Structure of PDB 4bie Chain A Binding Site BS01

Receptor Information
>4bie Chain A (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLEYDYEYDENGDRVVLGKGTYGIVYAGRDLSNQVRIAIKEIPELHEEIA
LHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSKWGPLKDNE
QTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLKISDFGTSK
RLAGEFTGTLQYMAPEIIDKGPRGYGKAADIWSLGCTIIEMATGKPPFYE
LGEPQAAMFKVGMFKVHPEIPESMSAEAKAFILKCFEPDPDKRACANDLL
VDEFLKV
Ligand information
Ligand IDIE6
InChIInChI=1S/C14H16N4O2S2/c1-9-8-11-10(4-6-16-14(11)18-9)12-2-3-13(21-12)22(19,20)17-7-5-15/h2-4,6,8,17H,5,7,15H2,1H3,(H,16,18)
InChIKeyAETIDEIXYCAWOW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1[nH]c2nccc(c3sc(cc3)[S](=O)(=O)NCCN)c2c1
ACDLabs 12.01O=S(=O)(c3sc(c1c2c(ncc1)nc(c2)C)cc3)NCCN
OpenEye OEToolkits 1.9.2Cc1cc2c(ccnc2[nH]1)c3ccc(s3)S(=O)(=O)NCCN
FormulaC14 H16 N4 O2 S2
NameN-(2-aminoethyl)-5-{2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-sulfonamide
ChEMBLCHEMBL3330172
DrugBank
ZINCZINC000095921116
PDB chain4bie Chain A Residue 1942 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bie Crystal Structures of Ask1-Inhibtor Complexes Provide a Platform for Structure Based Drug Design.
Resolution2.36 Å
Binding residue
(original residue number in PDB)		G687 K688 G689 V694 A707 K709 Q756 V757 N808 L810 D822
Binding residue
(residue number reindexed from 1)		G18 K19 G20 V25 A38 K40 Q79 V80 N131 L133 D145
Annotation score1
Binding affinityMOAD: ic50=0.79uM
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 T159
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:4bie, PDBe:4bie, PDBj:4bie
PDBsum4bie
PubMed23776076
UniProtQ99683|M3K5_HUMAN Mitogen-activated protein kinase kinase kinase 5 (Gene Name=MAP3K5)

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