Structure of PDB 5d7a Chain B Binding Site BS01

Receptor Information
>5d7a Chain B (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEIDLSALRDPAGIFELVELVGNGTYGQVYKGRHVKTGQLAAIKVMDVTG
DEEEEIKQEINMLKKYSHHRNIATYYGAFIKKNPPGMDDQLWLVMEFCGA
GSVTDLIKNTKGNTLKEEWIAYICREILRGLSHLHQHKVIHRDIKGQNVL
LTENAEVKLVDFGVNTFIGTPYWMAPEVIACDENPDATYDFKSDLWSLGI
TAIEMAEGAPPLCDMHPMRALFLIPRNPAPRLKSKKWSKKFQSFIESCLV
KNHSQRPATEQLMKHPFIRDQPNERQVRIQLKDHID
Ligand information
Ligand ID58C
InChIInChI=1S/C21H21N5O2/c27-15-5-7-16(8-6-15)28-19-3-1-2-13-11-22-21(26-20(13)19)25-14-4-9-17-18(10-14)24-12-23-17/h1-4,9-12,15-16,27H,5-8H2,(H,23,24)(H,22,25,26)/t15-,16+
InChIKeyFYWRWBSYRGSWIQ-IYBDPMFKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc2cnc(nc2c(c1)OC3CCC(CC3)O)Nc4ccc5c(c4)nc[nH]5
CACTVS 3.385O[CH]1CC[CH](CC1)Oc2cccc3cnc(Nc4ccc5[nH]cnc5c4)nc23
ACDLabs 12.01c12cccc(c1nc(nc2)Nc4ccc3c(ncn3)c4)OC5CCC(CC5)O
CACTVS 3.385O[C@H]1CC[C@H](CC1)Oc2cccc3cnc(Nc4ccc5[nH]cnc5c4)nc23
FormulaC21 H21 N5 O2
Namecis-4-{[2-(1H-benzimidazol-5-ylamino)quinazolin-8-yl]oxy}cyclohexanol
ChEMBLCHEMBL4776173
DrugBank
ZINC
PDB chain5d7a Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5d7a TNIK inhibition abrogates colorectal cancer stemness
Resolution2.9 Å
Binding residue
(original residue number in PDB)		V31 V39 A52 M105 E106 F107 C108 G111 D115 Q157 L160 V170
Binding residue
(residue number reindexed from 1)		V21 V29 A42 M95 E96 F97 C98 G101 D105 Q147 L150 V160
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D153 K155 Q157 N158 D171 T191
Catalytic site (residue number reindexed from 1) D143 K145 Q147 N148 D161 T170
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein 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:5d7a, PDBe:5d7a, PDBj:5d7a
PDBsum5d7a
PubMed27562646
UniProtQ9UKE5|TNIK_HUMAN TRAF2 and NCK-interacting protein kinase (Gene Name=TNIK)

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