Structure of PDB 3bqn Chain C Binding Site BS01

Receptor Information

>3bqn Chain C (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

BQN

InChI

InChI=1S/C27H22F6N2O3S/c28-26(29,30)24-19(8-10-23(36)35-12-14-37-15-13-35)7-9-22(25(24)27(31,32)33)39-21-6-2-1-5-20(21)38-17-18-4-3-11-34-16-18/h1-11,16H,12-15,17H2/b10-8+

InChIKey

ZRIKDHLPCRURPX-CSKARUKUSA-N

SMILES

Software	SMILES
CACTVS 3.341	FC(F)(F)c1c(Sc2ccccc2OCc3cccnc3)ccc(C=CC(=O)N4CCOCC4)c1C(F)(F)F
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)OCc2cccnc2)Sc3ccc(c(c3C(F)(F)F)C(F)(F)F)C=CC(=O)N4CCOCC4
CACTVS 3.341	FC(F)(F)c1c(Sc2ccccc2OCc3cccnc3)ccc(\C=C\C(=O)N4CCOCC4)c1C(F)(F)F
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)OCc2cccnc2)Sc3ccc(c(c3C(F)(F)F)C(F)(F)F)\C=C\C(=O)N4CCOCC4
ACDLabs 10.04	O=C(\C=C\c3ccc(Sc2ccccc2OCc1cccnc1)c(c3C(F)(F)F)C(F)(F)F)N4CCOCC4

Formula

C27 H22 F6 N2 O3 S

Name

4-{(2E)-3-[4-{[2-(pyridin-3-ylmethoxy)phenyl]sulfanyl}-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl}morpholine

PDB chain

3bqn Chain C 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	3bqn Structure-activity relationship of ortho- and meta-phenol based LFA-1 ICAM inhibitors
Resolution	1.8 Å
Binding residue (original residue number in PDB)	L132 F153 V157 Y166 I235 Y257 I259 K287 E301 L302 K305
Binding residue (residue number reindexed from 1)	L5 F26 V30 Y39 I108 Y130 I132 K160 E174 L175 K178
Annotation score	1
Binding affinity	MOAD: ic50=2.5nM BindingDB: IC50=2.5nM

Enzymatic activity

Enzyme Commision number

External links

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

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