Structure of PDB 4irz Chain A Binding Site BS04

Receptor Information

>4irz Chain A (length=592) Species: 9986 (Oryctolagus cuniculus)

YNVDTESALLYQGPHNTLFGYSVVLHSHGANRWLLVGAPTANWLANASVI
NPGAIYRCRIGKNPGQTCEQLQLGSPNGEPCGKTCLEERDNQWLGVTLSR
QPGENGSIVTCGHRWKNIFYIKNENKLPTGGCYGVPPDLRTELSKRIAPC
YQDYVKKFGENFASCQAGISSFYTKDLIVMGAPGSSYWTGSLFVYNITTN
KYKAFLDKQNQVKFGSYLGYSVGAGHFRSQHTTEVVGGAPQHEQIGKAYI
FSIDEKELNILHEMKGKKLGSYFGASVCAVDLNADGFSDLLVGAPMQSTI
REEGRVFVYINSGSGAVMNAMETNLVGSDKYAARFGESIVNLGDIDNDGF
EDVAIGAPQEDDLQGAIYIYNGRADGISSTFSQRIEGLQISKSLSMFGQS
ISGQIDADNNGYVDVAVGAFRSDSAVLLRTRPVVIVDASLSHPESVNRTK
FDCVENGWPSVCIDLTLCFSYKGKEVPGYIVLFYNMSLDVNRKAESPPRF
YFSSNGTSDVITGSIQVSSREANCRTHQAFMRKDVRDILTPIQIEAAYHL
GPHVISKASTEEFPPLQPILQQKKEKDIMKKTINFARTGGLE

Ligand information

• Ligand ID: NDS
• InChI: InChI=1S/C7H17NO3S/c1-4-8(2,3)6-5-7-12(9,10)11/h4-7H2,1-3H3
• InChIKey: NNCRHRDBFDCWPA-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: CC[N+](C)(C)CCC[S]([O-])(=O)=O
  OpenEye OEToolkits 1.5.0: CC[N+](C)(C)CCCS(=O)(=O)[O-]
  ACDLabs 10.04: [O-]S(=O)(=O)CCC[N+](C)(CC)C
• Formula: C7 H17 N O3 S
• Name: ETHYL DIMETHYL AMMONIO PROPANE SULFONATE
• ChEMBL: CHEMBL1234674
• DrugBank: DB02618
• PDB chain: 4irz Chain A Residue 612

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4irz How natalizumab binds and antagonizes alpha 4 integrins.
• Resolution: 2.84 Å
• Binding residue (original residue number in PDB): Y21 T97 Y220
• Binding residue (residue number reindexed from 1): Y21 T97 Y220
• Annotation score: 1

Gene Ontology

Biological Process

• GO:0007155 cell adhesion

Cellular Component

• GO:0008305 integrin complex

External links

• PDB: RCSB:4irz, PDBe:4irz, PDBj:4irz
• PDBsum: 4irz
• PubMed: 24047894
• UniProt: G1TY34