Structure of PDB 3bc9 Chain A Binding Site BS13

Receptor Information
>3bc9 Chain A (length=585) Species: 373903 (Halothermothrix orenii H 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLFLIESEPSTGASVSKNLTEIILIFSNDINKVSQLALTDLITDSDIQGI
DYNIEGNKVIINNFSLEPTCNYRLSYEVIDIYDNHLQGYIEFLVNQSNYP
QIPDQEVNHTILQAFYWEMNTGEYATEHPEEANLWNLLAERAPELAEAGF
TAVWLPPANKGMAGIHDVGYGTYDLWDLGEFDQKGTVRTKYGTKGELENA
IDALHNNDIKVYFDAVLNHRMGADYAETVLLDENSRDKPGQYIKAWTGFN
FPGRNGEYSNFTWNGQCFDGTDWDDYSKESGKYLFDEKSWDWTYNWDEDY
LMGADVDYENEAVQNDVIDWGQWIINNIDFDGFRLDAVKHIDYRFIDKWM
SAVQNSSNRDVFFVGEAWVEDVDDLKGFLDTVGNPDLRVFDFPLRSFFVD
MLNGAYMADLRNAGLVNSPGYENRAVTFVDNHDTDRDEGSYTVSIYSRKY
QAYAYILTRAEGVPTVYWKDYYIWEMKEGLDKLLTARRYYAYGPGYEVDN
NDADIYSYVRSGFPDVAGDGLVLMISDGTSGNVAGKWINSRQPDTEFYDL
TGHIKEHVTTDSEGYGNFKVIKSEDKGWSIWVPVE
Ligand information
Ligand IDACI
InChIInChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5+,6-,7-/m0/s1
InChIKeyXPHOBMULWMGEBA-VZFHVOOUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1=C([C@H]([C@@H]([C@H]([C@H]1N)O)O)O)CO
OpenEye OEToolkits 1.7.6C1=C(C(C(C(C1N)O)O)O)CO
CACTVS 3.370N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
CACTVS 3.370N[CH]1C=C(CO)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01OC1C(N)C=C(C(O)C1O)CO
FormulaC7 H13 N O4
Name6-AMINO-4-HYDROXYMETHYL-CYCLOHEX-4-ENE-1,2,3-TRIOL
ChEMBLCHEMBL1230806
DrugBankDB02120
ZINCZINC000005413017
PDB chain3bc9 Chain A Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bc9 Crystal Structure of the Polyextremophilic alpha-Amylase AmyB from Halothermothrix orenii: Details of a Productive Enzyme-Substrate Complex and an N Domain with a Role in Binding Raw Starch
Resolution1.35 Å
Binding residue
(original residue number in PDB)		D286 G317
Binding residue
(residue number reindexed from 1)		D272 G303
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D350 E380 D447
Catalytic site (residue number reindexed from 1) D336 E366 D433
Enzyme Commision number 3.2.1.98: glucan 1,4-alpha-maltohexaosidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0033927 glucan 1,4-alpha-maltohexaosidase activity
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3bc9, PDBe:3bc9, PDBj:3bc9
PDBsum3bc9
PubMed18387632
UniProtB8CZ54

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