Structure of PDB 6seb Chain A Binding Site BS01

Receptor Information
>6seb Chain A (length=989) Species: 1492190 (Arthrobacter sp. 32cB) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRSLELGAADIQDLESFEAGRGALPARAYLQSDAPRLSLNGEWQFRLSPG
SRVAPDDGWQLGEALNGFESLPVPSSWPMHGHGAPAYTNVQFPFAVEPPH
VPEANPIGDHLVVFEAGPEFFPHALLRFDGIESAGTVWLNGVELGTTRGS
RLAHEFDVSGILEQGENTLAVRVAQFSAASYVEDQDMWWLPGIFRDVTLQ
ARPAAGIDDVFVHAGYDHITGEGILKVEASRGGQAIDAVVRVPELALELA
AGTEVRVPAVEPWSAEVPKLYEAAVSAAGESVALQIGFRSIAIEDAQFKV
NGRRILLRGVNRHEHHPRLGRVVPRDVVEAELRLMKQHNINAIRTSHYPP
HPQFLALADQLGFYVVLECDLETHGFESAGWAQNPSDDPQWEDALVDRMR
RTVERDKNHASVVMWSLGNEAGTGRNLAAMSRWTKDRDPSRPIHYEGDWS
SEHVDVYSRMYASQAETALIGQGIEPALNDAALDARRRAMPFVLCEYVHA
MGNGPGGMSEYQALFEKYPRLMGGFVWEWLEHGITVSTADGVDHYGYGGD
FGEEVHDGNFVTDGLVDADRRPRPGLLDFKKVIEPLRIDVARDWTGFTLR
NGQDFADTSAFSFRYEVEADGGALDGGTVDVAPVAPQSETVVELPGSVAA
LAAGLSDGRPAVLTVRAVLGADSAWADAGHEVAWGQSVREPGAPVPPAPV
EPVQVQDSELTLGPVVFSRATGMPTSIGGVPVEKLGLTLWWAPTDNDLGR
EWGGADERPLATQWKDAGLNRLHTRLLGISANPGQDGGETLTVRTRVSAA
DKQYGVLVDYTWSTDGETVGLRTQVRRDGTWVNRGFEVEWARIGLEFVLG
EETELVSWFGQGPHQSYPDTGQGARAGWFSLPLAKMDVEYVRPQECGARS
GSRSAALQLGGRTLEICGDPFALTVRPYSQDVLDAAAHRPDLKADGRTYL
YVDHALRGVGTAACGPGVLEQYRLKPRDADFILTLKVRS
Ligand information
Ligand IDIPT
InChIInChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1
InChIKeyBPHPUYQFMNQIOC-NXRLNHOXSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
ACDLabs 10.04S(C(C)C)C1OC(C(O)C(O)C1O)CO
OpenEye OEToolkits 1.5.0CC(C)S[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
OpenEye OEToolkits 1.5.0CC(C)SC1C(C(C(C(O1)CO)O)O)O
CACTVS 3.341CC(C)S[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
FormulaC9 H18 O5 S
Name1-methylethyl 1-thio-beta-D-galactopyranoside;
ISOPROPYL-1-BETA-D-THIOGALACTOSIDE;
1-(ISOPROPYLTHIO)-BETA-GALACTOPYRANSIDE;
1-methylethyl 1-thio-beta-D-galactoside;
1-methylethyl 1-thio-D-galactoside;
1-methylethyl 1-thio-galactoside
ChEMBL
DrugBankDB01862
ZINCZINC000004261913
PDB chain6seb Chain A Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6seb Active Site Architecture and Reaction Mechanism Determination of Cold Adapted beta-d-galactosidase fromArthrobactersp. 32cB.
Resolution2.272 Å
Binding residue
(original residue number in PDB)		D207 E441 Y482 E517 H520 C985
Binding residue
(residue number reindexed from 1)		D186 E420 Y461 E496 H499 C964
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.23: beta-galactosidase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004565 beta-galactosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0030246 carbohydrate binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0005990 lactose catabolic process
GO:0009056 catabolic 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:6seb, PDBe:6seb, PDBj:6seb
PDBsum6seb
PubMed31484304
UniProtA0A023UGN9

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