Structure of PDB 4xg3 Chain A Binding Site BS01

Receptor Information
>4xg3 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]
VYLDRKLLTLEDKELGTVKKGYYQMKKVVKTVAVKILKPALKDELLAEAN
VMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNII
ELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRAD
ENYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKP
YRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAV
ELRLRNYYYDVV
Ligand information
Ligand IDX3G
InChIInChI=1S/C23H28FN5O4S/c1-14-7-18(8-15(2)21(14)33-34(4,31)32)26-23-25-9-20(24)22(27-23)29-10-16(3)17(12-29)11-28-6-5-19(30)13-28/h7-10,12,19,30H,5-6,11,13H2,1-4H3,(H,25,26,27)/t19-/m1/s1
InChIKeyJEDIVKVRGQEZRX-LJQANCHMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1OS(=O)(=O)C)C)Nc2ncc(c(n2)n3cc(c(c3)CN4CCC(C4)O)C)F
CACTVS 3.385Cc1cn(cc1CN2CC[CH](O)C2)c3nc(Nc4cc(C)c(O[S](C)(=O)=O)c(C)c4)ncc3F
CACTVS 3.385Cc1cn(cc1CN2CC[C@@H](O)C2)c3nc(Nc4cc(C)c(O[S](C)(=O)=O)c(C)c4)ncc3F
ACDLabs 12.01O=S(=O)(Oc1c(cc(cc1C)Nc2ncc(F)c(n2)n3cc(c(c3)C)CN4CCC(O)C4)C)C
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1OS(=O)(=O)C)C)Nc2ncc(c(n2)n3cc(c(c3)CN4CC[C@H](C4)O)C)F
FormulaC23 H28 F N5 O4 S
Name4-{[5-fluoro-4-(3-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-4-methyl-1H-pyrrol-1-yl)pyrimidin-2-yl]amino}-2,6-dimethylphenyl methanesulfonate
ChEMBL
DrugBank
ZINCZINC000115870838
PDB chain4xg3 Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xg3 Crystal structures of spleen tyrosine kinase in complex with novel inhibitors: structural insights for design of anticancer drugs
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L377 V385 A400 M448 M450 A451 G454 P455 K458 R498 L501 D512
Binding residue
(residue number reindexed from 1)		L15 V18 A33 M76 M78 A79 G82 P83 K86 R126 L129 D140
Annotation score1
Binding affinityMOAD: ic50=17.5nM
PDBbind-CN: -logKd/Ki=7.76,IC50=17.5nM
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512 K533
Catalytic site (residue number reindexed from 1) D122 A124 R126 N127 D140 K161
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:4xg3, PDBe:4xg3, PDBj:4xg3
PDBsum4xg3
PubMed27504936
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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