Structure of PDB 6oyt Chain C Binding Site BS01

Receptor Information
>6oyt Chain C (length=236) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEYDYEYDENGDRVVLGKGTYGIVYAGRDLSNQVRIAIKEIPERDSRYSQ
PLHEEIALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSKW
GPLKDNEQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLKI
SDFGTSKRLLQYMAPEIIDKGPRGGKAADIWSLGCTIIEMATGKPPFHPE
IPESMSAEAKAFILKCFEPDPDKRACANDLLVDEFL
Ligand information
Ligand IDNJV
InChIInChI=1S/C24H24FN7O/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33)
InChIKeyYIDDLAAKOYYGJG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(c(cc1n2cc(nc2)C3CC3)C(=O)Nc4cccc(n4)c5nncn5C(C)C)F
ACDLabs 12.01c3(cc(c(n2cc(C1CC1)nc2)cc3C(Nc4nc(ccc4)c5n(cnn5)C(C)C)=O)C)F
CACTVS 3.385CC(C)n1cnnc1c2cccc(NC(=O)c3cc(n4cnc(c4)C5CC5)c(C)cc3F)n2
FormulaC24 H24 F N7 O
Name5-(4-cyclopropyl-1H-imidazol-1-yl)-2-fluoro-4-methyl-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}benzamide;
Selonsertib;
GS-4997
ChEMBLCHEMBL3916717
DrugBankDB14916
ZINCZINC000149387856
PDB chain6oyt Chain C Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6oyt Rational Design and Optimization of a Novel Class of Macrocyclic Apoptosis Signal-Regulating Kinase 1 Inhibitors.
Resolution2.824 Å
Binding residue
(original residue number in PDB)		L686 G687 V694 A707 K709 M754 E755 Q756 V757 P758 G759 L810 D822
Binding residue
(residue number reindexed from 1)		L16 G17 V24 A37 K39 M84 E85 Q86 V87 P88 G89 L140 D152
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.23,IC50=5.9nM
BindingDB: IC50=20nM
Enzymatic activity
Catalytic site (original residue number in PDB) D803 K805 D807 N808 D822
Catalytic site (residue number reindexed from 1) D133 K135 D137 N138 D152
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:6oyt, PDBe:6oyt, PDBj:6oyt
PDBsum6oyt
PubMed31710475
UniProtQ99683|M3K5_HUMAN Mitogen-activated protein kinase kinase kinase 5 (Gene Name=MAP3K5)

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