Structure of PDB 6kjp Chain A Binding Site BS01

Receptor Information

>6kjp Chain A (length=358) Species: 86667 (Jeotgalibacillus marinus)

NPAFDMKQINALNGHYQTMIDNGDLQCASYMMSRGGEVFAAESLGEFTGG
QKEKQTFQLDTIREIGSLTKVFTAVAVMQLVEKGLLDLKMPVKLILPAFD
KPGFGEIKILHLLTHTAGLSFELDIQKAEGIDLTNEEEWINYLVSTPLEY
GVDEAWNYSRTGFVILGIIISKVTGVSYEQYVTKHIIEALGLERTYFYVP
DTLKEEVCVISEHECVQLEKSHHPYFPNKATSGLYSSLRDIWKLAEMFRN
KGRLKDKKLLGRKTVEAMLRNQIKPGLPFYFFGAPREEGGFGLGINLWPA
GDHYFMTEGTFSHLGMGWCGMFSDPAEDFTYVFFTPISEFHPHAVLTPLN
IVWAGIEL

Ligand information

• Ligand ID: D9F
• InChI: InChI=1S/C24H34O5/c1-20-13-7-3-2-4-8-16-22(26)19-23(27)17-11-5-9-14-21(25)15-10-6-12-18-24(28)29-20/h2,4-6,8-12,14,16,18,20-23,25-27H,3,7,13,15,17,19H2,1H3/b4-2+,10-6+,11-5+,14-9+,16-8-,18-12-/t20-,21-,22+,23+/m1/s1
• InChIKey: XXDIJWSZFWZBRM-LZAGWGSOSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: C[C@@H]1CCC/C=C/C=C\[C@@H](C[C@H](C/C=C/C=C/[C@H](C/C=C/C=C\C(=O)O1)O)O)O
  OpenEye OEToolkits 2.0.7: CC1CCCC=CC=CC(CC(CC=CC=CC(CC=CC=CC(=O)O1)O)O)O
  CACTVS 3.385: C[CH]1CCCC=CC=C[CH](O)C[CH](O)CC=CC=C[CH](O)CC=CC=CC(=O)O1
  CACTVS 3.385: C[C@@H]1CCC\C=C\C=C/[C@H](O)C[C@@H](O)C\C=C\C=C\[C@@H](O)C\C=C\C=C/C(=O)O1
• Formula: C24 H34 O5
• Name: (3~{Z},5~{E},8~{S},9~{E},11~{E},14~{S},16~{R},17~{Z},19~{E},24~{R})-24-methyl-8,14,16-tris(oxidanyl)-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
• PDB chain: 6kjp Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6kjp Structural Basis of Specificity for Carboxyl-Terminated Acyl Donors in a Bacterial Acyltransferase.
• Resolution: 2.06 Å
• Binding residue (original residue number in PDB): S73 Y164 F287 R292 W304 M322 W324 F346
• Binding residue (residue number reindexed from 1): S67 Y158 F281 R286 W298 M316 W318 F340
• Annotation score: 1

External links

• PDB: RCSB:6kjp, PDBe:6kjp, PDBj:6kjp
• PDBsum: 6kjp
• PubMed: 32803979
• UniProt: A0A0U1X4V6