Structure of PDB 3e2m Chain B Binding Site BS02

Receptor Information

>3e2m Chain B (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 ID

E2M

InChI

InChI=1S/C29H29F6NO5S/c30-28(31,32)25-19(10-12-24(37)36-13-15-40-16-14-36)9-11-23(26(25)29(33,34)35)42-22-4-2-1-3-21(22)41-17-18-5-7-20(8-6-18)27(38)39/h1-4,9-12,18,20H,5-8,13-17H2,(H,38,39)/b12-10+/t18-,20+

InChIKey

AXSOGTWJBSDWJQ-WZEPYWGYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)OCC2CCC(CC2)C(=O)O)Sc3ccc(c(c3C(F)(F)F)C(F)(F)F)\C=C\C(=O)N4CCOCC4
CACTVS 3.341	OC(=O)[CH]1CC[CH](CC1)COc2ccccc2Sc3ccc(C=CC(=O)N4CCOCC4)c(c3C(F)(F)F)C(F)(F)F
CACTVS 3.341	OC(=O)[C@@H]1CC[C@@H](CC1)COc2ccccc2Sc3ccc(/C=C/C(=O)N4CCOCC4)c(c3C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)OCC2CCC(CC2)C(=O)O)Sc3ccc(c(c3C(F)(F)F)C(F)(F)F)C=CC(=O)N4CCOCC4
ACDLabs 10.04	O=C(\C=C\c3ccc(Sc2ccccc2OCC1CCC(C(=O)O)CC1)c(c3C(F)(F)F)C(F)(F)F)N4CCOCC4

Formula

C29 H29 F6 N O5 S

Name

cis-4-{[2-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)phenoxy]methyl}cyclohexanecarboxylic acid

PDB chain

3e2m Chain B Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3e2m Structure-activity relationship of ortho- and meta-phenol based LFA-1 ICAM inhibitors
Resolution	2.0 Å
Binding residue (original residue number in PDB)	F153 Y166 I235 Y257 I259 E284 F285 K287 E301 L302
Binding residue (residue number reindexed from 1)	F26 Y39 I108 Y130 I132 E157 F158 K160 E174 L175
Annotation score	1
Binding affinity	MOAD: ic50=0.4nM PDBbind-CN: -logKd/Ki=9.40,IC50=0.4nM BindingDB: IC50=0.4nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:3e2m, PDBe:3e2m, PDBj:3e2m
PDBsum	3e2m
PubMed	18783948
UniProt	P20701\|ITAL_HUMAN Integrin alpha-L (Gene Name=ITGAL)

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