Structure of PDB 1e6r Chain B Binding Site BS01

Receptor Information
>1e6r Chain B (length=497) Species: 615 (Serratia marcescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRKAVIGYYFIPTNQINNYTETDTSVVPFPVSNITPAKAKQLTHINFSFL
DINSNLECAWDPATNDAKARDVVNRLTALKAHNPSLRIMFSIGGWYYSND
LGVSHANYVNAVKTPASRAKFAQSCVRIMKDYGFDGVDIDWEYPQAAEVD
GFIAALQEIRTLLNQQTITDGRQALPYQLTIAGAGGAFFLSRYYSKLAQI
VAPLDYINLMTYDLAGPWEKVTNHQAALFGDAAGPTFYNALREANLGWSW
EELTRAFPSPFSLTVDAAVQQHLMMEGVPSAKIVMGVPFYGRAFKGVSGG
NGGQYSSHSTPGEDPYPSTDYWLVGCEECVRDKDPRIASYRQLEQMLQGN
YGYQRLWNDKTKTPYLYHAQNGLFVTYDDAESFKYKAKYIKQQQLGGVMF
WHLGQDNRNGDLLAALDRYFNAADYDDSQLDMGTGLRYTGVGPGNLPIMT
APAYVPGTTYAQGALVSYQGYVWQTKWGYITSAPGSDSAWLKVGRVA
Ligand information
Ligand IDAMI
InChIInChI=1S/C9H16N2O4/c1-11(2)9-10-5-7(14)6(13)4(3-12)8(5)15-9/h4-8,12-14H,3H2,1-2H3/t4-,5-,6-,7-,8+/m1/s1
InChIKeyMKJAYSJDHSEFRI-PVFLNQBWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)C1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O
OpenEye OEToolkits 1.5.0CN(C)C1=NC2C(C(C(C2O1)CO)O)O
ACDLabs 10.04N1=C(OC2C1C(O)C(O)C2CO)N(C)C
CACTVS 3.341CN(C)C1=N[CH]2[CH](O)[CH](O)[CH](CO)[CH]2O1
CACTVS 3.341CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)[C@@H]2O1
FormulaC9 H16 N2 O4
NameALLOSAMIZOLINE
ChEMBLCHEMBL1230969
DrugBankDB04404
ZINCZINC000033821203
PDB chain1e6r Chain B Residue 1502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1e6r Structural Insights Into the Catalytic Mechanism of a Family 18 Exo-Chitinase
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y10 F51 G96 W97 D142 E144 M212 Y214 D215 Y292 M401 W403
Binding residue
(residue number reindexed from 1)		Y8 F49 G94 W95 D140 E142 M210 Y212 D213 Y290 M399 W401
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D140 D142 E144 Y214
Catalytic site (residue number reindexed from 1) D138 D140 E142 Y212
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004568 chitinase activity
GO:0008061 chitin binding
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0030246 carbohydrate binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006032 chitin 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:1e6r, PDBe:1e6r, PDBj:1e6r
PDBsum1e6r
PubMed11481469
UniProtQ54276

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