Structure of PDB 6vqm Chain B Binding Site BS01

Receptor Information
>6vqm Chain B (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTCLIGEKDLRLLEKLGDGSFGVVRRGEWDAPSGKTVSVAVKCLAMDDFI
REVNAMHSLDHRNLIRLYGVVLTPPMKMVTELAPLGSLLDRLRKHQGHFL
LGTLSRYAVQVAEGMGYLESKRFIHRDLAARNLLLATRDLVKIGDFGLMR
ALPQNDDHYVMQEHRKVPFAWCAPESLKTRTFSHASDTWMFGVTLWEMFT
YGQEPWIGLNGSQILHKIDKEGERLPRPEDCPQDIYNVMVQCWAHKPEDR
PTFVALRDFLLEAQPTD
Ligand information
Ligand IDR7P
InChIInChI=1S/C25H29N7O2/c1-14-5-7-18-20(9-14)29-25(33)30-21-11-26-24(31-23(18)21)28-19-8-6-17(10-22(19)34-4)32-12-15(2)27-16(3)13-32/h5-11,15-16,27H,12-13H2,1-4H3,(H,26,28,31)(H2,29,30,33)/t15-,16+
InChIKeyYEUMCRKFUPOKOM-IYBDPMFKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc-2c(c1)NC(=O)Nc3c2nc(nc3)Nc4ccc(cc4OC)N5C[C@H](N[C@H](C5)C)C
CACTVS 3.385COc1cc(ccc1Nc2ncc3NC(=O)Nc4cc(C)ccc4c3n2)N5C[C@H](C)N[C@H](C)C5
OpenEye OEToolkits 2.0.7Cc1ccc-2c(c1)NC(=O)Nc3c2nc(nc3)Nc4ccc(cc4OC)N5CC(NC(C5)C)C
CACTVS 3.385COc1cc(ccc1Nc2ncc3NC(=O)Nc4cc(C)ccc4c3n2)N5C[CH](C)N[CH](C)C5
ACDLabs 12.01COc1cc(ccc1Nc4ncc3NC(=O)Nc2cc(C)ccc2c3n4)N5CC(C)NC(C)C5
FormulaC25 H29 N7 O2
Name2-({4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl}amino)-9-methyl-5,7-dihydro-6H-pyrimido[5,4-d][1,3]benzodiazepin-6-one
ChEMBLCHEMBL4792672
DrugBank
ZINC
PDB chain6vqm Chain B Residue 401 [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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PDB6vqm Crystal Structure Analysis of human ACK1
Resolution2.87 Å
Binding residue
(original residue number in PDB)		L132 D134 V140 A156 L207 A208 G211 L259 D270
Binding residue
(residue number reindexed from 1)		L16 D18 V24 A40 L82 A83 G86 L134 D145
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D252 R256 N257 D270
Catalytic site (residue number reindexed from 1) D127 R131 N132 D145
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6vqm, PDBe:6vqm, PDBj:6vqm
PDBsum6vqm
PubMed
UniProtQ07912|ACK1_HUMAN Activated CDC42 kinase 1 (Gene Name=TNK2)

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