
QDIKYLGKIFSSATNLRLHIKRCAAMAGRLSSVLRTCKNMHTLMVEASPL
TTDDEQYITSVTGLQNLSIHRLHTQQLPGGLIDSLGNLKNLERLILDDIR
MNEEDAKNLAEGLRSLKKMRLLHLTHLSDIGEGMDYIVKSLSEESCDLQE
MKLVACCLTANSVKVLAQNLHNLIKLSILDISENYLEKDGNEALQELIGR
LGVLGELTTLMLPWCWDVHTSLPKLLKQLEGTPGLAKLGLKNWRLRDEEI
KSLGEFLEMNPLRDLQQLDLAGHCVSSDGWLYFMNVFENLKQLVFFDFST
EEFLPDAALVRKLSQVLSKLTLLQEVKLTGWEFDDYDISAIKGTFKLVT
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain4kxf Chain F Residue 1101 [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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PDB4kxf Crystal structure of NLRC4 reveals its autoinhibition mechanism
Resolution3.2 Å
Binding residue
(original residue number in PDB)		P119 F128 F134 T135 G172 K173 G174 K175 S176 T177 P338 L339 H443
Binding residue
(residue number reindexed from 1)		P25 F34 F40 T41 G78 K79 G80 K81 S82 T83 P244 L245 H349
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
Biological Process
GO:0002218 activation of innate immune response
GO:0006915 apoptotic process
GO:0006952 defense response
GO:0006954 inflammatory response
GO:0016045 detection of bacterium
GO:0032731 positive regulation of interleukin-1 beta production
GO:0042742 defense response to bacterium
GO:0042981 regulation of apoptotic process
GO:0045087 innate immune response
GO:0051260 protein homooligomerization
GO:0070269 pyroptotic inflammatory response
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0061702 canonical inflammasome complex
GO:0072557 IPAF inflammasome complex

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4kxf, PDBe:4kxf, PDBj:4kxf
PDBsum4kxf
PubMed23765277
UniProtQ3UP24|NLRC4_MOUSE NLR family CARD domain-containing protein 4 (Gene Name=Nlrc4)

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