Structure of PDB 6sec Chain A Binding Site BS01

Receptor Information
>6sec Chain A (length=988) 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
YVDHALRGVGTAACGPGVLEQYRLKPRDADFILTLKVR
Ligand information
Ligand ID145
InChIInChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-4-2-1-3-6(7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12-/m1/s1
InChIKeyKUWPCJHYPSUOFW-YBXAARCKSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04[O-][N+](=O)c2c(OC1OC(C(O)C(O)C1O)CO)cccc2
OpenEye OEToolkits 1.5.0c1ccc(c(c1)[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
CACTVS 3.341OC[C@H]1O[C@@H](Oc2ccccc2[N+]([O-])=O)[C@H](O)[C@@H](O)[C@H]1O
CACTVS 3.341OC[CH]1O[CH](Oc2ccccc2[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
FormulaC12 H15 N O8
Name2-nitrophenyl beta-D-galactopyranoside;
1-O-[O-NITROPHENYL]-BETA-D-GALACTOPYRANOSE;
2-nitrophenyl beta-D-galactoside;
2-nitrophenyl D-galactoside;
2-nitrophenyl galactoside
ChEMBLCHEMBL1229648
DrugBankDB01920
ZINCZINC000003860652
PDB chain6sec Chain A Residue 1104 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6sec Active Site Architecture and Reaction Mechanism Determination of Cold Adapted beta-d-galactosidase fromArthrobactersp. 32cB.
Resolution2.768 Å
Binding residue
(original residue number in PDB)
D207 E441 M481 Y482 E517 H520 W548 F581
Binding residue
(residue number reindexed from 1)
D186 E420 M460 Y461 E496 H499 W527 F560
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:6sec, PDBe:6sec, PDBj:6sec
PDBsum6sec
PubMed31484304
UniProtA0A023UGN9

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