1XUO: LFA-1 I-domain

X-ray structure of LFA-1 I-domain bound to a 1,4-diazepane-2,5-dione inhibitor at 1.8A resolution. Determined by X-ray diffraction at 1.8 Å resolution. Released 26 Oct 2005.

Method: X-ray diffraction
Resolution: 1.8 Å
Organism: Homo sapiens
Chains: 2
Atoms: 3,154
Mol. weight: 43.44 kDa
Ligands: MG, LA1
Released: 26 Oct 2005

Explore 1XUO in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

1XUO contains 26 α-helices and 16 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 A: 13 helices, 8 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	268-273	6
α-helix	274-276	3
α-helix	282-285	4
β-strand	286-289	4	1
α-helix	293-302	10
α-helix	303-305	3

Chain B: 13 helices, 8 β-strands

Element	Residues	Length	Sheet
β-strand	130-137	8	3
β-strand	139	1	4
α-helix	144-160	17
β-strand	166-173	8	3
β-strand	177-181	5	3
α-helix	183-189	7
α-helix	192-195	4
β-strand	204	1	4
α-helix	208-214	7
α-helix	215-219	5
α-helix	222-224	3
β-strand	231-238	8	3
α-helix	249-251	3
β-strand	255-261	7	3
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	3
α-helix	292-294	3
α-helix	295-300	6

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Integrin alpha-L	A, B	protein	188	Homo sapiens	P20701 (AlphaFold model)

Sequence of entity 1 (A, B), FASTA

>1XUO_1 Integrin alpha-L (chains A, B)
MASKGNVDLVFLFDGSMSLQPDEFQKILDFMKDVMKKLSNTSYQFAAVQFSTSYKTEFDF
SDYVKWKDPDALLKHVKHMLLLTNTFGAINYVATEVFREELGARPDATKVLIIITDGEAT
DSGNIDAAKDIIRYIIGIGKHFQTKESQETLHKFASKPASEFVKILDTFEKLKDLFTELQ
KKIYVIEG

Ligands and cofactors

ID	Name	Formula	Copies
MG	Magnesium ion	Mg	2
LA1	(2R)-2-[3-isobutyl-2,5-dioxo-4-(quinolin-3-ylmethyl)-1,4-diazepan-1-yl]-N-methy…	C33 H36 N4 O3	1

Primary citation

1,4-Diazepane-2,5-diones as novel inhibitors of LFA-1. Wattanasin, S., Kallen, J., Myers, S. et al. Bioorg Med Chem Lett (2005) 15:1217-1220. DOI 10.1016/j.bmcl.2004.11.072 · 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++
3BQN 1.8 Å, LFA-1 I domain bound to inhibitors
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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