Structure of PDB 3das Chain A Binding Site BS05

Receptor Information

>3das Chain A (length=334) Species: 1902 (Streptomyces coelicolor)

APPAKGSVKVLRTVATGLNSPWGLAPLPGGDLLVSSRDEATITRVDAKTG
RKTELGEVPGVSPSGEGGLLGIALSPDYASDHMVYAYFTSASDNRIVRML
YDEKKPSGEQLGAPDTVFRGIPKGVIHNGGRIAFGPDKMLYAGTGESGDT
GLSQDRKSLGGKILRMTPDGEPAPGNPFPGSPVYSYGHRNVQGLAWDDKQ
RLFASEFGQDTWDELNAIKPGDNYGWPEAEGKGGGSGFHDPVAQWSTDEA
SPSGIAYAEGSVWMAGLRGERLWRIPLKGTAAAADPQAFLEGEYGRLRTV
APAGGDKLWLVTSNTDGRGDAKGGDDRILELEVE

Ligand information

• Ligand ID: PQQ
• InChI: InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)
• InChIKey: MMXZSJMASHPLLR-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1c2c([nH]c1C(=O)O)-c3c(cc(nc3C(=O)C2=O)C(=O)O)C(=O)O
  CACTVS 3.341: OC(=O)c1[nH]c2c(c1)C(=O)C(=O)c3nc(cc(C(O)=O)c23)C(O)=O
  ACDLabs 10.04: O=C(O)c1c3c(nc(C(=O)O)c1)C(=O)C(=O)c2cc(C(=O)O)nc23
• Formula: C14 H6 N2 O8
• Name: PYRROLOQUINOLINE QUINONE
• ChEMBL: CHEMBL1235421
• DrugBank: DB03205
• ZINC: ZINC000001532545
• PDB chain: 3das Chain A Residue 4331

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3das Structural and Enzymatic Characterization of a Thermostable PQQ-dependent Soluble Aldose Sugar Dehydrogenase
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): E79 H140 R202 N203 Q205 F220 S264 R281 R309 R311 R331
• Binding residue (residue number reindexed from 1): E66 H127 R189 N190 Q192 F207 S251 R268 R296 R298 R318
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): H140 E159 R202 E243 K245 G247
• Catalytic site (residue number reindexed from 1): H127 E146 R189 E230 K232 G234

External links

• PDB: RCSB:3das, PDBe:3das, PDBj:3das
• PDBsum: 3das
• UniProt: Q9Z571