Structure of PDB 5du9 Chain B Binding Site BS01

Receptor Information

>5du9 Chain B (length=429) Species: 100226 (Streptomyces coelicolor A3(2))

SVRHGLTSAQHCVWLAQQLDPRGAHYRTGSCLEIDGPLDHAVLSRALRLT
VAGTETLCSRFLTDEEGRPYRAYCPPAPVPYTPVLLRHIDLSGHEDPEGE
AQRWMDRDRATPLPLDRPGLSSHALFTLGGGRHLYYLGVHHIVIDGTSMA
LFYERLAEVYRALRDGRAVPAAAFGDTDRMVAGEEAYRASARYERDRAYW
TGLFTDRPEPVSLTGRGGGRALAPTVRSLGLPPERTEVLGRAAEATGAHW
ARVVIAGVAAFLHRTTGARDVVVSVPVTGRYGANARITPGMVSNRLPLRL
AVRPGESFARVVETVSEAMSGLLAHSRFRGEDLDRELGGAGVSGPTVNVM
PYIRPVDFGVGLMRSISSGPTTDLNIVLTGTPESGLRVDFEGNPQVYGGQ
DLTVLQERFVRFLAELAADPAATVDEVAL

Ligand information

• Ligand ID: UM2
• InChI: InChI=1S/C7H16N2O/c1-3-4-5-9-7(10)6(2)8/h6H,3-5,8H2,1-2H3,(H,9,10)/t6-/m0/s1
• InChIKey: XXYQJGUBGFEJMV-LURJTMIESA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CCCCNC(=O)C(C)N
  CACTVS 3.341: CCCCNC(=O)[CH](C)N
  ACDLabs 10.04: O=C(NCCCC)C(N)C
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: CCCCNC(=O)[C@H](C)N
• Formula: C7 H16 N2 O
• Name: (2S)-2-amino-N-butyl-propanamide;
  N-butyl-L-alaninamide
• ZINC: ZINC000011957321
• PDB chain: 5du9 Chain B Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5du9 Chemical Probes Allow Structural Insight into the Condensation Reaction of Nonribosomal Peptide Synthetases.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): C17 H157 R311
• Binding residue (residue number reindexed from 1): C12 H141 R295
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity

External links

• PDB: RCSB:5du9, PDBe:5du9, PDBj:5du9
• PDBsum: 5du9
• PubMed: 26991102
• UniProt: Q9Z4X6