Structure of PDB 5tiu Chain A Binding Site BS01

Receptor Information
>5tiu Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYLDRKLLTLEDKELGTVKKGYYQMKKVVKTVAVKILKALKDELLAEANV
MQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNIIE
LVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLSKALRADE
NYYKAQTHGKWPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPY
RGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVE
LRLRNYYYDVVNEGHH
Ligand information
Ligand ID7CU
InChIInChI=1S/C16H18N6O/c1-9(17)7-19-13-8-20-15(16(18)23)14(22-13)12-6-10-4-2-3-5-11(10)21-12/h2-6,8-9,21H,7,17H2,1H3,(H2,18,23)(H,19,22)/t9-/m0/s1
InChIKeyNYYIGJQYEWZYJP-VIFPVBQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H](CNc1cnc(c(n1)c2cc3ccccc3[nH]2)C(=O)N)N
CACTVS 3.385C[CH](N)CNc1cnc(C(N)=O)c(n1)c2[nH]c3ccccc3c2
CACTVS 3.385C[C@H](N)CNc1cnc(C(N)=O)c(n1)c2[nH]c3ccccc3c2
ACDLabs 12.01c1(ncc(nc1c2cc3c(n2)cccc3)NCC(C)N)C(=O)N
OpenEye OEToolkits 2.0.6CC(CNc1cnc(c(n1)c2cc3ccccc3[nH]2)C(=O)N)N
FormulaC16 H18 N6 O
Name5-{[(2S)-2-aminopropyl]amino}-3-(1H-indol-2-yl)pyrazine-2-carboxamide
ChEMBLCHEMBL3951922
DrugBank
ZINCZINC000584905415
PDB chain5tiu 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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PDB5tiu Carboxamide Spleen Tyrosine Kinase (Syk) Inhibitors: Leveraging Ground State Interactions To Accelerate Optimization.
Resolution1.49 Å
Binding residue
(original residue number in PDB)		L377 A400 M448 M450 A451 G454 P455 R498 L501 D512
Binding residue
(residue number reindexed from 1)		L15 A33 M75 M77 A78 G81 P82 R125 L128 D139
Annotation score1
Binding affinityMOAD: ic50=5nM
PDBbind-CN: -logKd/Ki=8.30,IC50=5nM
BindingDB: IC50=5.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) D494 A496 R498 N499 D512 K533
Catalytic site (residue number reindexed from 1) D121 A123 R125 N126 D139 K160
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:5tiu, PDBe:5tiu, PDBj:5tiu
PDBsum5tiu
PubMed27994755
UniProtP43405|KSYK_HUMAN Tyrosine-protein kinase SYK (Gene Name=SYK)

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