Structure of PDB 4nen Chain A Binding Site BS01

Receptor Information
>4nen Chain A (length=1063) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FNLDTEELTAFRVDSAGFGDSVVQYANSWVVVGAPQKITAADQTGGLYQC
GYSTGACEPIGLQVPPEAVNMSLGLSLASTTSPSQLLACGPTVHHECGRN
MYLTGLCFLLGPTQLTQRLPVSRQECPRQEQDIVFLIDGSGSISSRNFAT
MMNFVRAVISQFQRPSTQFSLMQFSNKFQTHFTFEEFRRSSNPLSLLASV
HQLQGFTYTATAIQNVVHRLFHASYGARRDAAKILIVITDGKKEGDSLDY
KDVIPMADAAGIIRYAIGVGLAFQNRNSWKELNDIASKPSQEHIFKVEDF
DALKDIQNQLKEKIFAIEGTETTSSSSFELEMAQEGFSAVFTPDGPVLGA
VGSFTWSGGAFLYPPNMDPTFINMSQENVDMRDSYLGYSTELALWKGVQS
LVLGAPRYQHTGKAVIFTQVSRQWRMKAEVTGTQIGSYFGASLCSVDVDS
DGSTDLVLIGAPHYYEQTRGGQVSVCPLPRGWRRWWCDAVLYGEQGHPWG
RFGAALTVLGDVNGDKLTDVVIGAPGEEENRGAVYLFHGVLGPSISPSHS
QRIAGSQLSSRLQYFGQALSGGQDLTQDGLVDLAVGARGQVLLLRTRPVL
WVGVSMQFIPAEIPRSAFECREQVVSEQTLVQSNICLYIDKRSKNLLGSR
DLQSSVTLDLALDPGRLSPRATFQETKTRSLSRVRVLGLKAHCENFNLLL
PSCVEDSVTPITLRLNFTLVGKPLLAFRNLRPMLAADAQRYFTASLPFED
NLGISFSFPGLKSLLVGSNLELNAEVMVWNDGEDSYGTTITFSHPAGLSY
RYVALHLTCDSAPVGSQGTWSTSCRINHLIFRGGAQITFLATFDVSPKAV
LGDRLLLTANVSSESNTPRTSKTTFQLELPVKYAVYTVVSSHEQFTKYLC
FSESEEKESHVAMHRYQVNNLGQRDLPVSINFWVPVELNQEAVWMDVEVS
HPQNPSLRCSSEKIAPPASDFLAHIQKNPVLDCSIAGCLRFRCDVPSFSV
QEELDFTLKGNLSFGWVRQILQKKVSVVSVAEITFDTSVYSQLPGQEAFM
RAQTTTVLEKYKP
Ligand information
Ligand IDMAN
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1
InChIKeyWQZGKKKJIJFFOK-PQMKYFCFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.341OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O
ACDLabs 10.04OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namealpha-D-mannopyranose;
alpha-D-mannose;
D-mannose;
mannose
ChEMBLCHEMBL365590
DrugBank
ZINCZINC000003860903
PDB chain4nen Chain E Residue 6 [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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PDB4nen An internal ligand-bound, metastable state of a leukocyte integrin, alpha X beta 2.
Resolution2.9012 Å
Binding residue
(original residue number in PDB)		S326 E329
Binding residue
(residue number reindexed from 1)		S326 E329
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005178 integrin binding
GO:0005515 protein binding
GO:0030971 receptor tyrosine kinase binding
GO:0038023 signaling receptor activity
GO:0046872 metal ion binding
Biological Process
GO:0007155 cell adhesion
GO:0007160 cell-matrix adhesion
GO:0007229 integrin-mediated signaling pathway
GO:0008284 positive regulation of cell population proliferation
GO:0009887 animal organ morphogenesis
GO:0010628 positive regulation of gene expression
GO:0030335 positive regulation of cell migration
GO:0031643 positive regulation of myelination
GO:0033627 cell adhesion mediated by integrin
GO:0034113 heterotypic cell-cell adhesion
GO:0045766 positive regulation of angiogenesis
GO:0051607 defense response to virus
GO:0098609 cell-cell adhesion
GO:1905956 positive regulation of endothelial tube morphogenesis
Cellular Component
GO:0005886 plasma membrane
GO:0008305 integrin complex
GO:0009897 external side of plasma membrane
GO:0009986 cell surface
GO:0016020 membrane
GO:0030667 secretory granule membrane
GO:0034689 integrin alphaX-beta2 complex
GO:0070821 tertiary granule membrane
GO:0101003 ficolin-1-rich granule membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4nen, PDBe:4nen, PDBj:4nen
PDBsum4nen
PubMed24385486
UniProtP20702|ITAX_HUMAN Integrin alpha-X (Gene Name=ITGAX)

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