Structure of PDB 1hkk Chain A Binding Site BS01

Receptor Information
>1hkk Chain A (length=364) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKLVCYFTNWAQYRQGEARFLPKDLDPSLCTHLIYAFAGMTNHQLSTTEW
NDETLYQEFNGLKKMNPKLKTLLAIGGWNFGTQKFTDMVATANNRQTFVN
SAIRFLRKYSFDGLDLDWEYPGSQGSPAVDKERFTTLVQDLANAFQQEAQ
TSGKERLLLSAAVPAGQTYVDAGYEVDKIAQNLDFVNLMAYDFHGSWEKV
TGHNSPLYKRQEQSGAAASLNVDAAVQQWLQKGTPASKLILGMPTYGRSF
TLASSSDTRVGAPATGSGTPGPFTKEGGMLAYYEVCSWKGATKQRIQDQK
VPYIFRDNQWVGFDDVESFKTKVSYLKQKGLGGAMVWALDLDDFAGFSCN
QGRYPLIQTLRQEL
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 chain1hkk Chain A Residue 1388 [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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PDB1hkk Crystal Structures of Allosamidin Derivatives in Complex with Human Macrophage Chitinase.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		Y27 W99 D138 E140 M210 Y212 D213 Y267 W358
Binding residue
(residue number reindexed from 1)		Y6 W78 D117 E119 M189 Y191 D192 Y246 W337
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.40,IC50=40nM
Enzymatic activity
Catalytic site (original residue number in PDB) D136 D138 E140 Y212
Catalytic site (residue number reindexed from 1) D115 D117 E119 Y191
Enzyme Commision number 3.2.1.14: chitinase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0008061 chitin binding
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1hkk, PDBe:1hkk, PDBj:1hkk
PDBsum1hkk
PubMed12639956
UniProtQ13231|CHIT1_HUMAN Chitotriosidase-1 (Gene Name=CHIT1)

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