Structure of PDB 3lcs Chain A Binding Site BS01

Receptor Information
>3lcs Chain A (length=304) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YCFAGKTSSISDLKEVPRKNITLIRGLGHGAFGEVYEGQVSGMPNDPSPL
QVAVKTLPEVCSEQDELDFLMEALIISKFNHQNIVRCIGVSLQSLPRFIL
LELMAGGDLKSFLRETRPRPSQPSSLAMLDLLHVARDIACGCQYLEENHF
IHRDIAARNCLLTCPGPGRVAKIGDFGMARDIYRAGYYRKGGCAMLPVKW
MPPEAFMEGIFTSKTDTWSFGVLLWEIFSLGYMPYPSKSNQEVLEFVTSG
GRMDPPKNCPGPVYRIMTQCWQHQPEDRPNFAIILERIEYCTQDPDVINT
ALPI
Ligand information
Ligand IDSTU
InChIInChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
InChIKeyHKSZLNNOFSGOKW-FYTWVXJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12C(C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC
CACTVS 3.341CN[CH]1C[CH]2O[C](C)([CH]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
CACTVS 3.341CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
ACDLabs 10.04O=C5NCc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC(NC)C8OC)C
OpenEye OEToolkits 1.5.0C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC
FormulaC28 H26 N4 O3
NameSTAUROSPORINE
ChEMBLCHEMBL388978
DrugBankDB02010
ZINCZINC000003814434
PDB chain3lcs Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3lcs Crystal structure of the ALK (anaplastic lymphoma kinase) catalytic domain.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		L1122 V1130 A1148 K1150 L1198 M1199 G1202 D1203 L1256
Binding residue
(residue number reindexed from 1)		L27 V35 A53 K55 L103 M104 G107 D108 L161
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D1249 A1251 R1253 N1254 D1270 R1279
Catalytic site (residue number reindexed from 1) D154 A156 R158 N159 D175 R184
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:3lcs, PDBe:3lcs, PDBj:3lcs
PDBsum3lcs
PubMed20632993
UniProtQ9UM73|ALK_HUMAN ALK tyrosine kinase receptor (Gene Name=ALK)

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