Structure of PDB 4neh Chain A Binding Site BS01

Receptor Information
>4neh Chain A (length=1084) 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
PSCVEDSVTPITLRLNFTLVGKPLLAFRNLRPMLAADAQRYFTASLPFEK
NCGADHICQDNLGISFSFPGLKSLLVGSNLELNAEVMVWNDGEDSYGTTI
TFSHPAGLSYRYVAEGQKQGQLRSLHLTCDSAPVGSQGTWSTSCRINHLI
FRGGAQITFLATFDVSPKAVLGDRLLLTANVSSESNTPRTSKTTFQLELP
VKYAVYTVVSSHEQFTKYLCFSESEEKESHVAMHRYQVNNLGQRDLPVSI
NFWVPVELNQEAVWMDVEVSHPQNPSLRCSSEKIAPPASDFLAHIQKNPV
LDCSIAGCLRFRCDVPSFSVQEELDFTLKGNLSFGWVRQILQKKVSVVSV
AEITFDTSVYSQLPGQEAFMRAQTTTVLEKYKPG
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain4neh Chain A Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4neh An internal ligand-bound, metastable state of a leukocyte integrin, alpha X beta 2.
Resolution2.7505 Å
Binding residue
(original residue number in PDB)		D574 T576 D578 L580 D582
Binding residue
(residue number reindexed from 1)		D574 T576 D578 L580 D582
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4neh, PDBe:4neh, PDBj:4neh
PDBsum4neh
PubMed24385486
UniProtP20702|ITAX_HUMAN Integrin alpha-X (Gene Name=ITGAX)

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