Structure of PDB 4ge5 Chain A Binding Site BS01

Receptor Information
>4ge5 Chain A (length=298) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVHVPGPHAMTIQELVDYVNARQKQGIYEEYEDIRRENPVGTFHCSMSPG
NLEKNRYGDVPCLDQTRVKLTKRSGHTQTDYINASFMDGYKQKNAYIGTQ
GPLENTYRDFWLMVWEQKVLVIVMTTRFEEGGRRKCGQYWPLEKDSRIRF
GFLTVTNLGVENMNHYKKTTLEIHNTEERQKRQVTHFQFLSWPDYGVPSS
AASLIDFLRVVRNQQSLAVSNMEPPIVVHCSAGIGRTGTFCSLDICLAQL
EELGTLNVFQTVSRMRTQRAFSIQTPEQYYFCYKAILEFAEKEGMVSA
Ligand information
Ligand IDA89
InChIInChI=1S/C30H31BrF2IN4O7P/c1-17-14-20(9-12-23(17)31)28(41)38-25(15-18-7-10-21(11-8-18)30(32,33)46(43,44)45)29(42)37-24(26(35)39)6-3-13-36-27(40)19-4-2-5-22(34)16-19/h2,4-5,7-12,14,16,24-25H,3,6,13,15H2,1H3,(H2,35,39)(H,36,40)(H,37,42)(H,38,41)(H2,43,44,45)/t24-,25-/m0/s1
InChIKeyPSWNGHKKMCDZPT-DQEYMECFSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Brc3ccc(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=O)c1cccc(I)c1)Cc2ccc(cc2)C(F)(F)P(=O)(O)O)cc3C
OpenEye OEToolkits 1.7.6Cc1cc(ccc1Br)C(=O)N[C@@H](Cc2ccc(cc2)C(F)(F)P(=O)(O)O)C(=O)N[C@@H](CCCNC(=O)c3cccc(c3)I)C(=O)N
CACTVS 3.370Cc1cc(ccc1Br)C(=O)N[CH](Cc2ccc(cc2)C(F)(F)[P](O)(O)=O)C(=O)N[CH](CCCNC(=O)c3cccc(I)c3)C(N)=O
CACTVS 3.370Cc1cc(ccc1Br)C(=O)N[C@@H](Cc2ccc(cc2)C(F)(F)[P](O)(O)=O)C(=O)N[C@@H](CCCNC(=O)c3cccc(I)c3)C(N)=O
OpenEye OEToolkits 1.7.6Cc1cc(ccc1Br)C(=O)NC(Cc2ccc(cc2)C(F)(F)P(=O)(O)O)C(=O)NC(CCCNC(=O)c3cccc(c3)I)C(=O)N
FormulaC30 H31 Br F2 I N4 O7 P
NameN-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithinamide
ChEMBL
DrugBank
ZINCZINC000150341868
PDB chain4ge5 Chain A Residue 601 [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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PDB4ge5 A Highly Selective and Potent PTP-MEG2 Inhibitor with Therapeutic Potential for Type 2 Diabetes.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R311 Y333 D335 C515 S516 A517 I519 G520 R521 F556 Q559
Binding residue
(residue number reindexed from 1)		R35 Y57 D59 C230 S231 A232 I234 G235 R236 F271 Q274
Annotation score1
Binding affinityMOAD: ic50=0.27uM
PDBbind-CN: -logKd/Ki=6.57,IC50=0.27uM
Enzymatic activity
Catalytic site (original residue number in PDB) D470 C515 R521 T522 Q559
Catalytic site (residue number reindexed from 1) D194 C230 R236 T237 Q274
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:4ge5, PDBe:4ge5, PDBj:4ge5
PDBsum4ge5
PubMed23075115
UniProtP43378|PTN9_HUMAN Tyrosine-protein phosphatase non-receptor type 9 (Gene Name=PTPN9)

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