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Structure of PDB 1g7g Chain A Binding Site BS01

Receptor Information

>1g7g Chain A (length=297) Species: 9606 (Homo sapiens)

EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSP
FDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWE
QKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKS
YYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRES
GSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLL
EMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED

Ligand information

• Ligand ID: INX
• InChI: InChI=1S/C30H37N3O10/c1-2-3-7-14-31-28(39)22(17-20-10-11-24(43-18-27(37)38)21(15-20)30(41)42)33-29(40)23(16-19-8-5-4-6-9-19)32-25(34)12-13-26(35)36/h4-6,8-11,15,22-23H,2-3,7,12-14,16-18H2,1H3,(H,31,39)(H,32,34)(H,33,40)(H,35,36)(H,37,38)(H,41,42)/t22-,23-/m0/s1
• InChIKey: PUAJYWYRZTYQKS-GOTSBHOMSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CCCCCNC(=O)[C@H](Cc1ccc(c(c1)C(=O)O)OCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)O
  ACDLabs 10.04: O=C(O)CCC(=O)NC(C(=O)NC(C(=O)NCCCCC)Cc1ccc(OCC(=O)O)c(c1)C(=O)O)Cc2ccccc2
  OpenEye OEToolkits 1.5.0: CCCCCNC(=O)C(Cc1ccc(c(c1)C(=O)O)OCC(=O)O)NC(=O)C(Cc2ccccc2)NC(=O)CCC(=O)O
  CACTVS 3.341: CCCCCNC(=O)[CH](Cc1ccc(OCC(O)=O)c(c1)C(O)=O)NC(=O)[CH](Cc2ccccc2)NC(=O)CCC(O)=O
  CACTVS 3.341: CCCCCNC(=O)[C@H](Cc1ccc(OCC(O)=O)c(c1)C(O)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCC(O)=O
• Formula: C30 H37 N3 O10
• Name: 2-(CARBOXYMETHOXY)-5-[(2S)-2-({(2S)-2-[(3-CARBOXYPROPANOYL)AMINO] -3-PHENYLPROPANOYL}AMINO)-3-OXO-3-(PENTYLAMINO)PROPYL]BENZOIC ACID
• ChEMBL: CHEMBL175198
• DrugBank: DB04525
• ZINC: ZINC000003965850
• PDB chain: 1g7g Chain A Residue 600

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1g7g Small molecule peptidomimetics containing a novel phosphotyrosine bioisostere inhibit protein tyrosine phosphatase 1B and augment insulin action.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): Y46 R47 D48 K120 D181 F182 A217 R221
• Binding residue (residue number reindexed from 1): Y45 R46 D47 K119 D180 F181 A216 R220
• Annotation score: 1
• Binding affinity: MOAD: Ki=0.25uM
  PDBbind-CN: -logKd/Ki=6.60,Ki=0.25uM

Enzymatic activity

• Catalytic site (original residue number in PDB): D181 C215 R221 S222 Q262
• Catalytic site (residue number reindexed from 1): D180 C214 R220 S221 Q261
• 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

External links

• PDB: RCSB:1g7g, PDBe:1g7g, PDBj:1g7g
• PDBsum: 1g7g
• PubMed: 11341829
• UniProt: P18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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