Structure of PDB 1ll4 Chain C Binding Site BS01

Receptor Information
>1ll4 Chain C (length=392) Species: 5501 (Coccidioides immitis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGFRSVVYFVNWAIYGRGHNPQDLKADQFTHILYAFANIRPSGEVYLSDT
WADTDKHYPGDKWDEPGNNVYGCIKQMYLLKKNNRNLKTLLSIGGWTYSP
NFKTPASTEEGRKKFADTSLKLMKDLGFDGIDIDWEYPEDEKQANDFVLL
LKACREALDAYSAKHPNGKKFLLTIASPAGPQNYNKLKLAEMDKYLDFWN
LMAYDFSGSWDKVSGHMSNVFPSTTKPESTPFSSDKAVKDYIKAGVPANK
IVLGMPLYGRAFASTDGIGTSFNGVGGGSWENGVWDYKDMPQQGAQVTEL
EDIAASYSYDKNKRYLISYDTVKIAGKKAEYITKNGMGGGMWWESSSDKT
GNESLVGTVVNGLGGTGKLEQRENELSYPESVYDNLKNGMPS
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 chain1ll4 Chain C Residue 503 [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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PDB1ll4 THE STRUCTURE OF AN ALLOSAMIDIN COMPLEX WITH THE Coccidioides IMMITIS CHITINASE DEFINES A ROLE FOR A SECOND ACID RESIDUE IN SUBSTRATE-ASSISTED MECHANISM
Resolution2.8 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 score1
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1ll4, PDBe:1ll4, PDBj:1ll4
PDBsum1ll4
PubMed12079386
UniProtP0CB51|CHI1_COCPS Endochitinase 1 (Gene Name=CTS1)

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