Structure of PDB 8t6g Chain A Binding Site BS01

Receptor Information
>8t6g Chain A (length=501) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSRRWFHPNITGVEAENLLLTRGVDGSFLARPSKSNPGDFTLSVRRNGAV
THIKIQNTGDYYDLYGGEKFATLAELVQYYMEHHGQLKNGDVIELKYPLN
CADPTSERWFHGHLSGKEAEKLLTEKGKHGSFLVRESQSHPGDFVLSVRT
GDDGKSKVTHVMIRCQELKYDVGGGERFDSLTDLVEHYKKNPMVETLGTV
LQLKQPLNTTRINAAEIESRVRELSKLAETTDKVKQGFWEEFETLQQQEC
KLLYSRKEGQRQENKNKNRYKNILPFDHTRVVLHDSDYINANIIMPEFPK
KSYIATQGCLQNTVNDFWRMVFQENSRVIVMTTKEVERGKSKCVKYWPDE
YALKEYGVMRVRNVKESAAHDYTLRELKLSKVGQGNTERTVWQYHFRTWP
DHGVPSDPGGVLDFLEEVHHKQESIMDAGPVVVHCSAGIGRTGTFIVIDI
LIDIIREKGVDCDIDVPKTIQMVRSQRSGMVQTEAQYRFIYMAVQHYIET
L
Ligand information
Ligand IDYT2
InChIInChI=1S/C28H32N8O/c1-17(37)22-26(35-14-10-28(11-15-35)16-18-6-2-3-7-19(18)24(28)29)32-25-23(31-22)27(34-33-25)36-13-5-8-20-21(36)9-4-12-30-20/h2-4,6-7,9,12,17,24,37H,5,8,10-11,13-16,29H2,1H3,(H,32,33,34)/t17-,24+/m0/s1
InChIKeyJSFQOTHYMBHCNB-BXKMTCNYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H](c1c(nc2c(n1)c(n[nH]2)N3CCCc4c3cccn4)N5CCC6(CC5)Cc7ccccc7[C@H]6N)O
CACTVS 3.385C[C@H](O)c1nc2c([nH]nc2N3CCCc4ncccc34)nc1N5CCC6(CC5)Cc7ccccc7[C@H]6N
OpenEye OEToolkits 2.0.7CC(c1c(nc2c(n1)c(n[nH]2)N3CCCc4c3cccn4)N5CCC6(CC5)Cc7ccccc7C6N)O
CACTVS 3.385C[CH](O)c1nc2c([nH]nc2N3CCCc4ncccc34)nc1N5CCC6(CC5)Cc7ccccc7[CH]6N
ACDLabs 12.01NC1c2ccccc2CC21CCN(CC2)c1nc2[NH]nc(c2nc1C(C)O)N1CCCc2ncccc21
FormulaC28 H32 N8 O
Name(1S)-1-{6-[(1S)-1-amino-1,3-dihydrospiro[indene-2,4'-piperidin]-1'-yl]-3-(3,4-dihydro-1,5-naphthyridin-1(2H)-yl)-1H-pyrazolo[3,4-b]pyrazin-5-yl}ethan-1-ol
ChEMBL
DrugBank
ZINC
PDB chain8t6g Chain A Residue 607 [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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PDB8t6g Identification of GDC-1971 (RLY-1971), a SHP2 Inhibitor Designed for the Treatment of Solid Tumors.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		T108 R111 F113 H114 N217 T218 T219 Q245 E249 E250 T253 L254 D489 P491 K492 Q495
Binding residue
(residue number reindexed from 1)		T105 R108 F110 H111 N208 T209 T210 Q236 E240 E241 T244 L245 D465 P467 K468 Q471
Annotation score1
Enzymatic activity
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:8t6g, PDBe:8t6g, PDBj:8t6g
PDBsum8t6g
PubMed37774359
UniProtQ06124|PTN11_HUMAN Tyrosine-protein phosphatase non-receptor type 11 (Gene Name=PTPN11)

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