Structure of PDB 1ll4 Chain A Binding Site BS01
Receptor Information
>1ll4 Chain A (length=392) Species:
5501
(Coccidioides immitis) [
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GGFRSVVYFVNWAIYGRGHNPQDLKADQFTHILYAFANIRPSGEVYLSDT
WADTDKHYPGDKWDEPGNNVYGCIKQMYLLKKNNRNLKTLLSIGGWTYSP
NFKTPASTEEGRKKFADTSLKLMKDLGFDGIDIDWEYPEDEKQANDFVLL
LKACREALDAYSAKHPNGKKFLLTIASPAGPQNYNKLKLAEMDKYLDFWN
LMAYDFSGSWDKVSGHMSNVFPSTTKPESTPFSSDKAVKDYIKAGVPANK
IVLGMPLYGRAFASTDGIGTSFNGVGGGSWENGVWDYKDMPQQGAQVTEL
EDIAASYSYDKNKRYLISYDTVKIAGKKAEYITKNGMGGGMWWESSSDKT
GNESLVGTVVNGLGGTGKLEQRENELSYPESVYDNLKNGMPS
Ligand information
Ligand ID
AMI
InChI
InChI=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
InChIKey
MKJAYSJDHSEFRI-PVFLNQBWSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
CN(C)C1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O
OpenEye OEToolkits 1.5.0
CN(C)C1=NC2C(C(C(C2O1)CO)O)O
ACDLabs 10.04
N1=C(OC2C1C(O)C(O)C2CO)N(C)C
CACTVS 3.341
CN(C)C1=N[CH]2[CH](O)[CH](O)[CH](CO)[CH]2O1
CACTVS 3.341
CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)[C@@H]2O1
Formula
C9 H16 N2 O4
Name
ALLOSAMIZOLINE
ChEMBL
CHEMBL1230969
DrugBank
DB04404
ZINC
ZINC000033821203
PDB chain
1ll4 Chain A Residue 503 [
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Receptor-Ligand Complex Structure
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PDB
1ll4
THE STRUCTURE OF AN ALLOSAMIDIN COMPLEX WITH THE Coccidioides IMMITIS CHITINASE DEFINES A ROLE FOR A SECOND ACID RESIDUE IN SUBSTRATE-ASSISTED MECHANISM
Resolution
2.8 Å
Binding residue
(original residue number in PDB)
Y43 F71 D169 E171 M237 Y239 D240 Y293 W378
Binding residue
(residue number reindexed from 1)
Y8 F36 D134 E136 M202 Y204 D205 Y258 W343
Annotation score
1
Binding affinity
PDBbind-CN
: -logKd/Ki=7.22,Ki=60nM
Enzymatic activity
Catalytic site (original residue number in PDB)
D167 D169 E171 Y239
Catalytic site (residue number reindexed from 1)
D132 D134 E136 Y204
Enzyme Commision number
3.2.1.14
: chitinase.
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
Biological Process
GO:0000272
polysaccharide catabolic process
GO:0005975
carbohydrate metabolic process
GO:0006032
chitin catabolic process
Cellular Component
GO:0005576
extracellular region
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1ll4
,
PDBe:1ll4
,
PDBj:1ll4
PDBsum
1ll4
PubMed
12079386
UniProt
P0CB51
|CHI1_COCPS Endochitinase 1 (Gene Name=CTS1)
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