Structure of PDB 2g1t Chain D Binding Site BS03

Receptor Information
>2g1t Chain D (length=277) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHMSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKE
DTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIITEFMTYGNLLD
YLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENH
LVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAF
GVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRAC
WQWNPSDRPSFAEIHQAFETMFQESSI
Ligand information
Ligand ID112
InChIInChI=1S/C12H19N6O13P3S/c13-6(19)2-35-34(26,27)31-33(24,25)30-32(22,23)28-1-5-8(20)9(21)12(29-5)18-4-17-7-10(14)15-3-16-11(7)18/h3-5,8-9,12,20-21H,1-2H2,(H2,13,19)(H,22,23)(H,24,25)(H,26,27)(H2,14,15,16)/t5-,8-,9-,12-/m1/s1
InChIKeyZAOVTTQZIXCKOL-JJNLEZRASA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)CS[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)SCC(=O)N)O)O)N
CACTVS 3.341NC(=O)CS[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)SCC(=O)N)O)O)N
ACDLabs 10.04O=P(O)(SCC(=O)N)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC12 H19 N6 O13 P3 S
NameTHIOPHOSPHORIC ACID O-((ADENOSYL-PHOSPHO)PHOSPHO)-S-ACETAMIDYL-DIESTER
ChEMBL
DrugBank
ZINC
PDB chain2g1t Chain H Residue 1401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2g1t A SRC-like inactive conformation in the abl tyrosine kinase domain.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G250 G251 Q252 Y253 V256 A269 K271 F317 M318 N322 D363 R367 N368 L370
Binding residue
(residue number reindexed from 1)		G25 G26 Q27 Y28 V31 A44 K46 F92 M93 N97 D138 R142 N143 L145
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D363 A365 R367 N368 D381 P402
Catalytic site (residue number reindexed from 1) D138 A140 R142 N143 D156 P177
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:2g1t, PDBe:2g1t, PDBj:2g1t
PDBsum2g1t
PubMed16640460
UniProtP00519|ABL1_HUMAN Tyrosine-protein kinase ABL1 (Gene Name=ABL1)

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