Structure of PDB 1l8n Chain A Binding Site BS03

Receptor Information
>1l8n Chain A (length=671) Species: 1422 (Geobacillus stearothermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GYEPCWLRYERKDQYSRLRFEEIVAKRTSPIFQAAVEELQKGLRSMMEIE
PQVVQEVNETANSIWLGTLEDEEFERPLEGTLVHPEGYVIRSDVDPFRIY
IIGKTDAGVLYGVFHFLRLLQMGENIAQLSIIEQPKNRLRMINHWDNMDG
SIERGYAGRSIFFVDDQFVNQRIKDYARLLASVGINAISINNVNVHKTET
KLITDHFLPDVAEVADIFRTYGIKTFLSINYASPIEIGGLPTADPLDPEV
RWWWKETAKRIYQYIPDFGGFVVKADSEFRPGPFTYGRDHAEGANMLAEA
LAPFGGLVIWRCFVYNCQQDWRDRTTDRAKAAYDHFKPLDGQFRENVILQ
IKNGPMDFQVREPVSPLFGAMPKTNQMMEVQITQEYTGQQKHLCFLIPQW
KEVLDFDTYAKGKGSEVKKVIDGSLFDYRYSGIAGVSNIGSDPNWTGHTL
AQANLYGFGRLAWNPDLSAEEIANEWVVQTFGDDSQVVETISWMLLSSWR
IYENYTSPLGVGWMVNPGHHYGPNVDGYEYSHWGTYHYADRDGIGVDRTV
ATGTGYTAQYFPENAAMYESLDTCPDELLLFFHHVPYTHRLHSGETVIQH
IYNTHFEGVEQAKQLRKRWEQLKGKIDEKRYHDVLERLTIQVEHAKEWRD
VINTYFYRKSGIDDQYGRKIY
Ligand information
Ligand IDGCW
InChIInChI=1S/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2-5,7-9,12H,1H3,(H,10,11)/t2-,3-,4+,5+,7-/m1/s1
InChIKeyWGLLPAPKWFDHHV-RLZVPWTLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CO[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1C(=O)O)O)O)O
OpenEye OEToolkits 1.5.0COC1C(C(C(OC1C(=O)O)O)O)O
CACTVS 3.341CO[CH]1[CH](O)[CH](O)[CH](O)O[CH]1C(O)=O
ACDLabs 10.04O=C(O)C1OC(O)C(O)C(O)C1OC
CACTVS 3.341CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C(O)=O
FormulaC7 H12 O7
Name4-O-methyl-beta-D-glucopyranuronic acid;
4-O-METHYL-BETA-D-GLUCURONIC ACID;
4-O-methyl-D-glucuronic acid;
4-O-methyl-glucuronic acid
ChEMBL
DrugBankDB02722
ZINC
PDB chain1l8n 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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PDB1l8n Crystal Structures of Geobacillus stearothermophilus {alpha}-Glucuronidase Complexed with Its Substrate and Products: MECHANISTIC IMPLICATIONS.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		W150 E158 R159 N201 K281 R318 F320 K359 D364 E392
Binding residue
(residue number reindexed from 1)		W145 E153 R154 N194 K274 R311 F313 K352 D357 E385
Annotation score3
Enzymatic activity
Enzyme Commision number 3.2.1.131: xylan alpha-1,2-glucuronosidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0033939 xylan alpha-1,2-glucuronosidase activity
GO:0046559 alpha-glucuronidase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0045493 xylan catabolic process
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1l8n, PDBe:1l8n, PDBj:1l8n
PDBsum1l8n
PubMed14573597
UniProtQ8VVD2

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