Structure of PDB 6oyt Chain D Binding Site BS01

Receptor Information
>6oyt Chain D (length=253) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MESDLLEYDYEYDENGDRVVLGKGTYGIVYAGRDLSNQVRIAIKEIPERS
QPLHEEIALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSK
WGPLKDNEQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLK
ISDFGTSKRLAGTLQYMAPEIIYGKAADIWSLGCTIIEMATGKPPFYEPQ
AAMFKVGMFKVHPEIPESMSAEAKAFILKCFEPDPDKRACANDLLVDEFL
KHH
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 D Residue 1002 [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)		L21 G22 V29 A42 K44 M85 E86 Q87 V88 P89 G90 L141 D153
Annotation score1
Binding affinityBindingDB: IC50=20nM
Enzymatic activity
Catalytic site (original residue number in PDB) D803 K805 D807 N808 D822 T842
Catalytic site (residue number reindexed from 1) D134 K136 D138 N139 D153 T163
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

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Molecular Function
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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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