Structure of PDB 4bib Chain A Binding Site BS01

Receptor Information
>4bib Chain A (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLEYDYEYDENGDRVVLGKGTYGIVYAGRDLSNQVRIAIKEIPELHEEIA
LHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSKWGPLKDNE
QTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLKISDFGTSK
REEFTGTLQYMAPEIIDKGPRGYGKAADIWSLGCTIIEMATGKPPFYELG
EPQAAMFKVGMFKVHPEIPESMSAEAKAFILKCFEPDPDKRACANDLLVD
EFLK
Ligand information
Ligand IDIEO
InChIInChI=1S/C15H16N4O2/c16-7-9-8-19-14-11(15(17)20)1-2-12(13(9)14)21-10-3-5-18-6-4-10/h1-2,8,10,18-19H,3-6H2,(H2,17,20)
InChIKeyLJQBAOLMNHGSQC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(c2c(c[nH]c2c1C(=O)N)C#N)OC3CCNCC3
ACDLabs 12.01O=C(N)c2ccc(OC1CCNCC1)c3c2ncc3C#N
CACTVS 3.385NC(=O)c1ccc(OC2CCNCC2)c3c1[nH]cc3C#N
FormulaC15 H16 N4 O2
Name3-cyano-4-(piperidin-4-yloxy)-1H-indole-7-carboxamide
ChEMBLCHEMBL3330171
DrugBank
ZINCZINC000095920689
PDB chain4bib Chain A Residue 1940 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bib Crystal Structures of Ask1-Inhibtor Complexes Provide a Platform for Structure Based Drug Design.
Resolution2.43 Å
Binding residue
(original residue number in PDB)		V694 A707 M754 Q756 V757 L810 S821 D822
Binding residue
(residue number reindexed from 1)		V25 A38 M77 Q79 V80 L133 S144 D145
Annotation score1
Binding affinityMOAD: ic50=0.63uM
PDBbind-CN: -logKd/Ki=6.60,IC50=0.25uM
Enzymatic activity
Catalytic site (original residue number in PDB) D803 K805 D807 N808 D822 T842
Catalytic site (residue number reindexed from 1) D126 K128 D130 N131 D145 T157
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:4bib, PDBe:4bib, PDBj:4bib
PDBsum4bib
PubMed23776076
UniProtQ99683|M3K5_HUMAN Mitogen-activated protein kinase kinase kinase 5 (Gene Name=MAP3K5)

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