Structure of PDB 4j4b Chain A Binding Site BS03

Receptor Information

>4j4b Chain A (length=259) Species: 269797 (Methanosarcina barkeri str. Fusaro)

MALLTPDDLININMQLQKADSAVQEVTGLDIKGICKALYGTFSSSEKVGI
VPVTSGNGIIGNFSASLHAITQYFGFDSFVTDMPDVSGYYEAVQNGAEII
LMADDRTFLAHNLKNGKMANNQPCTGIIYAEIASRYLKADSKDVLVVGLG
KVGFPGAEHLVQKDFRVYGYDADETLLERATSNLGIIPFDPANPKKFSII
FEATPCANTIPEAVLSENCVLSTPGIPCAISEELRDKYEVQLIAEPLGIG
TASMLYSVL

Ligand information

• Ligand ID: 0TF
• InChI: InChI=1S/C11H24N4O3/c12-6-3-5-8(13)10(16)15-7-2-1-4-9(14)11(17)18/h8-9H,1-7,12-14H2,(H,15,16)(H,17,18)/t8-,9+/m1/s1
• InChIKey: AOOVWOOUTNDWMA-BDAKNGLRSA-N
• SMILES:
  ACDLabs 12.01: O=C(O)C(N)CCCCNC(=O)C(N)CCCN
  OpenEye OEToolkits 1.7.6: C(CCNC(=O)[C@@H](CCCN)N)C[C@@H](C(=O)O)N
  CACTVS 3.370: NCCC[C@@H](N)C(=O)NCCCC[C@H](N)C(O)=O
  CACTVS 3.370: NCCC[CH](N)C(=O)NCCCC[CH](N)C(O)=O
  OpenEye OEToolkits 1.7.6: C(CCNC(=O)C(CCCN)N)CC(C(=O)O)N
• Formula: C11 H24 N4 O3
• Name: N~6~-D-ornithyl-L-lysine
• ZINC: ZINC000095920521
• PDB chain: 4j4b Chain A Residue 904

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4j4b Structure and Reaction Mechanism of Pyrrolysine Synthase (PylD).
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): L3 L4 P52 V53 G58 I59 I60 F63 A103 L247
• Binding residue (residue number reindexed from 1): L3 L4 P52 V53 G58 I59 I60 F63 A103 L247
• 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:4j4b, PDBe:4j4b, PDBj:4j4b
• PDBsum: 4j4b
• PubMed: 23720358
• UniProt: Q46E80|PYLD_METBF Pyrrolysine synthase (Gene Name=pylD)