SMTL ID : 4xlc.1

Tailspike protein double mutant D339N/E372A of E. coli bacteriophage HK620

Coordinates

PDB Format

Method

X-RAY DIFFRACTION 1.85 Å

Oligo State

homo-trimer

Ligands

6 x TRS: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL(Non-functional Binders)

TRS.1: 4 residues within 4Å: Chain A: D.560, I.583, G.584, R.587 4 PLIP interactions: 4 interactions with chain A Hydrogen bonds: A:D.560, A:R.587, A:R.587 Water bridges: A:D.560 TRS.2: 7 residues within 4Å: Chain A: N.229, Y.234, A.262, H.264, Y.283, V.285, H.287 5 PLIP interactions: 5 interactions with chain A Hydrogen bonds: A:N.229, A:N.229, A:H.264 Water bridges: A:S.231, A:H.287 TRS.8: 4 residues within 4Å: Chain B: D.560, I.583, G.584, R.587 4 PLIP interactions: 4 interactions with chain B Hydrogen bonds: B:D.560, B:R.587, B:R.587 Water bridges: B:D.560 TRS.9: 7 residues within 4Å: Chain B: N.229, Y.234, A.262, H.264, Y.283, V.285, H.287 5 PLIP interactions: 5 interactions with chain B Hydrogen bonds: B:N.229, B:N.229, B:H.264 Water bridges: B:S.231, B:H.287 TRS.15: 4 residues within 4Å: Chain C: D.560, I.583, G.584, R.587 4 PLIP interactions: 4 interactions with chain C Hydrogen bonds: C:D.560, C:R.587, C:R.587 Water bridges: C:D.560 TRS.16: 7 residues within 4Å: Chain C: N.229, Y.234, A.262, H.264, Y.283, V.285, H.287 5 PLIP interactions: 5 interactions with chain C Hydrogen bonds: C:N.229, C:N.229, C:H.264 Water bridges: C:S.231, C:H.287

9 x FMT: FORMIC ACID(Non-functional Binders)

FMT.3: 4 residues within 4Å: Chain A: W.43, V.53 Chain C: R.30, D.34 2 PLIP interactions: 2 interactions with chain C Hydrogen bonds: C:R.30 Water bridges: C:D.34 FMT.4: 2 residues within 4Å: Chain A: Y.529, N.530 1 PLIP interactions: 1 interactions with chain A Hydrogen bonds: A:N.530 FMT.5: 2 residues within 4Å: Chain A: Y.487, N.515 2 PLIP interactions: 2 interactions with chain A Hydrogen bonds: A:N.515, A:N.515 FMT.10: 4 residues within 4Å: Chain A: R.30, D.34 Chain B: W.43, V.53 2 PLIP interactions: 2 interactions with chain A Hydrogen bonds: A:R.30 Water bridges: A:D.34 FMT.11: 2 residues within 4Å: Chain B: Y.529, N.530 1 PLIP interactions: 1 interactions with chain B Hydrogen bonds: B:N.530 FMT.12: 2 residues within 4Å: Chain B: Y.487, N.515 2 PLIP interactions: 2 interactions with chain B Hydrogen bonds: B:N.515, B:N.515 FMT.17: 4 residues within 4Å: Chain B: R.30, D.34 Chain C: W.43, V.53 2 PLIP interactions: 2 interactions with chain B Hydrogen bonds: B:R.30 Water bridges: B:D.34 FMT.18: 2 residues within 4Å: Chain C: Y.529, N.530 1 PLIP interactions: 1 interactions with chain C Hydrogen bonds: C:N.530 FMT.19: 2 residues within 4Å: Chain C: Y.487, N.515 2 PLIP interactions: 2 interactions with chain C Hydrogen bonds: C:N.515, C:N.515

6 x NA: SODIUM ION(Non-functional Binders)

NA.6: 4 residues within 4Å: Chain A: N.407 Chain C: R.372, V.373, T.402 4 PLIP interactions: 3 interactions with chain C, 1 interactions with chain A Hydrogen bonds: C:T.402, C:T.402, A:N.407 Water bridges: C:C.401 NA.7: 3 residues within 4Å: Chain A: A.455, S.482, Q.484 2 PLIP interactions: 2 interactions with chain A Hydrogen bonds: A:S.482, A:Q.484 NA.13: 4 residues within 4Å: Chain A: R.372, V.373, T.402 Chain B: N.407 4 PLIP interactions: 3 interactions with chain A, 1 interactions with chain B Hydrogen bonds: A:V.373, A:T.402, B:N.407 Water bridges: A:C.401 NA.14: 3 residues within 4Å: Chain B: A.455, S.482, Q.484 2 PLIP interactions: 2 interactions with chain B Hydrogen bonds: B:S.482, B:Q.484 NA.20: 4 residues within 4Å: Chain B: R.372, V.373, T.402 Chain C: N.407 4 PLIP interactions: 3 interactions with chain B, 1 interactions with chain C Hydrogen bonds: B:V.373, B:T.402, C:N.407 Water bridges: B:C.401 NA.21: 3 residues within 4Å: Chain C: A.455, S.482, Q.484 2 PLIP interactions: 2 interactions with chain C Hydrogen bonds: C:Q.484, C:Q.484

Links

RCSB   PDBe   PDBj   PDBsum   CATH   PLIP

Citation

Gohlke, U. et al., Enthalpic cost of water removal from a hydrophobic glucose binding cavity on HK620 tailspike protein. to be published

Release Date

2016-01-20

Peptides

Tail spike protein: ABC

SMTL:PDB

SMTL Chain Id:
PDB Chain Id:

A
A

B
A

C
A

Tail spike protein

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