Structure of PDB 3v4v Chain C Binding Site BS04

Receptor Information
>3v4v Chain C (length=580) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YNVDTESALLYQGPHNTLFGYSVVLHSHGANRWLLVGAPTANWLANASVI
NPGAIYRCRIGKNPGQTCEQLQLGSPNGEPCGKTCLEERDNQWLGVTLSR
QPGENGSIVTCGHRWKNIFYIKNENKLPTGGCYGVPPDLRTELSKRIAPC
YQDYVKKFGENFASCQAGISSFYTKDLIVMGAPGSSYWTGSLFVYNITTN
KYKAFLDKQNQVKFGSYLGYSVGAGHFRSQHTTEVVGGAPQHEQIGKAYI
FSIDEKELNILHEMKGKKLGSYFGASVCAVDLNADGFSDLLVGAPMQSTI
REEGRVFVYINSGSGAVMNAMETNLVGSDKYAARFGESIVNLGDIDNDGF
EDVAIGAPQEDDLQGAIYIYNGRADGISSTFSQRIEGLQISKSLSMFGQS
ISGQIDADNNGYVDVAVGAFRSDSAVLLRTRPVVIVDASLSHPESVNRTK
FDCVENGWPSVCIDLTLCFSYKGKEVPGYIVLFYNMSLDVNRKAESPPRF
YFSSNGTSDVITGSIQVSSREANCRTHQAFMRKDVRDILTPIQIEAAYHL
GPHEEFPPLQPILQQKKEKDIMKKTINFAR
Ligand information
Ligand ID0DU
InChIInChI=1S/C24H19Cl2F3N2O4/c1-12-10-15(24(27,28)29)19(22(33)31(12)2)14-8-6-13(7-9-14)11-18(23(34)35)30-21(32)20-16(25)4-3-5-17(20)26/h3-10,18H,11H2,1-2H3,(H,30,32)(H,34,35)/t18-/m0/s1
InChIKeyIBAZQIKVHCLTHH-SFHVURJKSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C3C(c1ccc(cc1)CC(C(=O)O)NC(=O)c2c(Cl)cccc2Cl)=C(C=C(N3C)C)C(F)(F)F
CACTVS 3.370CN1C(=CC(=C(C1=O)c2ccc(C[CH](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)C(F)(F)F)C
OpenEye OEToolkits 1.7.6CC1=CC(=C(C(=O)N1C)c2ccc(cc2)CC(C(=O)O)NC(=O)c3c(cccc3Cl)Cl)C(F)(F)F
OpenEye OEToolkits 1.7.6CC1=CC(=C(C(=O)N1C)c2ccc(cc2)C[C@@H](C(=O)O)NC(=O)c3c(cccc3Cl)Cl)C(F)(F)F
CACTVS 3.370CN1C(=CC(=C(C1=O)c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(O)=O)cc2)C(F)(F)F)C
FormulaC24 H19 Cl2 F3 N2 O4
NameN-(2,6-dichlorobenzoyl)-4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-L-phenylalanine
ChEMBLCHEMBL2332742
DrugBank
ZINCZINC000043171115
PDB chain3v4v Chain D Residue 4000 [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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PDB3v4v Structural specializations of a4b7, an Integrin that Mediates Rolling Adhesion
Resolution3.1 Å
Binding residue
(original residue number in PDB)		Y187 F214
Binding residue
(residue number reindexed from 1)		Y187 F214
Annotation score1
Binding affinityBindingDB: IC50=32nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Cellular Component
GO:0008305 integrin complex

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Biological Process
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Cellular Component
External links
PDB RCSB:3v4v, PDBe:3v4v, PDBj:3v4v
PDBsum3v4v
PubMed22232704
UniProtP13612|ITA4_HUMAN Integrin alpha-4 (Gene Name=ITGA4)

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