Structure of PDB 3mow Chain A Binding Site BS01

Receptor Information
>3mow Chain A (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LYSRKEGQRQENKNKNRYKNILPFDHTRVVLHDGDPNEPVSDYINANIIM
PEKSYIATQGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWP
DEYALKEYGVMRVRNVKESAAHDYTLRELKLSKVGQGNTERTVWQYHFRT
WPDHGVPSDPGGVLDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVI
DILIDIIREKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYI
ETLQ
Ligand information
Ligand IDB2B
InChIInChI=1S/C34H54O12/c1-8-25(13-15-30(39)40)11-9-10-19(2)16-20(3)12-14-26(35)22(5)28(37)17-27(36)21(4)24(7)46-31(41)18-29(38)32(34(44)45)23(6)33(42)43/h11,13,15,19-22,24,26-27,29,35-36,38H,8-10,12,14,16-18H2,1-7H3,(H,39,40)(H,42,43)(H,44,45)/b15-13+,25-11+,32-23-/t19-,20-,21+,22-,24+,26-,27+,29+/m0/s1
InChIKeyAJNPGMLYFPAQEA-YYTMOYMQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC/C(=C\CC[C@H](C)C[C@@H](C)CC[C@@H]([C@H](C)C(=O)C[C@H]([C@H](C)[C@@H](C)OC(=O)C[C@H](/C(=C(\C)/C(=O)O)/C(=O)O)O)O)O)/C=C/C(=O)O
CACTVS 3.370CCC(=C\CC[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)C(/C(O)=O)=C(C)/C(O)=O)/C=C/C(O)=O
OpenEye OEToolkits 1.7.0CCC(=CCCC(C)CC(C)CCC(C(C)C(=O)CC(C(C)C(C)OC(=O)CC(C(=C(C)C(=O)O)C(=O)O)O)O)O)C=CC(=O)O
CACTVS 3.370CCC(=CCC[CH](C)C[CH](C)CC[CH](O)[CH](C)C(=O)C[CH](O)[CH](C)[CH](C)OC(=O)C[CH](O)C(C(O)=O)=C(C)C(O)=O)C=CC(O)=O
ACDLabs 12.01O=C(OC(C)C(C)C(O)CC(=O)C(C)C(O)CCC(C)CC(C)CC\C=C(\C=C\C(=O)O)CC)CC(O)C(=C(\C(=O)O)C)\C(=O)O
FormulaC34 H54 O12
Name(2Z)-2-[(1R)-3-{[(1R,2S,3R,6S,7S,10S,12S,15E,17E)-18-carboxy-16-ethyl-3,7-dihydroxy-1,2,6,10,12-pentamethyl-5-oxooctade ca-15,17-dien-1-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid;
tautomycetin analogue TTNB1B
ChEMBL
DrugBank
ZINCZINC000098208689
PDB chain3mow Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3mow Crystal structure of SHP2 in complex with a tautomycetin analog TTN D-1
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y279 Q335 K366 S460 A461
Binding residue
(residue number reindexed from 1)		Y18 Q63 K94 S188 A189
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D425 C459 R465 T466 Q506
Catalytic site (residue number reindexed from 1) D153 C187 R193 T194 Q234
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:3mow, PDBe:3mow, PDBj:3mow
PDBsum3mow
PubMed
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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