Structure of PDB 4j4h Chain C Binding Site BS02

Receptor Information

>4j4h Chain C (length=259) Species: 269797 (Methanosarcina barkeri str. Fusaro)

MALLTPDDLININMQLQKADSAVQEVTGLDIKGICKALYGTFSSSEKVGI
VPVTSGNGIIGNFSASLHAITQYFGFDSFVTDMPDVSGYYEAVQNGAEII
LMADDRTFLAHNLKNGKMANNQPCTGIIYAEIASRYLKADSKDVLVVGLG
KVGFPGAEHLVQKDFRVYGYDADETLLERATSNLGIIPFDPANPKKFSII
FEATPCANTIPEAVLSENCVLSTPGIPCAISEELRDKYEVQLIAEPLGIG
TASMLYSVL

Ligand information

• Ligand ID: 1J1
• InChI: InChI=1S/C11H19N3O3/c12-8(11(16)17)4-1-2-6-14-10(15)9-5-3-7-13-9/h7-9H,1-6,12H2,(H,14,15)(H,16,17)/t8-,9+/m0/s1
• InChIKey: HFVPBQOSFYXKQZ-DTWKUNHWSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: C1CC(N=C1)C(=O)NCCCCC(C(=O)O)N
  CACTVS 3.370: N[CH](CCCCNC(=O)[CH]1CCC=N1)C(O)=O
  OpenEye OEToolkits 1.7.6: C1C[C@@H](N=C1)C(=O)NCCCC[C@@H](C(=O)O)N
  ACDLabs 12.01: O=C(NCCCCC(C(=O)O)N)C1N=CCC1
  CACTVS 3.370: N[C@@H](CCCCNC(=O)[C@H]1CCC=N1)C(O)=O
• Formula: C11 H19 N3 O3
• Name: N~6~-[(2R)-3,4-dihydro-2H-pyrrol-2-ylcarbonyl]-L-lysine;
  pyrroline-carboxy-lysine;
  PCL
• ZINC: ZINC000095921422
• PDB chain: 4j4h Chain C Residue 902

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4j4h Structure and Reaction Mechanism of Pyrrolysine Synthase (PylD).
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): L4 P52 V53 G58 I59 I60 F63 A103
• Binding residue (residue number reindexed from 1): L4 P52 V53 G58 I59 I60 F63 A103
• Annotation score: 3

Enzymatic activity

• Enzyme Commision number: 1.4.1.-

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity

Biological Process

• GO:0008652 amino acid biosynthetic process

External links

• PDB: RCSB:4j4h, PDBe:4j4h, PDBj:4j4h
• PDBsum: 4j4h
• PubMed: 23720358
• UniProt: Q46E80|PYLD_METBF Pyrrolysine synthase (Gene Name=pylD)