Structure of PDB 4ru1 Chain B Binding Site BS01

Receptor Information
>4ru1 Chain B (length=288) Species: 351607 (Acidothermus cellulolyticus 11B) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTPHLTIAMITHQQPGDTFWDIIRKGALAAAAKDNVTLKYSNDPDSTKEA
VLIQDAVNAKVDGIAVTIPDPPALIPAIKQAVAAGIPVVAFNAGIDQWKE
SGALMYFGQDETVAGQAAGARATSEGFKHVLCVLQAQGQVQLESRCNGVQ
QTFKGQYTKLYVNGADQPSVRTTIAAKLKQDPSIDLVITLGAPIAQLAIQ
AVKDAGSNAKIATFDFNTQVPAEIENGQLQWAIDQQPYVEGYEAVDSLWL
YITNGDTIGGGEAVKTGPFFVDKSNVAAVAKFAERGTR
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 chain4ru1 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ru1 Crystal structure of carbohydrate transporter ACEI_1806 from Acidothermus cellulolyticus, TARGET EFI-510965.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		H57 D62 W65 N137 Q180 Q186 R190 L235 D260 Q280
Binding residue
(residue number reindexed from 1)		H12 D17 W20 N92 Q135 Q141 R145 L190 D215 Q235
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0030246 carbohydrate binding
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space

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Molecular Function
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Cellular Component
External links
PDB RCSB:4ru1, PDBe:4ru1, PDBj:4ru1
PDBsum4ru1
PubMed
UniProtA0LVW8

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