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Structure of PDB 1rd4 Chain C Binding Site BS01

Receptor Information
>1rd4 Chain C (length=184) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNVDLVFLFDGSMSLQPDEFQKILDFMKDVMKKLSNTSYQFAAVQFSTSY
KTEFDFSDYVKRKDPDALLKHVKHMLLLTNTFGAINYVATEVFREELGAR
PDATKVLIIITDGEATDSGNIDAAKDIIRYIIGIGKHFQTKESQETLHKF
ASKPASEFVKILDTFEKLKDLFTELQKKIYVIEG
Ligand information
Ligand IDL08
InChIInChI=1S/C25H26N4O4S/c1-3-33-22-6-4-5-7-24(22)34-23-9-8-19(16-21(23)29(31)32)20-10-11-26-25(17-20)28-14-12-27(13-15-28)18(2)30/h4-11,16-17H,3,12-15H2,1-2H3
InChIKeyGKGJFUXSTSUKPB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOc1ccccc1Sc2ccc(cc2[N+](=O)[O-])c3ccnc(c3)N4CCN(CC4)C(=O)C
ACDLabs 10.04[O-][N+](=O)c2c(Sc1ccccc1OCC)ccc(c2)c3cc(ncc3)N4CCN(C(=O)C)CC4
CACTVS 3.341CCOc1ccccc1Sc2ccc(cc2[N+]([O-])=O)c3ccnc(c3)N4CCN(CC4)C(C)=O
FormulaC25 H26 N4 O4 S
Name1-ACETYL-4-(4-{4-[(2-ETHOXYPHENYL)THIO]-3-NITROPHENYL}PYRIDIN-2-YL)PIPERAZINE
ChEMBLCHEMBL1233907
DrugBankDB02177
ZINCZINC000016051394
PDB chain1rd4 Chain C Residue 2328 [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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PDB1rd4 Structure of an allosteric inhibitor of LFA-1 bound to the I-domain studied by crystallography, NMR, and calorimetry
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F153 Y166 I235 I255 Y257 I259 E284 F285 V286 K287 L298 E301 L302
Binding residue
(residue number reindexed from 1)		F26 Y39 I108 I128 Y130 I132 E157 F158 V159 K160 L171 E174 L175
Annotation score1
Binding affinityMOAD: Kd=18.3nM
BindingDB: Kd=18nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:1rd4, PDBe:1rd4, PDBj:1rd4
PDBsum1rd4
PubMed14992576
UniProtP20701|ITAL_HUMAN Integrin alpha-L (Gene Name=ITGAL)

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