Structure of PDB 2ica Chain A Binding Site BS01

Receptor Information
>2ica Chain A (length=179) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNVDLVFLFDGSMSLQPDEFQKILDFMKDVMKKLSNTSYQFAAVQFSTSY
KTEFDFSDYVKRKDPDALLKHVKHMLLLTNTFGAINYVATEVFREELGAR
PDATKVLIIITDGEATDSGNIDAAKDIIRYIIGIGKHFQTKESQETLHKF
ASKPASEFVKILDTFEKLKDLFTELQKKI
Ligand information
Ligand ID2IC
InChIInChI=1S/C26H20Cl2N4O4S/c1-30-25(36)32(20-8-18(27)7-19(28)9-20)24(35)26(30)14-31(11-21-6-17(13-37-21)23(33)34)12-22(26)16-4-2-15(10-29)3-5-16/h2-9,13,22H,11-12,14H2,1H3,(H,33,34)/t22-,26+/m0/s1
InChIKeyNXNKJLOEGWSJGI-BKMJKUGQSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)c1cc(sc1)CN5CC3(C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)N3C)C(c4ccc(C#N)cc4)C5
OpenEye OEToolkits 1.5.0CN1C(=O)N(C(=O)C12CN(CC2c3ccc(cc3)C#N)Cc4cc(cs4)C(=O)O)c5cc(cc(c5)Cl)Cl
OpenEye OEToolkits 1.5.0CN1C(=O)N(C(=O)[C@]12C[N@](C[C@H]2c3ccc(cc3)C#N)Cc4cc(cs4)C(=O)O)c5cc(cc(c5)Cl)Cl
CACTVS 3.341CN1C(=O)N(C(=O)[C]12CN(C[CH]2c3ccc(cc3)C#N)Cc4scc(c4)C(O)=O)c5cc(Cl)cc(Cl)c5
CACTVS 3.341CN1C(=O)N(C(=O)[C@]12CN(C[C@H]2c3ccc(cc3)C#N)Cc4scc(c4)C(O)=O)c5cc(Cl)cc(Cl)c5
FormulaC26 H20 Cl2 N4 O4 S
Name5-[(5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL)-1-METHYL-2,4-DIOXO-1,3,7-TRIAZASPIRO [4.4]NON-7-YL]METHYL]-3-THIOPHENECARBOXYLICACID
ChEMBLCHEMBL214529
DrugBank
ZINCZINC000016052171
PDB chain2ica Chain A Residue 1 [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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PDB2ica Discovery and Development of 5-[(5S,9R)-9- (4-Cyanophenyl)-3-(3,5-dichlorophenyl)-1- methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non- 7-yl-methyl]-3-thiophenecarboxylic acid (BMS-587101)-A Small Molecule Antagonist Leukocyte Function Associated Antigen-1.
Resolution1.56 Å
Binding residue
(original residue number in PDB)		V157 Y166 I235 I255 Y257 I259 K287 L302 I306
Binding residue
(residue number reindexed from 1)		V30 Y39 I108 I128 Y130 I132 K160 L175 I179
Annotation score1
Binding affinityMOAD: ic50=20nM
PDBbind-CN: -logKd/Ki=7.70,IC50=20nM
BindingDB: IC50=20nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:2ica, PDBe:2ica, PDBj:2ica
PDBsum2ica
PubMed17125246
UniProtP20701|ITAL_HUMAN Integrin alpha-L (Gene Name=ITGAL)

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