Structure of PDB 1kwk Chain A Binding Site BS01

Receptor Information
>1kwk Chain A (length=644) Species: 274 (Thermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLGVCYYPEHWPKERWKEDARRMREAGLSHVRIGEFAWALLEPEPGRLEW
GWLDEAIATLAAEGLKVVLGTPTATPPKWLVDRYPEILPVDREGRRRRFG
GRRHYCFSSPVYREEARRIVTLLAERYGGLEAVAGFQTDNEYGCHDTVRC
YCPRCQEAFRGWLEARYGTIEALNEAWGTAFWSQRYRSFAEVELPHLTVA
EPNPSHLLDYYRFASDQVRAFNRLQVEILRAHAPGKFVTHNFMGFFTDLD
AFALAQDLDFASWDSYPLGFTDLMPLPPEEKLRYARTGHPDVAAFHHDLY
RGVGRGRFWVMEQQPGPVNWAPHNPSPAPGMVRLWTWEALAHGAEVVSYF
RWRQAPFAQEQMHAGLHRPDSAPDQGFFEAKRVAEELAALALPPVAQAPV
ALVFDYEAAWIYEVQPQGAEWSYLGLVYLFYSALRRLGLDVDVVPPGASL
RGYAFAVVPSLPIVREEALEAFREAEGPVLFGPRSGSKTETFQIPKELPP
GPLQALLPLKVVRVESLPPGLLEVAEGALGRFPLGLWREWVEAPLKPLLT
FQDGKGALYREGRYLYLAAWPSPELAGRLLSALAAEAGLKVLSLPEGLRL
RRRGTWVFAFNYGPEAVEAPASEGARFLLGSRRVGPYDLAVWEE
Ligand information
Ligand IDGAL
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-FPRJBGLDSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.7.2C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.370OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01OC1C(O)C(OC(O)C1O)CO
OpenEye OEToolkits 1.7.2C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
FormulaC6 H12 O6
Namebeta-D-galactopyranose;
beta-D-galactose;
D-galactose;
galactose
ChEMBLCHEMBL300520
DrugBank
ZINCZINC000002597049
PDB chain1kwk Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1kwk Trimeric crystal structure of the glycoside hydrolase family 42 beta-galactosidase from Thermus thermophilus A4 and the structure of its complex with galactose.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F36 R102 N140 E141 Y266 E312 W320 F350 E360 H363
Binding residue
(residue number reindexed from 1)		F36 R102 N140 E141 Y266 E312 W320 F350 E360 H363
Annotation score4
Enzymatic activity
Enzyme Commision number 3.2.1.23: beta-galactosidase.
Gene Ontology
Molecular Function
GO:0004565 beta-galactosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006012 galactose metabolic process
Cellular Component
GO:0009341 beta-galactosidase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1kwk, PDBe:1kwk, PDBj:1kwk
PDBsum1kwk
PubMed12215416
UniProtO69315|BGAL_THETH Beta-galactosidase

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