Structure of PDB 4ixd Chain A Binding Site BS02

Receptor Information
>4ixd Chain A (length=182) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNVDLVFLFDGSMSLQPDEFQKILDFMKDVMKKLSNTSYQFAAVQFSTSY
KTEFDFSDYVKWKDPDALLKHVKHMLLLTNTFGAINYVATEVFREELGAR
PDATKVLIIITDGEATDSGNIDAAKDIIRYIIGIGKHFQTKESQETLHKF
ASKPASEFVKILDTFEKLKDLFTELQKKIYVI
Ligand information
Ligand ID1HV
InChIInChI=1S/C25H25N5O2/c1-27-24(31)18-11-13-20(14-12-18)30-22-6-3-2-5-21(22)23(29-30)17-7-9-19(10-8-17)25(32)28-16-4-15-26/h2-3,5-14H,4,15-16,26H2,1H3,(H,27,31)(H,28,32)
InChIKeyCGHZINICBUGRGZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NCCCN)c4ccc(c2nn(c1ccccc12)c3ccc(C(=O)NC)cc3)cc4
OpenEye OEToolkits 1.7.6CNC(=O)c1ccc(cc1)n2c3ccccc3c(n2)c4ccc(cc4)C(=O)NCCCN
CACTVS 3.370CNC(=O)c1ccc(cc1)n2nc(c3ccc(cc3)C(=O)NCCCN)c4ccccc24
FormulaC25 H25 N5 O2
Name4-(3-{4-[(3-aminopropyl)carbamoyl]phenyl}-1H-indazol-1-yl)-N-methylbenzamide
ChEMBL
DrugBank
ZINCZINC000098207973
PDB chain4ixd Chain A Residue 402 [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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PDB4ixd Identification and x-ray structure based investigation of an ICAM-1 binding enhancing small molecule activator of LFA-1
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y166 I235 Y257 E301 L302
Binding residue
(residue number reindexed from 1)		Y39 I108 Y130 E174 L175
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4ixd, PDBe:4ixd, PDBj:4ixd
PDBsum4ixd
PubMed
UniProtP20701|ITAL_HUMAN Integrin alpha-L (Gene Name=ITGAL)

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