SMTL ID : 2w94.1

NATIVE STRUCTURE OF THE DISCOIDIN I FROM DICTYOSTELIUM DISCOIDEUM AT 1.8 ANGSTROM RESOLUTION

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.80 Å

Oligo State

homo-trimer

Ligands

3 x MPD: (4S)-2-METHYL-2,4-PENTANEDIOL(Non-functional Binders)

MPD.1: 6 residues within 4Å: Chain A: R.19, V.63, R.93, W.101 Chain C: A.12, N.13 6 PLIP interactions: 6 interactions with chain A Hydrophobic interactions: A:V.63, A:W.101, A:W.101 Hydrogen bonds: A:R.93, A:R.93 Water bridges: A:R.19 MPD.2: 4 residues within 4Å: Chain A: Y.24, R.80, Q.85, H.143 4 PLIP interactions: 4 interactions with chain A Hydrophobic interactions: A:Y.24 Hydrogen bonds: A:R.80, A:Q.85 Water bridges: A:R.80 MPD.7: 5 residues within 4Å: Chain B: Y.24, H.28, R.80, Q.85, H.143 4 PLIP interactions: 4 interactions with chain B Hydrophobic interactions: B:Y.24 Hydrogen bonds: B:R.80, B:Q.85 Water bridges: B:R.80

4 x SO4: SULFATE ION(Non-functional Binders)

SO4.3: 4 residues within 4Å: Chain A: R.105, V.110, T.111, H.122 5 PLIP interactions: 5 interactions with chain A Hydrogen bonds: A:T.111, A:T.111, A:T.111 Salt bridges: A:R.105, A:H.122 SO4.6: 9 residues within 4Å: Chain A: S.158, V.159, T.160 Chain B: S.158, V.159, T.160 Chain C: S.158, V.159, T.160 9 PLIP interactions: 3 interactions with chain A, 3 interactions with chain C, 3 interactions with chain B Hydrogen bonds: A:S.158, A:T.160, C:S.158, C:T.160, B:S.158, B:T.160 Water bridges: A:S.158, C:S.158, B:S.158 SO4.8: 4 residues within 4Å: Chain B: R.105, V.110, T.111, H.122 6 PLIP interactions: 6 interactions with chain B Hydrogen bonds: B:T.111, B:T.111 Water bridges: B:H.122, B:H.122 Salt bridges: B:R.105, B:H.122 SO4.12: 4 residues within 4Å: Chain C: R.105, V.110, T.111, H.122 8 PLIP interactions: 8 interactions with chain C Hydrogen bonds: C:T.111, C:T.111 Water bridges: C:T.111, C:T.111, C:H.122, C:H.122 Salt bridges: C:R.105, C:H.122

3 x CA: CALCIUM ION(Non-covalent)

CA.4: 4 residues within 4Å: Chain A: D.165, D.204, D.247 Chain B: Q.220 5 PLIP interactions: 3 interactions with chain A, 2 Ligand-Water interactions Metal complexes: A:D.204, A:D.247, A:D.247, H2O.629, H2O.630 CA.9: 4 residues within 4Å: Chain B: D.165, D.204, D.247 Chain C: Q.220 5 PLIP interactions: 4 interactions with chain B, 1 Ligand-Water interactions Metal complexes: B:D.165, B:D.204, B:D.247, B:D.247, H2O.938 CA.13: 4 residues within 4Å: Chain A: Q.220 Chain C: D.165, D.204, D.247 5 PLIP interactions: 3 interactions with chain C, 2 Ligand-Water interactions Metal complexes: C:D.165, C:D.204, C:D.247, H2O.288, H2O.289

1 x NI: NICKEL (II) ION(Non-covalent)

NI.5: 3 residues within 4Å: Chain A: H.17 Chain B: H.17 Chain C: H.17 3 PLIP interactions: 1 interactions with chain C, 1 interactions with chain A, 1 interactions with chain B Metal complexes: C:H.17, A:H.17, B:H.17

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

MRD.10: 8 residues within 4Å: Chain B: A.12 Chain C: R.19, Y.61, V.63, R.93, W.101, A.134, H.136 9 PLIP interactions: 9 interactions with chain C Hydrophobic interactions: C:Y.61, C:Y.61, C:V.63, C:W.101, C:W.101, C:A.134 Hydrogen bonds: C:R.19, C:R.93, C:H.136 MRD.11: 5 residues within 4Å: Chain C: Y.24, H.28, R.80, Q.85, H.143 3 PLIP interactions: 3 interactions with chain C Hydrophobic interactions: C:Y.24 Hydrogen bonds: C:R.80, C:Q.85

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Mathieu, S. et al., Discoidin I from Dictyostelium Discoideum and Interactions with Oligosaccharides: Specificity, Affinity, Crystal Structures and Comparison with Discoidin II. J.Mol.Biol. (2010)

Release Date

2010-03-31

Peptides

DISCOIDIN-1 SUBUNIT A: ABC

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

B
B

C
C

DISCOIDIN-1 SUBUNIT A

Related Entries With Identical Sequence