Target Binding Site Detail

Content Navigation (  All   None )                                      
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 Lovastatin Ligand Info
Canonical SMILES CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C
InChI 1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1
InChIKey PCZOHLXUXFIOCF-BXMDZJJMSA-N
PubChem Compound ID 53232
Drug Binding Sites of Target  Top
PDB ID: 7KC6      X-ray structure of Lfa-1 I domain in complex with Lovastatin collected at 273 K
Method X-ray diffraction Resolution 1.85 Å Mutation No [1]
PDB Sequence
GSGNVDLVFL
135
FDGSMSLQPD
145
EFQKILDFMK
155
DVMKKLSNTS
165
YQFAAVQFST
175

SYKTEFDFSD
185
YVKRKDPDAL
195
LKHVKHMLLL
205
TNTFGAINYV
215
ATEVFREELG
225

ARPDATKVLI
235
IITDGEATDS
245
GNIDAAKDII
255
RYIIGIGKHF
265
QTKESQETLH
275

KFASKPASEF
285
VKILDTFEKL
295
KDLFTELQKK
305
IYVI
Residue
Distance (Å)
VAL130
3.782
LEU132
2.339
PHE134
4.278
PHE153
2.403
VAL157
2.962
LEU161
3.638
TYR166
3.237
PHE168
4.841
THR231
4.814
VAL233
2.475
ILE235
2.318
Residue
Distance (Å)
ILE255
3.307
TYR257
2.341
ILE259
2.784
GLU284
3.248
PHE285
4.729
LYS287
2.697
LEU298
2.465
PHE299
4.942
GLU301
3.378
LEU302
3.176
LYS305
3.354
PDB ID: 1CQP      CRYSTAL STRUCTURE ANALYSIS OF THE COMPLEX LFA-1 (CD11A) I-DOMAIN / LOVASTATIN AT 2.6 A RESOLUTION
Method X-ray diffraction Resolution 2.60 Å Mutation No [2]
PDB Sequence
GNVDLVFLFD
137
GSMSLQPDEF
147
QKILDFMKDV
157
MKKLSNTSYQ
167
FAAVQFSTSY
177

KTEFDFSDYV
187
KWKDPDALLK
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)
LEU132
3.626
PHE153
4.014
VAL157
4.346
LEU161
4.554
TYR166
4.733
VAL233
3.903
ILE235
3.262
ILE255
4.387
Residue
Distance (Å)
TYR257
2.421
ILE259
4.466
PHE285
4.955
LYS287
3.855
LEU298
3.679
GLU301
3.775
LEU302
3.331
LYS305
3.912
References  Top
REF 1 Divergent conformational dynamics controls allosteric ligand accessibility across evolutionarily related I-domain-containing integrins
REF 2 Structural basis for LFA-1 inhibition upon lovastatin binding to the CD11a I-domain. J Mol Biol. 1999 Sep 10;292(1):1-9.

If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.