Structure of PDB 4rdd Chain A Binding Site BS01

Receptor Information
>4rdd Chain A (length=267) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LYSRKEGQRQENKNKNRYKNILPFDHTRVVLHDGDPNEPVSDYINANIIM
PEFETKCNNSKPKKSYIATQGCLQNTVNDFWRMVFQENSRVIVMTTKEVE
RGKSKCVKYWPDEYALKEYGVMRVRNVKESAAHDYTLRELKLSKVGQGNT
ERTVWQYHFRTWPDHGVPSDPGGVLDFLEEVHHKQESIMDAGPVVVHCSA
GIGRTGTFIVIDILIDIIREKGVDCDIDVPKTIQMVRSQRSGMVQTEAQY
RFIYMAVQHYIETLQRR
Ligand information
Ligand ID3LU
InChIInChI=1S/C21H21N3O8S2/c25-18(17(34(30,31)32)13-7-3-1-4-8-13)22-16(21(28)29)19-23-15(20(26)27)14(12-33-19)11-24-9-5-2-6-10-24/h1-10,16-17,19,23H,11-12H2,(H3-,22,25,26,27,28,29,30,31,32)/p+1/t16-,17+,19+/m0/s1
InChIKeyUZIDEBFKNVWIPU-YQVWRLOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)[C@H](C(=O)N[C@@H]([C@@H]2NC(=C(CS2)C[n+]3ccccc3)C(=O)O)C(=O)O)S(=O)(=O)O
ACDLabs 12.01O=S(=O)(O)C(c1ccccc1)C(=O)NC(C(=O)O)C2SCC(=C(N2)C(=O)O)C[n+]3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(C(=O)NC(C2NC(=C(CS2)C[n+]3ccccc3)C(=O)O)C(=O)O)S(=O)(=O)O
CACTVS 3.385OC(=O)[CH](NC(=O)[CH](c1ccccc1)[S](O)(=O)=O)[CH]2NC(=C(CS2)C[n+]3ccccc3)C(O)=O
CACTVS 3.385OC(=O)[C@@H](NC(=O)[C@@H](c1ccccc1)[S](O)(=O)=O)[C@@H]2NC(=C(CS2)C[n+]3ccccc3)C(O)=O
FormulaC21 H22 N3 O8 S2
Name1-({(2R)-4-carboxy-2-[(R)-carboxy{[(2R)-2-phenyl-2-sulfoacetyl]amino}methyl]-3,6-dihydro-2H-1,3-thiazin-5-yl}methyl)pyr idinium;
Cefsulodin, bound form
ChEMBL
DrugBank
ZINCZINC000263621112
PDB chain4rdd Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4rdd Exploring the Existing Drug Space for Novel pTyr Mimetic and SHP2 Inhibitors.
Resolution1.601 Å
Binding residue
(original residue number in PDB)		Y279 I282 C459 S460 A461 I463 G464 R465 Q506 T507 Q510
Binding residue
(residue number reindexed from 1)		Y18 I21 C198 S199 A200 I202 G203 R204 Q245 T246 Q249
Annotation score1
Binding affinityMOAD: ic50=16.8uM
Enzymatic activity
Catalytic site (original residue number in PDB) D425 C459 R465 T466 Q506
Catalytic site (residue number reindexed from 1) D164 C198 R204 T205 Q245
Enzyme Commision number 3.1.3.48: protein-tyrosine-phosphatase.
Gene Ontology
Molecular Function
GO:0004725 protein tyrosine phosphatase activity
Biological Process
GO:0006470 protein dephosphorylation
GO:0016311 dephosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4rdd, PDBe:4rdd, PDBj:4rdd
PDBsum4rdd
PubMed26191366
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

[Back to BioLiP]