Structure of PDB 4qup Chain A Binding Site BS03

Receptor Information

>4qup Chain A (length=414) Species: 266834 (Sinorhizobium meliloti 1021)

GTENLYFQSMMTANPTSIHQRLDRRLSGFSLEQPFYTSPEVYALDLQHIF
YKQWLYAVPVCQLAKAGSYTTLRVGAYEVVIVRSRDGEVRAFHNSCRHRG
SLICKARQGQVAKLVCPYHQWTYELDGKLIWANDMGPDFDASKYGLKPVN
LRNLDGLIYICLSDTPPDFQTFAQLARPYLEVHDLKDAKVAFTSTIIEKG
NWKLVWENNRECYHCSSNHPALCRSFPDPEVAGVQADGGVSKKLQAHFDR
CEAAGTPAQFVLAGDGQYRLARMPLQEKALSYTMDGKAAVSRHLGRVAPP
DAGTLLMFHYPSTWNHFLPDHSLTFRVMPISPTETEVTTTWLVHKDAVEG
VDYDLKRLTEVWIATNDEDREIVETNQQGILSPAYVPGPYSPGQESGVMQ
FVDWYAASLERALA

Ligand information

• Ligand ID: 3BY
• InChI: InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1
• InChIKey: CWLQUGTUXBXTLF-YFKPBYRVSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CN1CCCC1C(=O)O
  CACTVS 3.385: CN1CCC[C@H]1C(O)=O
  OpenEye OEToolkits 1.7.6: CN1CCC[C@H]1C(=O)O
  CACTVS 3.385: CN1CCC[CH]1C(O)=O
  ACDLabs 12.01: O=C(O)C1CCCN1C
• Formula: C6 H11 N O2
• Name: 1-methyl-L-proline
• ZINC: ZINC000000403075
• PDB chain: 4qup Chain A Residue 503

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4qup Tracking photoelectron induced in-crystallo enzyme catalysis
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): N199 E201 C202 H204 C205 H209 D360
• Binding residue (residue number reindexed from 1): N209 E211 C212 H214 C215 H219 D369
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H109 E201 H204 H209 N357
• Catalytic site (residue number reindexed from 1): H119 E211 H214 H219 N366
• Enzyme Commision number: 1.-.-.-

Gene Ontology

Molecular Function

• GO:0005506 iron ion binding
• GO:0046872 metal ion binding
• GO:0051213 dioxygenase activity
• GO:0051537 2 iron, 2 sulfur cluster binding

Biological Process

• GO:0044237 cellular metabolic process

External links

• PDB: RCSB:4qup, PDBe:4qup, PDBj:4qup
• PDBsum: 4qup
• UniProt: Q92ZP9