Structure of PDB 3ii1 Chain A Binding Site BS01

Receptor Information
>3ii1 Chain A (length=522) Species: 77133 (uncultured bacterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMQNPSVTISVNANAGRHPINPAVYGLAYATTATLADLNVPLHRYGGNNT
SRYNWQLNADNRGADWYFESIGEASSVAGERGDTFIANSQAAGAQAMITI
PTIGWVARLGANRSKLASFSIAKYGAQSGNDWQWFPDAGNGVLTSGQNVT
GNNPNDANTLVDSTFQQGWAQHLVSQWGTAAGGGLRYYILDNEPSIWFST
HRDVHPVGPTMDEIRDKMLDYGAKIKTVDPSALIVGPEEWGWSGYTLSGY
DQQYGGLHGWSFMPDRNNHGGWDYLPWLLDQLRQNNLSTGRRLLDVFSVH
YYPQGGEFGNDTSSAMQLRRNRSTRSLWDPNYIDETWINDKVQLIPRLKN
WVSTYYPGTLTAITEYNWGAESHINGATTQADILGIFGREGLDMAARWTT
PDTATPTYKAIKMYRNYDGNKSAFGDTSVTATAPNPDNVSAFAAVRSSDG
ALTVMVINKYLSGNTPATINLSNFTAQAQAQVWQLTAANTINHLSNVSLS
GSSLSLTLPAQSVTLLVIPAST
Ligand information
Ligand IDBGC
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1
InChIKeyWQZGKKKJIJFFOK-VFUOTHLCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.370OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
CACTVS 3.370OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
ACDLabs 12.01OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namebeta-D-glucopyranose;
beta-D-glucose;
D-glucose;
glucose
ChEMBLCHEMBL1614854
DrugBankDB02379
ZINCZINC000003833800
PDB chain3ii1 Chain A Residue 561 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3ii1 Structural characterization of the bifunctional glucanase-xylanase CelM2 reveals the metal effect and substrate-binding moiety
Resolution2.25 Å
Binding residue
(original residue number in PDB)		G75 N76 N220 E221 Y330 E393 W426
Binding residue
(residue number reindexed from 1)		G47 N48 N192 E193 Y302 E365 W398
Annotation score4
Enzymatic activity
Enzyme Commision number 3.2.1.4: cellulase.
External links