Structure of PDB 4p8b Chain A Binding Site BS01

Receptor Information

>4p8b Chain A (length=314) Species: 381666 (Cupriavidus necator H16)

YKSEYKMSLVLGPAFPWGKGGEIWADLVKQRTNGRINIKLYPGTSLVAGD
QTREFSAIRQGVIDMAVGSTINWSPQVRELNLFSLPFLMPDYKALDALTQ
GEVGKSIFATLEKAGVVPLAWGENGFREVSNSKREIRKPEDLKGMKLRVV
GSPLYIETFNALGANPTQMSWADAQPAMASGAVDGQENPQSVFAAAKLYT
VGQKFVTTWGYVADPLIFVVNKQIWESWTPADREIVKQAAVDAGKQEIAL
ARKGLAEPGAPAWKDMEAHGVKVTHLTPAEHDAFRKATAKVYDKWKKQIG
TDLVTKAEGAIAKR

Ligand information

• Ligand ID: X2X
• InChI: InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/t5-/m0/s1
• InChIKey: NMDWGEGFJUBKLB-YFKPBYRVSA-N
• SMILES:
  CACTVS 3.385: CC(=O)[C](C)(O)C(O)=O
  ACDLabs 12.01: O=C(O)C(O)(C(=O)C)C
  OpenEye OEToolkits 1.7.6: CC(=O)C(C)(C(=O)O)O
  OpenEye OEToolkits 1.7.6: CC(=O)[C@@](C)(C(=O)O)O
  CACTVS 3.385: CC(=O)[C@](C)(O)C(O)=O
• Formula: C5 H8 O4
• Name: (2S)-2-hydroxy-2-methyl-3-oxobutanoic acid
• ZINC: ZINC000000895425
• PDB chain: 4p8b Chain A Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4p8b Experimental strategies for functional annotation and metabolism discovery: targeted screening of solute binding proteins and unbiased panning of metabolomes.
• Resolution: 1.3 Å
• Binding residue (original residue number in PDB): W45 Q79 R155 R176 N216
• Binding residue (residue number reindexed from 1): W17 Q51 R127 R148 N188
• Annotation score: 1

Gene Ontology

Biological Process

• GO:0055085 transmembrane transport

Cellular Component

• GO:0030288 outer membrane-bounded periplasmic space

External links

• PDB: RCSB:4p8b, PDBe:4p8b, PDBj:4p8b
• PDBsum: 4p8b
• PubMed: 25540822
• UniProt: Q0KC03