Structure of PDB 3rzf Chain A Binding Site BS01

Receptor Information
>3rzf Chain A (length=541) Species: 8355 (Xenopus laevis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EMKERLGTGGFGYVLRWIHQDTGEQVAIKQCRQELSPKNRERWCLEIQIM
KKLNHPNVVSAREVPDGLQKLAPNDLPLLAMEYCEGGDLRKYLNQFENCC
GLKEGPIRTLLSDISSALRYLHENRIIHRDLKPENIVLQPGPQRLIHKII
DLGYAKELDQGELCTEFVGTLQYLAPELLEQKKYTVTVDYWSFGTLAFEC
ITGFRPFLPNWQPVQWHGKVRIVVYDDLTGAVKFSSVLPTPNHLSGILAG
KLERWLQCMLMWHQRTDPQNPNVGCFQALDSILSLKLLSVMNMVSGRVHT
YPVTENENLQNLKSWLQQDTGIPEEEQELLQASGLALNSAQPLTQYVIDC
TVGDLIFLFDNRKISLPAHPESVSIVLQDPKRPLTYTHLRRVWGQIWQTI
RALKEDCARLLQGQRTSMVNLLRYNTELSKKKNSMTSEREVQALVDKMMA
LQTDSVDLQRNPTLDDLEEQARDLYRRLRERPRDQRTPGDSNDMVRLLIL
AIQSFEKRVILIYDQLSKTVVCKRKALELSPKVKEVMNLMR
Ligand information
Ligand IDXNM
InChIInChI=1S/C23H24ClN5O2/c24-19-5-1-17(2-6-19)21-9-10-25-23(27-21)26-20-7-3-18(4-8-20)22(31)29-13-11-28(12-14-29)15-16-30/h1-10,30H,11-16H2,(H,25,26,27)
InChIKeyHMSMXFYWPQNMCE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)C(=O)N4CCN(CC4)CCO)Cl
CACTVS 3.370OCCN1CCN(CC1)C(=O)c2ccc(Nc3nccc(n3)c4ccc(Cl)cc4)cc2
ACDLabs 12.01Clc1ccc(cc1)c2nc(ncc2)Nc3ccc(cc3)C(=O)N4CCN(CCO)CC4
FormulaC23 H24 Cl N5 O2
Name(4-{[4-(4-chlorophenyl)pyrimidin-2-yl]amino}phenyl)[4-(2-hydroxyethyl)piperazin-1-yl]methanone
ChEMBL
DrugBank
ZINCZINC000066165976
PDB chain3rzf Chain A Residue 676 [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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PDB3rzf Crystal structure of inhibitor of KappaB kinase Beta.
Resolution4.0 Å
Binding residue
(original residue number in PDB)		L21 V29 A42 M96 E97 Y98 C99 G102 D103 K106 V152
Binding residue
(residue number reindexed from 1)		L6 V14 A27 M81 E82 Y83 C84 G87 D88 K91 V137
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D145 K147 E149 N150 D166 T185
Catalytic site (residue number reindexed from 1) D130 K132 E134 N135 D151 T170
Enzyme Commision number 2.7.11.10: IkappaB 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:3rzf, PDBe:3rzf, PDBj:3rzf
PDBsum3rzf
PubMed21423167
UniProtQ6INT1

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