Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T35640 Target Info
Target Name Integrin alpha-L (ITGAL)
Synonyms Lymphocyte Function-associated Antigen-1; Leukocyte function-associated molecule 1 alpha chain; Leukocyte function associated molecule 1, alpha chain; Leukocyte adhesion glycoprotein LFA-1 alpha chain; LFA-1A; LFA-1; CD11a; CD11 antigen-like family member A
Target Type Successful Target
Gene Name ITGAL
Biochemical Class Integrin
UniProt ID
ITAL_HUMAN
Ligand General Information  Top
Ligand 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 Ligand Info
Canonical SMILES CN1C(=O)N(C(=O)C12CN(CC2C3=CC=C(C=C3)C#N)C4=NC=C(C=C4)C(=O)O)C5=CC(=CC(=C5)Cl)Cl
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
PubChem Compound ID 11699447
Drug Binding Sites of Target  Top
PDB ID: 7KC5      X-ray structure of Lfa-1 I domain in complex with BMS-68852 collected at 273 K
Method X-ray diffraction Resolution 1.86 Å Mutation No [1]
PDB Sequence
GNVDLVFLFD
137
GSMSLQPDEF
147
QKILDFMKDV
157
MKKLSNTSYQ
167
FAAVQFSTSY
177

KTEFDFSDYV
187
KRKDPDALLK
197
HVKHMLLLTN
207
TFGAINYVAT
217
EVFREELGAR
227

PDATKVLIII
237
TDGEATDSGN
247
IDAAKDIIRY
257
IIGIGKHFQT
267
KESQETLHKF
277

ASKPASEFVK
287
ILDTFEKLKD
297
LFTELQKKIY
307
VI
Residue
Distance (Å)
VAL130
3.109
LEU132
3.667
PHE134
3.354
PHE153
2.847
VAL157
3.017
LYS160
3.843
LEU161
2.423
TYR166
2.162
THR231
2.749
VAL233
3.148
ILE235
2.588
ILE255
2.539
Residue
Distance (Å)
TYR257
2.698
ILE259
3.160
GLU284
3.103
PHE285
4.524
LYS287
3.144
LEU298
3.587
PHE299
3.260
LEU302
2.395
GLN303
4.156
LYS305
3.005
ILE306
2.757
PDB ID: 3M6F      CD11A I-domain complexed with 6-((5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL)-1-METHYL-2,4-DIOXO-1,3,7- TRIAZASPIRO[4.4]NON-7-YL)NICOTINIC ACID
Method X-ray diffraction Resolution 1.85 Å Mutation No [2]
PDB Sequence
MNVDLVFLFD
137
GSMSLQPDEF
147
QKILDFMKDV
157
MKKLSNTSYQ
167
FAAVQFSTSY
177

KTEFDFSDYV
187
KRKDPDALLK
197
HVKHMLLLTN
207
TFGAINYVAT
217
EVFREELGAR
227

PDATKVLIII
237
TDGEATDSGN
247
IDAAKDIIRY
257
IIGIGKHFQT
267
KESQETLHKF
277

ASKPASEFVK
287
ILDTFEKLKD
297
LFTELQKKIY
307
Residue
Distance (Å)
VAL130
3.880
LEU132
4.199
PHE134
3.952
PHE153
4.204
VAL157
3.765
LYS160
4.756
LEU161
3.893
TYR166
3.040
THR231
2.702
VAL233
3.809
ILE235
3.577
Residue
Distance (Å)
ILE255
3.395
TYR257
3.230
ILE259
3.644
GLU284
4.183
LYS287
3.431
LEU298
4.448
PHE299
4.173
LEU302
3.331
GLN303
4.335
LYS305
3.965
ILE306
3.735
References  Top
REF 1 Divergent conformational dynamics controls allosteric ligand accessibility across evolutionarily related I-domain-containing integrins
REF 2 Small molecule antagonist of leukocyte function associated antigen-1 (LFA-1): structure-activity relationships leading to the identification of 6-(... J Med Chem. 2010 May 13;53(9):3814-30.

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