Structure of PDB 7yaw Chain C Binding Site BS01

Receptor Information
>7yaw Chain C (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FVQIKFDDLQFFENCGGGSFGSVYRAKWISQDKEVAVKKLLKIEKEAEIL
SVLSHRNIIQFYGVILEPPNYGIVTEYASLGSLYDYINSNRSEEMDMDHI
MTWATDVAKGMHYLHMEAPVKVIHRDLKSRNVVIAADGVLKICDFGASRF
HNHTTHSLVGTFPWMAPEVIQSLPVSETCDTYSYGVVLWEMLTREVPFKG
LEGLQVAWLVVEKNERLTIPSSCPRSFAELLHQCWEADAKKRPSFKQIIS
ILESMSNDTSLPDKCNSFLHNKAEWRCEIEATLERLKKLER
Ligand information
Ligand IDIGS
InChIInChI=1S/C32H28F2N8O4S/c1-2-28(43)35-14-7-15-46-32-24-17-22(18-36-31(24)38-39-32)27-19-42(41-37-27)30-25(33)12-13-26(29(30)34)40-47(44,45)23-11-6-10-21(16-23)20-8-4-3-5-9-20/h3-6,8-13,16-19,40H,2,7,14-15H2,1H3,(H,35,43)(H,36,38,39)
InChIKeyCWIXDXZUNUCBPW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(=O)NCCCOc1n[nH]c2ncc(cc12)c3cn(nn3)c4c(F)ccc(N[S](=O)(=O)c5cccc(c5)c6ccccc6)c4F
OpenEye OEToolkits 2.0.7CCC(=O)NCCCOc1c2cc(cnc2[nH]n1)c3cn(nn3)c4c(ccc(c4F)NS(=O)(=O)c5cccc(c5)c6ccccc6)F
FormulaC32 H28 F2 N8 O4 S
Name~{N}-[3-[[5-[1-[2,6-bis(fluoranyl)-3-[(3-phenylphenyl)sulfonylamino]phenyl]-1,2,3-triazol-4-yl]-1~{H}-pyrazolo[3,4-b]pyridin-3-yl]oxy]propyl]propanamide
ChEMBL
DrugBank
ZINC
PDB chain7yaw Chain C 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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PDB7yaw Rational Design of Covalent Kinase Inhibitors by an Integrated Computational Workflow (Kin-Cov).
Resolution2.1 Å
Binding residue
(original residue number in PDB)		C22A V30 A43 K45 L57 S58 F68 I80 T82 Y84 A85 V140 C150 D151 F152 G153 F157 H158
Binding residue
(residue number reindexed from 1)		C15 V23 A36 K38 L50 S51 F61 I73 T75 Y77 A78 V133 C143 D144 F145 G146 F150 H151
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.25: mitogen-activated protein kinase kinase kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7yaw, PDBe:7yaw, PDBj:7yaw
PDBsum7yaw
PubMed37220641
UniProtQ9NYL2|M3K20_HUMAN Mitogen-activated protein kinase kinase kinase 20 (Gene Name=MAP3K20)

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