Structure of PDB 1hkk Chain A Binding Site BS02

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 1391 [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)		Y141 Q145 A186 G187 Y190 D213
Binding residue
(residue number reindexed from 1)		Y120 Q124 A165 G166 Y169 D192
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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