Structure of PDB 2x1i Chain A Binding Site BS01

Receptor Information
>2x1i Chain A (length=497) Species: 56956 (Thermus brockianus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PCAYGLLLHPTSLPGPWGVGVLGEEARGFLRFLKEAGARYWQVLPLGPTG
YGDSPYQSFSAFAGNPYLIDLRPLVDRGFVRLEDPGFPEGRVDYGLLYAW
KWPALRAAFQGFRQKASPEEKEDFARFQEEEAWWLRDYALFMTLKSHHGG
LPWNAWPLALRTREERALKEAEASLAEEIAFHAFTQWLFFRQWGALKEEA
EALGIAFIGDMPIFVAEDSAEVWAHPEWFHLDEEGRPTVVAGVPPDYFSE
TGQRWGNPLYRWEVLEEEGFSFWIARLRKALELFHLVRIDHFRGFEAYWE
IPASCPTAVEGRWVKAPGEKLFARIQEAFGRIPILAEDLGVITPEVEALR
DRFGLPGMKVLQFAFDNGMENPFLPHNYPEHGRVVVYTGTHDNDTTLGWY
RTATPHERDFLKRYLADWGITFREEAEVPWALMRLGMASRARLAVYPVQD
VLALGSEARMNYPGRPSGNWAWRLRPGEIKEEHGERLLSLAEATGRV
Ligand information
Ligand IDINS
InChIInChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-
InChIKeyCDAISMWEOUEBRE-GPIVLXJGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1(C(C(C(C(C1O)O)O)O)O)O
ACDLabs 10.04OC1C(O)C(O)C(O)C(O)C1O
CACTVS 3.341O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
FormulaC6 H12 O6
Name1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE;
MYO-INOSITOL
ChEMBLCHEMBL1222251
DrugBankDB13178
ZINCZINC000100018867
PDB chain2x1i Chain A Residue 1503 [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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PDB2x1i Structural and Functional Analysis of Substrate Recognition by the 250S Loop in Amylomaltase from Thermus Brockianus.
Resolution2.36 Å
Binding residue
(original residue number in PDB)		C5 R42
Binding residue
(residue number reindexed from 1)		C2 R39
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D293 E340 D395
Catalytic site (residue number reindexed from 1) D290 E337 D392
Enzyme Commision number 2.4.1.25: 4-alpha-glucanotransferase.
Gene Ontology
Molecular Function
GO:0004134 4-alpha-glucanotransferase activity
GO:0016757 glycosyltransferase activity
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2x1i, PDBe:2x1i, PDBj:2x1i
PDBsum2x1i
PubMed21117235
UniProtQ2VJA0

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