Structure of PDB 4bid Chain A Binding Site BS01

Receptor Information
>4bid 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 IDIE8
InChIInChI=1S/C24H20N4O2/c25-12-22(16-5-2-1-3-6-16)30-18-11-20(23(27-13-18)17-8-10-29-15-17)21-14-28-24-19(21)7-4-9-26-24/h1-11,13-15,22H,12,25H2,(H,26,28)/t22-/m0/s1
InChIKeyGQBPIQNQRCHGPJ-QFIPXVFZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)[C@H](CN)Oc2cc(c(nc2)c3ccoc3)c4c[nH]c5c4cccn5
CACTVS 3.370NC[C@H](Oc1cnc(c2cocc2)c(c1)c3c[nH]c4ncccc34)c5ccccc5
ACDLabs 12.01n2cc(OC(c1ccccc1)CN)cc(c2c3ccoc3)c5c4cccnc4nc5
CACTVS 3.370NC[CH](Oc1cnc(c2cocc2)c(c1)c3c[nH]c4ncccc34)c5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(CN)Oc2cc(c(nc2)c3ccoc3)c4c[nH]c5c4cccn5
FormulaC24 H20 N4 O2
Name5-[(1R)-2-amino-1-phenylethoxy]-2-(furan-3-yl)-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine
ChEMBLCHEMBL3330168
DrugBank
ZINCZINC000095920830
PDB chain4bid Chain A Residue 4000 [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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PDB4bid Crystal Structures of Ask1-Inhibtor Complexes Provide a Platform for Structure Based Drug Design.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L686 G687 V694 A707 K709 V738 I752 M754 E755 V757 D807 N808 L810 D822
Binding residue
(residue number reindexed from 1)		L17 G18 V25 A38 K40 V61 I75 M77 E78 V80 D130 N131 L133 D145
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.10,IC50=7.94nM
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
View graph for
Biological Process
External links
PDB RCSB:4bid, PDBe:4bid, PDBj:4bid
PDBsum4bid
PubMed23776076
UniProtQ99683|M3K5_HUMAN Mitogen-activated protein kinase kinase kinase 5 (Gene Name=MAP3K5)

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