Structure of PDB 3wir Chain D Binding Site BS01

Receptor Information
>3wir Chain D (length=756) Species: 351627 (Caldicellulosiruptor saccharolyticus DSM 8903) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLSEREWLIEQDKLEASGKFETCFALTNGYIGIRGINEEVFCEETPGTY
IAGVFDKSTAQVTELVNLPNPIGLRIYINREFLNPLKCEILEFKRVLDLK
QGILYRKLRLKDVKGRITTIEGFRFVSMNNKNLIVQKYDVVCENYSAVLN
VESFIDATTVNSKDVPNDRVKHYEIDKKKDFADGIYLGITTKDKKYKVGI
ASSTKVLLNNQRCYFNRFTKDLGYIITENFEVEAKQGERYEIEKLTVLVS
SREKNVGDVFETCTNKLKEFETKSAEKLLFEHIEEYKRLWDVANIDIVGD
EVANKSVKFNIFHLISMANPEDEHVSLGAKGLHGEGYKGHVFWDTEIFML
PFYIYTNPAAAKAMLMYRYNLLDAARENARKNGYKGAQFPWESADTGEEE
TPKWGYDYLGNPVRIWTGDIEYHISADIAYAVMNYVRATDDIDFLLNYGS
EIIIETARFWASICKYNKEKGRYEINDVIGPDEFHEHCNNNAYTNYLAKW
NLLKASELCNLLLEKYPKYFEKLSKKINLSDEEPFVWQEIASKIYIPYHP
DKKLIEQFEGYFNLKDFVIKEYDQNNMPVWPEGVELDKLNNYQLIKQADV
VMLLYLLGEEFDDQTKKINYDYYEKRTMHKSSLSPSIYALMGVRVGETNR
AYINFMRTALTDLEDNQGNTHLGIHAASLGGTWQALVFGFGGISIEKDDV
LSVNPWLPEKWESLKFSIWWKGNLLDFKITKDNVEVKKRVEKGNVKLKIK
GQEAII
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 chain3wir Chain D Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wir Structural and mutational analysis of substrate recognition in kojibiose phosphorylase
Resolution2.05 Å
Binding residue
(original residue number in PDB)		Y337 F342 W343 D344 E483 K596 Q597
Binding residue
(residue number reindexed from 1)		Y337 F342 W343 D344 E483 K596 Q597
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) E483
Catalytic site (residue number reindexed from 1) E483
Enzyme Commision number 2.4.1.230: kojibiose phosphorylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0016757 glycosyltransferase activity
GO:0030246 carbohydrate binding
GO:0033831 kojibiose phosphorylase activity
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3wir, PDBe:3wir, PDBj:3wir
PDBsum3wir
PubMed24255995
UniProtA4XGP2

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