Structure of PDB 1z3w Chain A Binding Site BS01

Receptor Information

>1z3w Chain A (length=431)

QQAGTNTAENHPQLQSQQCTTSGGCKPLSTKVVLDSNWRWVHSTSGYTNC
YTGNEWDTSLCPDGKTCAANCALDGADYSGTYGITSTGTALTLKFVTGSN
VGSRVYLMADDTHYQLLKLLNQEFTFDVDMSNLPCGLNGALYLSAMDADG
GMSKYPGNKAGAKYGTGYCDSQCPKDIKFINGEANVGNWTETGSNTGTGS
YGTCCSEMDIWEANNDAAAFTPHPCTTTGQTRCSGDDCARNTGLCDGDGC
DFNSFRMGDKTFLGKGMTVDTSKPFTVVTQFLTNDNTSTGTLSEIRRIYI
QNGKVIQNSVANIPGVDPVNSITDNFCAQQKTAFGDTNWFAQKGGLKQMG
EALGNGMVLALSIWDDHAANMLWLDSDYPTDKDPSAPGVARGTCATTSGV
PSDVESQVPNSQVVFSNIKFGDIGSTFSGTS

Ligand information

• Ligand ID: IDC
• InChI: InChI=1S/C14H22N2O9/c17-3-5-12(9(21)10(22)13-15-1-2-16(5)13)25-14-11(23)8(20)7(19)6(4-18)24-14/h1-2,5-12,14,17-23H,3-4H2/t5-,6-,7-,8+,9-,10-,11-,12-,14+/m1/s1
• InChIKey: CSXOUJBOYXGFCL-OFKZETBZSA-N
• SMILES:
  CACTVS 3.341: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)c3nccn3[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
  OpenEye OEToolkits 1.5.0: c1cn2c(n1)C(C(C(C2CO)OC3C(C(C(C(O3)CO)O)O)O)O)O
  OpenEye OEToolkits 1.5.0: c1cn2c(n1)[C@@H]([C@H]([C@@H]([C@H]2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
  CACTVS 3.341: OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)c3nccn3[CH]2CO)[CH](O)[CH](O)[CH]1O
  ACDLabs 10.04: O(C2C(O)C(O)c1nccn1C2CO)C3OC(C(O)C(O)C3O)CO
• Formula: C14 H22 N2 O9
• Name: (5R,6R,7R,8S)-7,8-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl beta-D-glucopyranoside;
  5-HYDROXYMETHYL-5,6,7,8-TETRAHYDRO-IMIDAZO[1,2-A]PYRIDIN-6YL-7,8-DIOL-GLUCOPYRANOSIDE;
  IMIDAZOLE-DERIVED CELLOBIOSE;
  (5R,6R,7R,8S)-7,8-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl beta-D-glucoside;
  (5R,6R,7R,8S)-7,8-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl D-glucoside;
  (5R,6R,7R,8S)-7,8-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl glucoside
• DrugBank: DB02017
• ZINC: ZINC000032307676
• PDB chain: 1z3w Chain A Residue 600

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1z3w Structures of Phanerochaete chrysosporium Cel7D in complex with product and inhibitors
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): Q172 E212 H223 R240 D248 W373 Y378 R391
• Binding residue (residue number reindexed from 1): Q172 E212 H223 R240 D248 W373 Y378 R391
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): E207 D209 E212 H223
• Catalytic site (residue number reindexed from 1): E207 D209 E212 H223
• Enzyme Commision number: 3.2.1.-
  3.2.1.4: cellulase.

Gene Ontology

Molecular Function

• GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds

Biological Process

• GO:0005975 carbohydrate metabolic process

External links

• PDB: RCSB:1z3w, PDBe:1z3w, PDBj:1z3w
• PDBsum: 1z3w
• PubMed: 15819888
• UniProt: Q7LIJ0