Structure of PDB 6zmd Chain B Binding Site BS01

Receptor Information

>6zmd Chain B (length=332) Species: 9606 (Homo sapiens)

GKLEARAALNQALEMKRQGKREKAQKLFMHALKMDPDFVDALTEFGIFSE
EDKDIIQADYLYTRALAISPYHEKALVNRDRALPLVEEIDQRYFSIIDSK
VKKVMSIPKGNSALRRVMEETYYHHIYHTVAIGGNTLTLSEIRHILETRY
AVPGKSDEEQNEVIGMHAAMKYINTTLVSRIGSVTISDVLEIHRRVLGYV
DPVEAGRFRTTQVLVGHHIPPHPQDVEKQMQEFVQWLNSEEAMNLHPVEF
AALAHYKLVYIHPFIDGNGRTSRLLMNLILMQAGYPPITIRKEQRSDYYH
VLCAANEGDVRPFIRFIAKCTETTLDTLLFAT

Ligand information

• Ligand ID: QMK
• InChI: InChI=1S/C11H19N4O8P/c1-6(16)12-3-2-7-4-15(14-13-7)11-10(18)9(17)8(23-11)5-22-24(19,20)21/h4,8-11,17-18H,2-3,5H2,1H3,(H,12,16)(H2,19,20,21)/t8-,9-,10-,11-/m1/s1
• InChIKey: KBIJUYSCKWPFAX-GWOFURMSSA-N
• SMILES:
  CACTVS 3.385: CC(=O)NCCc1cn(nn1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
  OpenEye OEToolkits 2.0.7: CC(=O)NCCc1cn(nn1)C2C(C(C(O2)COP(=O)(O)O)O)O
  OpenEye OEToolkits 2.0.7: CC(=O)NCCc1cn(nn1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
  CACTVS 3.385: CC(=O)NCCc1cn(nn1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
• Formula: C11 H19 N4 O8 P
• Name: ~{N}-[2-[1-[(2~{R},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-[[tris(oxidanyl)-$l^{5}-phosphanyl]oxymethyl]oxolan-2-yl]-1,2,3-triazol-4-yl]ethyl]ethanamide
• PDB chain: 6zmd Chain A Residue 602

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6zmd Specificity of AMPylation of the human chaperone BiP is mediated by TPR motifs of FICD.
• Resolution: 2.64 Å
• Binding residue (original residue number in PDB): V316 V360 G370 Y400 C404 N407
• Binding residue (residue number reindexed from 1): V215 V259 G269 Y299 C303 N306
• Annotation score: 2

Enzymatic activity

• Enzyme Commision number: 2.7.7.108: protein adenylyltransferase.
  3.1.4.-

External links

• PDB: RCSB:6zmd, PDBe:6zmd, PDBj:6zmd
• PDBsum: 6zmd
• PubMed: 33893288
• UniProt: Q9BVA6|FICD_HUMAN Protein adenylyltransferase FICD (Gene Name=FICD)