Structure of PDB 1ffq Chain A Binding Site BS01

Receptor Information
>1ffq Chain A (length=540) Species: 615 (Serratia marcescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAPGKPTIAWGNTKFAIVEVDQAATAYNNLVKVKNAADVSVSWNLWNGDT
GTTAKVLLNGKEAWSGPSTGSSGTANFKVNKGGRYQMQVALCNADGCTAS
DATEIVVADTDGSHLAPLKEPLLEKNKPYKQNSGKVVGSYFVEWGVYGRN
FTVDKIPAQNLTHLLYGFIPICGGNGINDSLKEIEGSFQALQRSCQGRED
FKVSIHDPFAALQKAQKGVTAWDDPYKGNFGQLMALKQAHPDLKILPSIG
GWTLSDPFFFMGDKVKRDRFVGSVKEFLQTWKFFDGVDIDWEFPGGKGAN
PNLGSPQDGETYVLLMKELRAMLDQLSVETGRKYELTSAISAGKDKIDKV
AYNVAQNSMDHIFLMSYDFYGAFDLKNLGHQTALNAPAWKPDTAYTTVNG
VNALLAQGVKPGKIVVGTAMYGRGWTGVNGYQNNIPFTGTATGPVKGTWE
NGIVDYRQIAGQFMSGEWQYTYDATAEAPYVFKPSTGDLITFDDARSVQA
KGKYVLDKQLGGLFSWEIDADNGDILNSMNASLGNSAGVQ
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 chain1ffq Chain A Residue 3 [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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PDB1ffq De novo purification scheme and crystallization conditions yield high-resolution structures of chitinase A and its complex with the inhibitor allosamidin.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y163 F191 W275 D313 E315 M388 D391 Y444 W539
Binding residue
(residue number reindexed from 1)		Y140 F168 W252 D290 E292 M365 D368 Y421 W516
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D311 D313 E315 Y390
Catalytic site (residue number reindexed from 1) D288 D290 E292 Y367
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1ffq, PDBe:1ffq, PDBj:1ffq
PDBsum1ffq
PubMed12554965
UniProtP07254|CHIA_SERMA Chitinase A (Gene Name=chiA)

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