Structure of PDB 1u4d Chain B Binding Site BS01

Receptor Information
>1u4d Chain B (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTCLIGEKDLRLLEKLGDGSFGVVRRGEWDAPSGKTVSVAVKCLAMDDFI
REVNAMHSLDHRNLIRLYGVVLTPPMKMVTELAPLGSLLDRLRKHQLLGT
LSRYAVQVAEGMGYLESKRFIHRDLAARNLLLATRDLVKIGDFGLMRALP
QNDDHYVMQEHRKVPFAWCAPESLKTRTFSHASDTWMFGVTLWEMFTYGQ
EPWIGLNGSQILHKIDKEGERLPRPEDCPQDIYNVMVQCWAHKPEDRPTF
VALRDFLLEAQP
Ligand information
Ligand IDDBQ
InChIInChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)/b8-6-
InChIKeyJYRJOQGKGMHTOO-VURMDHGXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c[nH]c2c1/C(=C\3/C(=O)NC(=N3)N)/CCNC2=O
CACTVS 3.341NC1=N/C(C(=O)N1)=C2/CCNC(=O)c3[nH]ccc23
CACTVS 3.341NC1=NC(C(=O)N1)=C2CCNC(=O)c3[nH]ccc23
ACDLabs 10.04O=C1C(\N=C(N)N1)=C3\c2ccnc2C(=O)NCC3
OpenEye OEToolkits 1.5.0c1c[nH]c2c1C(=C3C(=O)NC(=N3)N)CCNC2=O
FormulaC11 H11 N5 O2
NameDEBROMOHYMENIALDISINE
ChEMBLCHEMBL255465
DrugBankDB04367
ZINCZINC000017836932
PDB chain1u4d Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1u4d Crystal Structures of the Phosphorylated and Unphosphorylated Kinase Domains of the Cdc42-associated Tyrosine Kinase ACK1.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L132 A156 K158 L207 A208 L259 D270
Binding residue
(residue number reindexed from 1)		L16 A40 K42 L82 A83 L131 D142
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D252 A254 R256 N257 D270 V292
Catalytic site (residue number reindexed from 1) D124 A126 R128 N129 D142 V164
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:1u4d, PDBe:1u4d, PDBj:1u4d
PDBsum1u4d
PubMed15308621
UniProtQ07912|ACK1_HUMAN Activated CDC42 kinase 1 (Gene Name=TNK2)

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