3BQN: LFA-1 I domain

LFA-1 I domain bound to inhibitors. Determined by X-ray diffraction at 1.8 Å resolution. Released 19 Aug 2008.

Method: X-ray diffraction
Resolution: 1.8 Å
Organism: Homo sapiens
Chains: 2
Atoms: 3,392
Mol. weight: 42.78 kDa
Ligands: BQN
Released: 19 Aug 2008

Explore 3BQN in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

3BQN contains 23 α-helices and 18 β-strands across 2 chains. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain B: 12 helices, 9 β-strands

Element	Residues	Length	Sheet
β-strand	130-137	8	1
β-strand	139	1	2
α-helix	144-160	17
β-strand	166-173	8	1
β-strand	177-181	5	1
α-helix	183-189	7
α-helix	192-195	4
β-strand	204	1	2
α-helix	208-214	7
α-helix	215-219	5
α-helix	222-224	3
β-strand	231-238	8	1
α-helix	249-251	3
β-strand	255-261	7	1
α-helix	263-265	3
α-helix	268-272	5
α-helix	275-277	3
α-helix	282-285	4
β-strand	286-289	4	1
α-helix	294-303	10
β-strand	306-308	3	3

Chain C: 11 helices, 9 β-strands

Element	Residues	Length	Sheet
β-strand	130-137	8	4
β-strand	139	1	5
α-helix	144-160	17
β-strand	166-173	8	4
β-strand	177-181	5	4
α-helix	183-189	7
α-helix	192-195	4
β-strand	204	1	5
α-helix	208-218	11
α-helix	222-224	3
β-strand	231-238	8	4
α-helix	249-251	3
β-strand	255-261	7	4
α-helix	263-265	3
α-helix	268-272	5
α-helix	273-277	5
α-helix	282-285	4
β-strand	286-289	4	4
α-helix	294-303	10
β-strand	306-308	3	3

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Integrin alpha-L	B, C	protein	182	Homo sapiens	P20701 (AlphaFold model)

Sequence of entity 1 (B, C), FASTA

>3BQN_1 Integrin alpha-L (chains B, C)
GNVDLVFLFDGSMSLQPDEFQKILDFMKDVMKKLSNTSYQFAAVQFSTSYKTEFDFSDYV
KWKDPDALLKHVKHMLLLTNTFGAINYVATEVFREELGARPDATKVLIIITDGEATDSGN
IDAAKDIIRYIIGIGKHFQTKESQETLHKFASKPASEFVKILDTFEKLKDLFTELQKKIY
VI

Ligands and cofactors

ID	Name	Formula	Copies
BQN	4-{(2E)-3-[4-{[2-(pyridin-3-ylmethoxy)phenyl]sulfanyl}-2,3-bis(trifluoromethyl)…	C27 H22 F6 N2 O3 S	2

Primary citation

Structure-activity relationship of ortho- and meta-phenol based LFA-1 ICAM inhibitors. Lin, E.Y., Guckian, K.M., Silvian, L. et al. Bioorg Med Chem Lett (2008) 18:5245-5248. DOI 10.1016/j.bmcl.2008.08.062 · PubMed

Other PDB entries of the same protein (UniProt P20701 (AlphaFold model), which also has an AlphaFold model), best resolution first:

1MJN 1.3 Å, Crystal Structure of the intermediate affinity aL I domain mutant
2ICA 1.56 Å, CD11a (LFA1) I-domain complexed with BMS-587101 aka 5-[(5S,…
3F78 1.6 Å, Crystal structure of wild type LFA1 I domain complexed with isoflurane
1T0P 1.66 Å, Structural Basis of ICAM recognition by integrin alpahLbeta2 revealed in the complex…
3F74 1.7 Å, Crystal structure of wild type LFA1 I domain
2O7N 1.75 Å, CD11A (LFA1) I-domain complexed with 7A-[(4-cyanophenyl)methyl]-6-(3,5-dichlorophenyl)-5-…
1LFA 1.8 Å, CD11A I-domain with bound MN++
1XUO 1.8 Å, X-ray structure of LFA-1 I-domain bound to a 1,4-diazepane-2,5-dione inhibitor at 1.8A…
4IXD 1.8 Å, X-ray structure of lfa-1 i-domain in complex with ibe-667 at 1.8a resolution
7KC3 1.8 Å, X-ray structure of Lfa-1 I domain collected at 273 K
3M6F 1.85 Å, CD11A I-domain complexed with 6-((5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL)-1-METHY…
7KC6 1.85 Å, X-ray structure of Lfa-1 I domain in complex with Lovastatin collected at 273 K

Browse structure collections

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