Structure of PDB 2hz4 Chain B Binding Site BS01
Receptor Information
>2hz4 Chain B (length=261) Species:
9606
(Homo sapiens) [
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DKWEMERTDITMKHKLGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEA
AVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLDYLRECNRQEVNA
VVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRL
MTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGM
SPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFA
EIHQAFETMFQ
Ligand information
Ligand ID
4ST
InChI
InChI=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
InChIKey
KIZWKTROWIIMNN-FYTWVXJKSA-N
SMILES
Software
SMILES
CACTVS 3.341
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8CCCCc8n2c7c35
OpenEye OEToolkits 1.5.0
C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4c(c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)CCCC4)NC)OC
OpenEye OEToolkits 1.5.0
CC12C(C(CC(O1)n3c4c(c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)CCCC4)NC)OC
ACDLabs 10.04
O=C4NCc3c2c1ccccc1n7c2c5n(c6c(c5c34)CCCC6)C8OC7(C)C(OC)C(NC)C8
CACTVS 3.341
CN[CH]1C[CH]2O[C](C)([CH]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8CCCCc8n2c7c35
Formula
C28 H30 N4 O3
Name
1,2,3,4-TETRAHYDROGEN-STAUROSPORINE;
AFN941
ChEMBL
DrugBank
ZINC
ZINC000022066862
PDB chain
2hz4 Chain B Residue 501 [
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Receptor-Ligand Complex Structure
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PDB
2hz4
Structural biology contributions to the discovery of drugs to treat chronic myelogenous leukaemia.
Resolution
2.8 Å
Binding residue
(original residue number in PDB)
L248 V256 A269 K271 F317 M318 R367 L370 D381
Binding residue
(residue number reindexed from 1)
L16 V19 A32 K34 F80 M81 R130 L133 D144
Annotation score
1
Enzymatic activity
Catalytic site (original residue number in PDB)
D363 A365 R367 N368 D381 P402
Catalytic site (residue number reindexed from 1)
D126 A128 R130 N131 D144 P165
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
View graph for
Molecular Function
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Biological Process
External links
PDB
RCSB:2hz4
,
PDBe:2hz4
,
PDBj:2hz4
PDBsum
2hz4
PubMed
17164530
UniProt
P00519
|ABL1_HUMAN Tyrosine-protein kinase ABL1 (Gene Name=ABL1)
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