Structure of PDB 2xba Chain A Binding Site BS01

Receptor Information
>2xba Chain A (length=283) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NYCFAGKTSSISDLKEVPRKNITLIRGLVYEGQVSPLQVAVKTLPEVCSE
QDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFILLELMAGGDLKSFL
RETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHFIHRDIAARNCLLT
CPGPGRVAKIGDFGMARDIYAMLPVKWMPPEAFMEGIFTSKTDTWSFGVL
LWEIFSLGYMPYPSKSNQEVLEFVTSGGRMDPPKNCPGPVYRIMTQCWQH
QPEDRPNFAIILERIEYCTQDPDVINTALPIEY
Ligand information
Ligand ID571
InChIInChI=1S/C25H26N6O3/c1-29-11-13-30(14-12-29)19-9-7-18(8-10-19)24(33)26-23-20-15-31(16-21(20)27-28-23)25(34)22(32)17-5-3-2-4-6-17/h2-10,15,22,32H,11-14,16H2,1H3,(H,26,28,33)/p+1/t22-/m1/s1
InChIKeyFCLFBDYOCRVSHV-JOCHJYFZSA-O
SMILES
SoftwareSMILES
CACTVS 3.352CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3n[nH]c4C[N+](=Cc34)C(=O)[C@H](O)c5ccccc5
ACDLabs 10.04O=C([N+]4=Cc1c(nnc1NC(=O)c2ccc(cc2)N3CCN(C)CC3)C4)C(O)c5ccccc5
OpenEye OEToolkits 1.6.1CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4c([nH]n3)C[N+](=C4)C(=O)[C@@H](c5ccccc5)O
OpenEye OEToolkits 1.6.1CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4c([nH]n3)C[N+](=C4)C(=O)C(c5ccccc5)O
CACTVS 3.352CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3n[nH]c4C[N+](=Cc34)C(=O)[CH](O)c5ccccc5
FormulaC25 H27 N6 O3
Name5-[(2R)-2-hydroxy-2-phenylacetyl]-3-({[4-(4-methylpiperazin-1-yl)phenyl]carbonyl}amino)-1,6-dihydropyrrolo[3,4-c]pyrazol-5-ium
ChEMBL
DrugBank
ZINCZINC000058660952
PDB chain2xba 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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PDB2xba Crystal Structures of Anaplastic Lymphoma Kinase in Complex with ATP Competitive Inhibitors.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		A1148 K1150 L1196 E1197 L1198 M1199 A1200 G1202 R1253 L1256 Y1401
Binding residue
(residue number reindexed from 1)		A40 K42 L88 E89 L90 M91 A92 G94 R145 L148 Y283
Annotation score1
Binding affinityMOAD: Ki=23.68nM
PDBbind-CN: -logKd/Ki=7.63,Ki=23.68nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1249 A1251 R1253 N1254 D1270
Catalytic site (residue number reindexed from 1) D141 A143 R145 N146 D162
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:2xba, PDBe:2xba, PDBj:2xba
PDBsum2xba
PubMed20695522
UniProtQ9UM73|ALK_HUMAN ALK tyrosine kinase receptor (Gene Name=ALK)

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