Structure of PDB 4zyw Chain A Binding Site BS02

Receptor Information

>4zyw Chain A (length=200) Species: 9606 (Homo sapiens)

ARVAVLISGTGSNLQALIDSTREPNSSAQIDIVISNKAAVAGLDKAERAG
IPTRVINHKLYKNRVEFDSAIDLVLEEFSIDIVCLAGFMRILSGPFVQKW
NGKMLNIHPSLLPSFKGSNAHEQALETGVTVTGCTVHFVAEDVDAGQIIL
QEAVPVKRGDTVATLSERVKLAEHKIFPAALQLVASGTVQLGENGKICWV

Ligand information

• Ligand ID: G94
• InChI: InChI=1S/C19H21N5O6S/c20-19-23-15-11(16(27)24-19)8-9(21-15)2-1-3-10-4-6-13(31-10)17(28)22-12(18(29)30)5-7-14(25)26/h4,6,8,12H,1-3,5,7H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t12-/m0/s1
• InChIKey: WMBYSCVMFMNUQV-LBPRGKRZSA-N
• SMILES:
  CACTVS 3.385: NC1=NC(=O)c2cc(CCCc3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)[nH]c2N1
  ACDLabs 12.01: N2c3nc(CCCc1sc(C(NC(C(=O)O)CCC(O)=O)=O)cc1)cc3C(N=C2N)=O
  OpenEye OEToolkits 1.9.2: c1cc(sc1CCCc2cc3c([nH]2)NC(=NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
  OpenEye OEToolkits 1.9.2: c1cc(sc1CCCc2cc3c([nH]2)NC(=NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O
  CACTVS 3.385: NC1=NC(=O)c2cc(CCCc3sc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)[nH]c2N1
• Formula: C19 H21 N5 O6 S
• Name: N-({5-[3-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophen-2-yl}carbonyl)-L-glutamic acid
• ChEMBL: CHEMBL1834488
• DrugBank: DB18023
• ZINC: ZINC000072124809
• PDB chain: 4zyw Chain A Residue 1102

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4zyw Structural and Enzymatic Analysis of Tumor-Targeted Antifolates That Inhibit Glycinamide Ribonucleotide Formyltransferase.
• Resolution: 2.05 Å
• Binding residue (original residue number in PDB): F895 M896 R897 I898 L899 S925 V946 A947 V950
• Binding residue (residue number reindexed from 1): F88 M89 R90 I91 L92 S118 V139 A140 V143
• Annotation score: 1
• Binding affinity: MOAD: Ki=68nM
  PDBbind-CN: -logKd/Ki=7.17,Ki=68nM

Enzymatic activity

• Catalytic site (original residue number in PDB): N913 H915 T942 D951
• 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:4zyw, PDBe:4zyw, PDBj:4zyw
• PDBsum: 4zyw
• PubMed: 27439469
• UniProt: P22102|PUR2_HUMAN Trifunctional purine biosynthetic protein adenosine-3 (Gene Name=GART)