Structure of PDB 1j8v Chain A Binding Site BS01

Receptor Information

>1j8v Chain A (length=602) Species: 4513 (Hordeum vulgare)

DYVLYKDATKPVEDRVADLLGRMTLAEKIGQMTQIERLVATPDVLRDNFI
GSLLSGGGSVPRKGATAKEWQDMVDGFQKACMSTRLGIPMIYGIDAVHGQ
NNVYGATIFPHNVGLGATRDPYLVKRIGEATALEVRATGIQYAFAPCIAV
CRDPRWGRCYESYSEDRRIVQSMTELIPGLQGDVPKDFTSGMPFVAGKNK
VAACAKHFVGDGGTVDGINENNTIINREGLMNIHMPAYKNAMDKGVSTVM
ISYSSWNGVKMHANQDLVTGYLKDTLKFKGFVISDWEGIDRITTPAGSDY
SYSVKASILAGLDMIMVPNKYQQFISILTGHVNGGVIPMSRIDDAVTRIL
RVKFTMGLFENPYADPAMAEQLGKQEHRDLAREAARKSLVLLKNGKTSTD
APLLPLPKKAPKILVAGSHADNLGYQCGGWTIEWQGDTGRTTVGTTILEA
VKAAVDPSTVVVFAENPDAEFVKSGGFSYAIVAVGEHPYTETKGDNLNLT
IPEPGLSTVQAVCGGVRCATVLISGRPVVVQPLLAASDALVAAWLPGSEG
QGVTDALFGDFGFTGRLPRTWFKSVDQLPMNVGDAHYDPLFRLGYGLTTN
AT

Ligand information

• Ligand ID: LAM
• InChI: InChI=1S/C24H35NO17S/c26-5-10-13(29)16(32)17(33)24(41-10)43-21-15(31)12(7-28)40-23(19(21)35)42-20-14(30)11(6-27)39-22(18(20)34)38-9-3-1-8(2-4-9)25(36)37/h1-4,10-24,26-35H,5-7H2/t10-,11?,12-,13-,14?,15-,16+,17-,18?,19-,20?,21+,22?,23+,24+/m1/s1
• InChIKey: VWNONHZCCMYIGR-VGNFVTAUSA-N
• SMILES:
  OpenEye OEToolkits 1.7.5: c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)SC4C(C(C(C(O4)CO)O)O)O)O)O
  CACTVS 3.385: OCC1OC(Oc2ccc(cc2)[N+]([O-])=O)C(O)C(O[CH]3O[CH](CO)[CH](O)[CH](S[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)[CH]3O)C1O
  OpenEye OEToolkits 1.7.5: c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)S[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
  CACTVS 3.385: OCC1OC(Oc2ccc(cc2)[N+]([O-])=O)C(O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](S[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)C1O
  ACDLabs 11.02: [O-][N+](=O)c4ccc(OC3OC(CO)C(O)C(OC2OC(CO)C(O)C(SC1OC(C(O)C(O)C1O)CO)C2O)C3O)cc4
• Formula: C24 H35 N O17 S
• Name: 4'-NITROPHENYL-S-(BETA-D-GLUCOPYRANOSYL)-(1-3)-(3-THIO-BETA-D-GLUCOPYRANOSYL)-(1-3)-BETA-D-GLUCOPYRANOSIDE;
  4'-NITROPHENYL-3I-THIOLAMINARITRIOSIDE
• DrugBank: DB03990
• PDB chain: 1j8v Chain A Residue 621

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1j8v Structural basis for broad substrate specificity in higher plant beta-D-glucan glucohydrolases.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): G57 D95 R158 K206 H207 Y253 D285 W286 M316 W434 E491
• Binding residue (residue number reindexed from 1): G57 D95 R158 K206 H207 Y253 D285 W286 M316 W434 E491
• Annotation score: 1
• Binding affinity: MOAD: Ki=243.2uM

Enzymatic activity

• Catalytic site (original residue number in PDB): D285 E491
• Catalytic site (residue number reindexed from 1): D285 E491
• Enzyme Commision number: 3.2.1.21: beta-glucosidase.

Gene Ontology

Molecular Function

• GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
• GO:0016798 hydrolase activity, acting on glycosyl bonds

Biological Process

• GO:0005975 carbohydrate metabolic process

Cellular Component

• GO:0005576 extracellular region

External links

• PDB: RCSB:1j8v, PDBe:1j8v, PDBj:1j8v
• PDBsum: 1j8v
• PubMed: 12034895
• UniProt: Q9XEI3