Structure of PDB 4k2r Chain A Binding Site BS02

Receptor Information
>4k2r Chain A (length=551) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDPAAHLPFFYGSISRAEAEEHLKLAGMADGLFLLRQCLRSLGGYVLSLV
HDVRFHHFPIERQLNGTYAIAGGKAHCGPAELCEFYSRDPDGLPCNLRKP
CNRPSGLEPQPGVFDCLRDAMVRDYVRQTWKLEGEALEQAIISQAPQVEK
LIATTAHERMPWYHSSLTREEAERKLYSGAQTDGKFLLRPRKEQGTYALS
LIYGKTVYHYLISQDKAGKYCIPEGTKFDTLWQLVEYLKLKADGLIYCLK
EACPNSDKPRPMPMDTSVYESPYSDPEELKDKKLFLKRDNLLIADIELGC
GNFGSVRQGVYRMRKKQIDVAIKVLKQGTEKADTEEMMREAQIMHQLDNP
YIVRLIGVCQAEALMLVMEMAGGGPLHKFLVGKREEIPVSNVAELLHQVS
MGMKYLEEKNFVHRNLAARNVLLVNRHYAKISDFGLSWPLKWYAPECINF
RKFSSRSDVWSYGVTMWEALSYGQKPYKKMKGPEVMAFIEQGKRMECPPE
CPPELYALMSDCWIYKWEDRPDFLTVEQRMRACYYSLASKVEGGSGLEVL
F
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain4k2r Chain A Residue 702 [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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PDB4k2r Structural Basis for Activation of ZAP-70 by Phosphorylation of the SH2-Kinase Linker.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L344 V352 A367 K369 A417 P421 R465 N466 L468 D479
Binding residue
(residue number reindexed from 1)		L298 V306 A321 K323 A371 P375 R419 N420 L422 D433
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) N461 A463 R465 N466 D479
Catalytic site (residue number reindexed from 1) N415 A417 R419 N420 D433
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0001784 phosphotyrosine residue binding
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0004715 non-membrane spanning protein tyrosine kinase activity
GO:0005102 signaling receptor binding
GO:0005515 protein binding
GO:0005524 ATP binding
Biological Process
GO:0002250 adaptive immune response
GO:0002684 positive regulation of immune system process
GO:0006468 protein phosphorylation
GO:0006955 immune response
GO:0007169 cell surface receptor protein tyrosine kinase signaling pathway
GO:0016310 phosphorylation
GO:0018108 peptidyl-tyrosine phosphorylation
GO:0019722 calcium-mediated signaling
GO:0030154 cell differentiation
GO:0030217 T cell differentiation
GO:0035556 intracellular signal transduction
GO:0042110 T cell activation
GO:0042113 B cell activation
GO:0043366 beta selection
GO:0045059 positive thymic T cell selection
GO:0045060 negative thymic T cell selection
GO:0045061 thymic T cell selection
GO:0045087 innate immune response
GO:0045582 positive regulation of T cell differentiation
GO:0046632 alpha-beta T cell differentiation
GO:0046638 positive regulation of alpha-beta T cell differentiation
GO:0046641 positive regulation of alpha-beta T cell proliferation
GO:0050776 regulation of immune response
GO:0050850 positive regulation of calcium-mediated signaling
GO:0050852 T cell receptor signaling pathway
GO:0070489 T cell aggregation
GO:0072678 T cell migration
Cellular Component
GO:0001772 immunological synapse
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0005911 cell-cell junction
GO:0016020 membrane
GO:0031234 extrinsic component of cytoplasmic side of plasma membrane
GO:0042101 T cell receptor complex
GO:0045121 membrane raft

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4k2r, PDBe:4k2r, PDBj:4k2r
PDBsum4k2r
PubMed23530057
UniProtP43403|ZAP70_HUMAN Tyrosine-protein kinase ZAP-70 (Gene Name=ZAP70)

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