Structure of PDB 2hz4 Chain A Binding Site BS02

Receptor Information
>2hz4 Chain A (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KWEMERTDITMKHKLGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAA
VMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNAV
VLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLM
TGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMS
PYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAE
IHQAFETMFQES
Ligand information
Ligand ID4ST
InChIInChI=1S/C28H30N4O3/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/h5,7,9,11,17,20,26,29H,4,6,8,10,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
InChIKeyKIZWKTROWIIMNN-FYTWVXJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8CCCCc8n2c7c35
OpenEye OEToolkits 1.5.0C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4c(c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)CCCC4)NC)OC
OpenEye OEToolkits 1.5.0CC12C(C(CC(O1)n3c4c(c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)CCCC4)NC)OC
ACDLabs 10.04O=C4NCc3c2c1ccccc1n7c2c5n(c6c(c5c34)CCCC6)C8OC7(C)C(OC)C(NC)C8
CACTVS 3.341CN[CH]1C[CH]2O[C](C)([CH]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8CCCCc8n2c7c35
FormulaC28 H30 N4 O3
Name1,2,3,4-TETRAHYDROGEN-STAUROSPORINE;
AFN941
ChEMBL
DrugBank
ZINCZINC000022066862
PDB chain2hz4 Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2hz4 Structural biology contributions to the discovery of drugs to treat chronic myelogenous leukaemia.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y342 F497 Q498 S500
Binding residue
(residue number reindexed from 1)		Y104 F259 Q260 S262
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.47,IC50=3425nM
Enzymatic activity
Catalytic site (original residue number in PDB) D363 A365 R367 N368 D381 P402
Catalytic site (residue number reindexed from 1) D125 A127 R129 N130 D143 P164
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:2hz4, PDBe:2hz4, PDBj:2hz4
PDBsum2hz4
PubMed17164530
UniProtP00519|ABL1_HUMAN Tyrosine-protein kinase ABL1 (Gene Name=ABL1)

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