Structure of PDB 1ogg Chain A Binding Site BS01

Receptor Information
>1ogg Chain A (length=496) Species: 615 (Serratia marcescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRKAVIGYYFIPTNQINNYTETDTSVVPFPVSNITPAKAKQLTHINFSFL
DINSNLECAWDPATNDAKARDVVNRLTALKAHNPSLRIMFSIGGWYYSND
LGVSHANYVNAVKTPASRAKFAQSCVRIMKDYGFDGVDINWEYPQAAEVD
GFIAALQEIRTLLNQQTITDGRQALPYQLTIAGAGGAFFLSRYYSKLAQI
VAPLDYINLMTYDLAGPWEKVTNHQAALFGDAAGPTFYNALREANLGWSW
EELTRAFPSPFSLTVDAAVQQHLMMEGVPSAKIVMGVPFYGRAFKGVSGG
NGGQYSSHSTPGEDPYPSTDYWLVGCEECVRDKDPRIASYRQLEQMLQGN
YGYQRLWNDKTKTPYLYHAQNGLFVTYDDAESFKYKAKYIKQQQLGGVMF
WHLGQDNRNGDLLAALDRYFNAADYDDSQLDMGTGLRYTGVGPGNLPIMT
APAYVPGTTYAQGALVSYQGYVWQTKWGYITSAPGSDSAWLKVGRV
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 chain1ogg Chain A Residue 1501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1ogg Structure of the D142N Mutant of the Family 18 Chitinase Chib from Serratia Marcescens and its Complex with Allosamidin
Resolution1.97 Å
Binding residue
(original residue number in PDB)		Y10 F51 W97 N142 E144 M212 Y214 D215 Y292 M401 W403
Binding residue
(residue number reindexed from 1)		Y8 F49 W95 N140 E142 M210 Y212 D213 Y290 M399 W401
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.19,Ki=6.4uM
Enzymatic activity
Catalytic site (original residue number in PDB) D140 N142 E144 Y214
Catalytic site (residue number reindexed from 1) D138 N140 E142 Y212
Enzyme Commision number 3.2.1.14: chitinase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0008061 chitin binding
GO:0030246 carbohydrate binding
Biological Process
GO:0005975 carbohydrate metabolic 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:1ogg, PDBe:1ogg, PDBj:1ogg
PDBsum1ogg
PubMed14726210
UniProtP11797|CHIB_SERMA Chitinase B (Gene Name=chiB)

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