SMTL ID : 1g1r.1

Crystal structure of P-selectin lectin/EGF domains complexed with SLeX

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 3.40 Å

Oligo State

homo-tetramer

Ligands

3 x MAG- GAL- SIA- FUC: N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-4)-[alpha-L-fucopyranose-(1-3)]methyl 2-acetamido-2-deoxy-beta-D-glucopyranoside

MAG-GAL-SIA-FUC.1: 11 residues within 4Å: Chain A: Y.48, E.80, N.82, E.92, Y.94, P.98, S.99, N.105, D.106, E.107 Ligands: CA.4 3 PLIP interactions: 3 interactions with chain A Hydrogen bonds: A:N.82, A:N.105, A:N.105, A:E.107, A:E.92, A:Y.94, A:N.105, A:Y.48, A:S.99, A:S.99 MAG-GAL-SIA-FUC.2: 13 residues within 4Å: Chain B: Y.48, E.80, N.82, N.83, E.92, Y.94, S.97, P.98, S.99, N.105, D.106, E.107 Ligands: CA.6 3 PLIP interactions: 3 interactions with chain B Hydrogen bonds: B:E.80, B:N.82, B:N.83, B:N.105, B:E.92, B:Y.94, B:N.105, B:Y.48, B:S.99, B:S.99 MAG-GAL-SIA-FUC.3: 13 residues within 4Å: Chain D: Y.48, E.80, N.82, N.83, E.92, Y.94, P.98, S.99, N.105, D.106, E.107, K.113 Ligands: CA.9 2 PLIP interactions: 2 interactions with chain D Hydrogen bonds: D:N.82, D:N.83, D:N.105, D:N.105, D:E.107, D:E.107, D:N.105, D:K.113, D:K.113, D:S.99, D:S.99

4 x CA: CALCIUM ION(Non-covalent)(Non-functional Binders)

CA.4: 6 residues within 4Å: Chain A: E.80, N.82, N.83, N.105, D.106 Ligands: MAG-GAL-SIA-FUC.1 4 PLIP interactions: 4 interactions with chain A Metal complexes: A:E.80, A:E.80, A:D.106, A:D.106 CA.6: 6 residues within 4Å: Chain B: E.80, N.82, N.83, N.105, D.106 Ligands: MAG-GAL-SIA-FUC.2 2 PLIP interactions: 2 interactions with chain B Metal complexes: B:D.106, B:D.106 CA.7: 5 residues within 4Å: Chain C: E.80, N.82, N.83, N.105, D.106 2 PLIP interactions: 2 interactions with chain C Metal complexes: C:D.106, C:D.106 CA.9: 6 residues within 4Å: Chain D: E.80, N.82, N.83, N.105, D.106 Ligands: MAG-GAL-SIA-FUC.3 3 PLIP interactions: 3 interactions with chain D Metal complexes: D:E.80, D:D.106, D:D.106

2 x MRD: (4R)-2-METHYLPENTANE-2,4-DIOL(Non-covalent)(Non-functional Binders)

MRD.5: 4 residues within 4Å: Chain A: Y.3, Y.37, I.137, G.138 2 PLIP interactions: 2 interactions with chain A Hydrophobic interactions: A:I.137 Hydrogen bonds: A:Y.3 MRD.8: 5 residues within 4Å: Chain C: T.2, Y.3, Y.37, I.137, G.138 2 PLIP interactions: 2 interactions with chain C Hydrogen bonds: C:Y.3, C:Y.3

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Somers, W.S. et al., Insights into the molecular basis of leukocyte tethering and rolling revealed by structures of P- and E-selectin bound to SLe(X) and PSGL-1. Cell(Cambridge,Mass.) (2000)

Release Date

2001-10-13

Peptides

P-SELECTIN: ABCD

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

B
B

C
C

D
D

P-SELECTIN

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