Structure of PDB 2xb7 Chain A Binding Site BS01

Receptor Information
>2xb7 Chain A (length=286) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NYCFAGKTSSISDLKEVPRKNITLIRGLGHGAFGEVYEGQVSPLQVAVKT
LPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAG
GDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIA
ARNCLLTCPGPGRVAKIGDFGMAAMLPVKWMPPEAFMEGIFTSKTDTWSF
GVLLWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQC
WQHQPEDRPNFAIILERIEYCTQDPDVINTALPIEY
Ligand information
Ligand IDGUI
InChIInChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)
InChIKeyQQWUGDVOUVUTOY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(c1ccccc1Nc2nc(ncc2Cl)Nc3ccc(cc3OC)N5CCC(N4CCN(CC4)C)CC5)C(C)C
OpenEye OEToolkits 1.6.1CC(C)S(=O)(=O)c1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCC(CC4)N5CCN(CC5)C)Cl
CACTVS 3.352COc1cc(ccc1Nc2ncc(Cl)c(Nc3ccccc3[S](=O)(=O)C(C)C)n2)N4CCC(CC4)N5CCN(C)CC5
FormulaC30 H40 Cl N7 O3 S
Name5-CHLORO-N-[2-METHOXY-4-[4-(4-METHYLPIPERAZIN-1-YL)PIPERIDIN-1-YL]PHENYL]-N'-(2-PROPAN-2-YLSULFONYLPHENYL)PYRIMIDINE-2,4-DIAMINE;
4-[1-(4-{[5-CHLORO-4-({2-[(1-METHYLETHYL)SULFONYL]PHENYL}AMINO)PYRIMIDIN-2-YL]AMINO}-3-METHOXYPHENYL)PIPERIDIN-4-YL]-1-METHYLPIPERAZIN-1-IUM
ChEMBLCHEMBL509032
DrugBank
ZINCZINC000055760827
PDB chain2xb7 Chain A Residue 1501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xb7 Crystal Structures of Anaplastic Lymphoma Kinase in Complex with ATP Competitive Inhibitors.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L1122 H1124 V1130 A1148 K1150 M1199 G1202 E1210 L1256
Binding residue
(residue number reindexed from 1)		L28 H30 V36 A47 K49 M98 G101 E109 L155
Annotation score1
Binding affinityMOAD: Ki=0.65nM
PDBbind-CN: -logKd/Ki=9.19,Ki=0.65nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1249 A1251 R1253 N1254 D1270
Catalytic site (residue number reindexed from 1) D148 A150 R152 N153 D169
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0004714 transmembrane receptor protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation
GO:0007169 cell surface receptor protein tyrosine kinase signaling pathway
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2xb7, PDBe:2xb7, PDBj:2xb7
PDBsum2xb7
PubMed20695522
UniProtQ9UM73|ALK_HUMAN ALK tyrosine kinase receptor (Gene Name=ALK)

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