Structure of PDB 5c71 Chain A Binding Site BS01

Receptor Information

>5c71 Chain A (length=583) Species: 5062 (Aspergillus oryzae)

MLKPQQTTTRDLISLDGLWKFALASDDNNTQPWTSQLKTSLECPVPASYN
DIFADSKIHDHVGWVYYQRDVIVPKGWSEERYLVRCEAATHHGRIYVNGN
LVADHVGGYTPFEADITDLVAAGEQFRLTIAVDNELTYQTIPPGKVEILE
ATGKKVQTYQHDFYNYAGLARSVWLYSVPQQHIQDITVRTDVQGTTGLID
YNVVASTTQGTIQVAVIDEDGTTVATSSGSNGTIHIPSVHLWQPGAAYLY
QLHASIIDSSKKTIDTYKLATGIRTVKVQGTQFLINDKPFYFTGFGKHED
TNIRGKGHDDAYMVHDFQLLHWMGANSFRTSHYPYAEEVMEYADRQGIVV
IDETPAVGLAFSPATFSPDRINNKTREAHAQAIRELIHRDKNHPSVVMWS
IANDPASNEDGAREYFAPLPKLARQLDPTRPVTFANVGLATYKADRIADL
FDVLCLNRYFGWYTQTAELDEAEAALEEELRGWTEKYDKPIVMTDYGADT
VAGLHSVMVTPWSEEFQVEMLDMYHRVFDRFEAMAGEQVWNFADFQTAVG
VSRVDGNKKGVFTRDRKPKAAAHLLRKRWTNLH

Ligand information

• Ligand ID: CBW
• InChI: InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1
• InChIKey: MPDGHEJMBKOTSU-YKLVYJNSSA-N
• SMILES:
  OpenEye OEToolkits 1.6.1: CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C
  CACTVS 3.352: CC1(C)[CH](O)CC[C]2(C)[CH]1CC[C]3(C)[CH]2C(=O)C=C4[CH]5C[C](C)(CC[C]5(C)CC[C]34C)C(O)=O
  CACTVS 3.352: CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O
  OpenEye OEToolkits 1.6.1: CC1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H]1O)C)C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)O)C)C)C)C
  ACDLabs 10.04: O=C(O)C5(C)CC4C3=CC(=O)C1C(CCC2C1(C)CCC(O)C2(C)C)(C)C3(C)CCC4(C)CC5
• Formula: C30 H46 O4
• Name: (3BETA,5BETA,14BETA)-3-HYDROXY-11-OXOOLEAN-12-EN-29-OIC ACID
• ChEMBL: CHEMBL230006
• DrugBank: DB13089
• ZINC: ZINC000019203131
• PDB chain: 5c71 Chain A Residue 701

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5c71 Structure-guided engineering of the substrate specificity of a fungal beta-glucuronidase toward triterpenoid saponins.
• Resolution: 2.62 Å
• Binding residue (original residue number in PDB): D414 L449 Y469 Y473
• Binding residue (residue number reindexed from 1): D404 L439 Y459 Y463
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D162 H298 H332 V357 L359 D414 Y469 D505 K569
• Catalytic site (residue number reindexed from 1): D162 H298 H332 V357 L359 D404 Y459 D495 K559
• Enzyme Commision number: 3.2.1.31: beta-glucuronidase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
• GO:0004566 beta-glucuronidase activity
• GO:0016798 hydrolase activity, acting on glycosyl bonds
• GO:0030246 carbohydrate binding

Biological Process

• GO:0005975 carbohydrate metabolic process

External links

• PDB: RCSB:5c71, PDBe:5c71, PDBj:5c71
• PDBsum: 5c71
• PubMed: 29146597
• UniProt: A7XS03