Structure of PDB 1k9f Chain A Binding Site BS02

Receptor Information
>1k9f 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]
GYEPCWLRYERKDQYSRLRFEEIVAKRTSPIFQAVVEELQKGLRSMMEIE
PQVVQEVNETANSIWLGTLEDEEFERPLEGTLVHPEGYVIRSDVDDGPFR
IYIIGKTDAGVLYGVFHFLRLLQMGENIAQLSIIEQPKNRLRMINHWDNM
DGSIERGYAGRSIFFVDDQFVKQNQRIKDYARLLASVGINAISINNVNVH
KTETKLITDHFLPDVAEVADIFRTYGIKTFLSINYASPIEIGGLPTADPL
DPEVRRWWKETAKRIYQYIPDFGGFVVKAPGPFTYGRDHAEGANMLAEAL
APFGGLVIWRCFVYNCQQDWRDRTTDRAKAAYDHFKPLDGQFRENVILQI
KNGPMDFQVREPVSPLFGAMPKTNQMMEVQITQEYTGQQKHLCFLIPQWK
EVLDFDTYAKGKGSEVKKVIDGSLFDYRYSGIAGVSNIGSDPNWTGHTLA
QANLYGFGRLAWNPDLSAEEIANEWVVQTFGDDSQVVETISWMLLSSWRI
YENYTSPLGVGWMVNPGHHYGPNVDGYEYSHWGTYHYADRDGIGVDRTVA
TGTGYTAQYFPENAAMYESLDTCPDELLLFFHHVPYTHRLHSGETVIQHI
YNTHFEGVEQAKQLRKRWEQLKGKIDEKRYHDVLERLTIQVEHAKEWRDV
INTYFYRKSGIDDQYGRKIYR
Ligand information
Ligand IDGCV
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-NRGGUMNKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COC1C(C(C(OC1C(=O)O)O)O)O
OpenEye OEToolkits 1.5.0CO[C@H]1[C@@H]([C@H]([C@H](O[C@@H]1C(=O)O)O)O)O
CACTVS 3.341CO[CH]1[CH](O)[CH](O)[CH](O)O[CH]1C(O)=O
CACTVS 3.341CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1C(O)=O
ACDLabs 10.04O=C(O)C1OC(O)C(O)C(O)C1OC
FormulaC7 H12 O7
Name4-O-methyl-alpha-D-glucopyranuronic acid;
4-O-METHYL-ALPHA-D-GLUCURONIC ACID;
4-O-methyl-D-glucuronic acid;
4-O-methyl-glucuronic acid
ChEMBLCHEMBL187785
DrugBankDB04303
ZINC
PDB chain1k9f Chain B Residue 3 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1k9f Crystal Structures of Geobacillus stearothermophilus {alpha}-Glucuronidase Complexed with Its Substrate and Products: MECHANISTIC IMPLICATIONS.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		W150 E158 R159 N201 K281 R318 F320 K359 E392
Binding residue
(residue number reindexed from 1)		W147 E155 R156 N198 K278 R310 F312 K351 E384
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
GO:2000886 glucuronoxylan 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:1k9f, PDBe:1k9f, PDBj:1k9f
PDBsum1k9f
PubMed14573597
UniProtQ09LY5|AGUA_GEOSE Xylan alpha-(1->2)-glucuronosidase (Gene Name=aguA)

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