Structure of PDB 4ew3 Chain A Binding Site BS01

Receptor Information

>4ew3 Chain A (length=205) Species: 9606 (Homo sapiens)

ARVAVLISGTGSNLQALIDSTREPNSSAQIDIVISNKAAVAGLDKAERAG
IPTRVINHKLYKNRVEFDSAIDLVLEEFSIDIVCLAGFMRILSGPFVQKW
NGKMLNIHPSLLPSFKGSNAHEQALETGVTVTGCTVHFVAEDVDAGQIIL
QEAVPVKRGDTVATLSERVKLAEHKIFPAALQLVASGTVQLGENGKICWV
KEEHH

Ligand information

• Ligand ID: DXZ
• InChI: InChI=1S/C21H27N5O6S/c1-33-15(4-2-3-13-17(22)25-21(23)26-19(13)30)11-5-7-12(8-6-11)18(29)24-14(20(31)32)9-10-16(27)28/h5-8,14-15H,2-4,9-10H2,1H3,(H,24,29)(H,27,28)(H,31,32)(H5,22,23,25,26,30)/t14-,15+/m0/s1
• InChIKey: GEZLAVXTPLTVRU-LSDHHAIUSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CSC(CCCC1=C(N=C(NC1=O)N)N)c2ccc(cc2)C(=O)NC(CCC(=O)O)C(=O)O
  CACTVS 3.341: CS[CH](CCCC1=C(N)N=C(N)NC1=O)c2ccc(cc2)C(=O)N[CH](CCC(O)=O)C(O)=O
  OpenEye OEToolkits 1.5.0: CS[C@H](CCCC1=C(N=C(NC1=O)N)N)c2ccc(cc2)C(=O)N[C@@H](CCC(=O)O)C(=O)O
  CACTVS 3.341: CS[C@H](CCCC1=C(N)N=C(N)NC1=O)c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O
  ACDLabs 10.04: O=C1C(=C(N=C(N)N1)N)CCCC(SC)c2ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc2
• Formula: C21 H27 N5 O6 S
• Name: N-({4-[(1R)-4-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)-1-(methylsulfanyl)butyl]phenyl}carbonyl)-L-glutamic acid
• ChEMBL: CHEMBL453090
• ZINC: ZINC000040835251
• PDB chain: 4ew3 Chain A Residue 304

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4ew3 Biological and Structural Evaluation of 10R- and 10S-Methylthio-DDACTHF Reveals a New Role for Sulfur in Inhibition of Glycinamide Ribonucleotide Transformylase.
• Resolution: 1.702 Å
• Binding residue (original residue number in PDB): R64 M89 R90 I91 L92 V139 A140
• Binding residue (residue number reindexed from 1): R64 M89 R90 I91 L92 V139 A140
• Annotation score: 2
• Binding affinity: MOAD: Ki=0.18uM
  PDBbind-CN: -logKd/Ki=6.74,Ki=0.18uM

Enzymatic activity

• Catalytic site (original residue number in PDB): N106 H108 T135 D144
• Catalytic site (residue number reindexed from 1): N106 H108 T135 D144
• Enzyme Commision number: 2.1.2.2: phosphoribosylglycinamide formyltransferase 1.
  6.3.3.1: phosphoribosylformylglycinamidine cyclo-ligase.
  6.3.4.13: phosphoribosylamine--glycine ligase.

Gene Ontology

Molecular Function

• GO:0004644 phosphoribosylglycinamide formyltransferase activity

Biological Process

• GO:0006189 'de novo' IMP biosynthetic process
• GO:0009058 biosynthetic process

External links

• PDB: RCSB:4ew3, PDBe:4ew3, PDBj:4ew3
• PDBsum: 4ew3
• PubMed: 23869564
• UniProt: P22102|PUR2_HUMAN Trifunctional purine biosynthetic protein adenosine-3 (Gene Name=GART)