Structure of PDB 7kc5 Chain C Binding Site BS02

Receptor Information

>7kc5 Chain C (length=182) Species: 9606 (Homo sapiens)

GNVDLVFLFDGSMSLQPDEFQKILDFMKDVMKKLSNTSYQFAAVQFSTSY
KTEFDFSDYVKRKDPDALLKHVKHMLLLTNTFGAINYVATEVFREELGAR
PDATKVLIIITDGEATDSGNIDAAKDIIRYIIGIGKHFQTKESQETLHKF
ASKPASEFVKILDTFEKLKDLFTELQKKIYVI

Ligand information

• Ligand ID: BJZ
• InChI: InChI=1S/C26H19Cl2N5O4/c1-31-25(37)33(20-9-18(27)8-19(28)10-20)24(36)26(31)14-32(22-7-6-17(12-30-22)23(34)35)13-21(26)16-4-2-15(11-29)3-5-16/h2-10,12,21H,13-14H2,1H3,(H,34,35)/t21-,26+/m0/s1
• InChIKey: LILGMDXLRPEBNH-HFZDXXHNSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: CN1C(=O)N(C(=O)[C@]12CN(C[C@H]2c3ccc(cc3)C#N)c4ccc(cn4)C(=O)O)c5cc(cc(c5)Cl)Cl
  ACDLabs 12.01: O=C(O)c1ccc(nc1)N5CC(c2ccc(C#N)cc2)C3(C(=O)N(C(=O)N3C)c4cc(Cl)cc(Cl)c4)C5
  OpenEye OEToolkits 1.7.0: CN1C(=O)N(C(=O)C12CN(CC2c3ccc(cc3)C#N)c4ccc(cn4)C(=O)O)c5cc(cc(c5)Cl)Cl
  CACTVS 3.370: CN1C(=O)N(C(=O)[C@]12CN(C[C@H]2c3ccc(cc3)C#N)c4ccc(cn4)C(O)=O)c5cc(Cl)cc(Cl)c5
  CACTVS 3.370: CN1C(=O)N(C(=O)[C]12CN(C[CH]2c3ccc(cc3)C#N)c4ccc(cn4)C(O)=O)c5cc(Cl)cc(Cl)c5
• Formula: C26 H19 Cl2 N5 O4
• Name: 6-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]non-7-yl]pyridine-3-carboxylic acid
• ChEMBL: CHEMBL1098726
• ZINC: ZINC000043130513
• PDB chain: 7kc5 Chain C Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7kc5 Divergent conformational dynamics controls allosteric ligand accessibility across evolutionarily related I-domain-containing integrins
• Resolution: 1.86 Å
• Binding residue (original residue number in PDB): T231 I235 Y257 I259 L302
• Binding residue (residue number reindexed from 1): T104 I108 Y130 I132 L175
• Annotation score: 1
• Binding affinity: BindingDB: IC50=2.5nM

External links

• PDB: RCSB:7kc5, PDBe:7kc5, PDBj:7kc5
• PDBsum: 7kc5
• UniProt: P20701|ITAL_HUMAN Integrin alpha-L (Gene Name=ITGAL)