Structure of PDB 1jkx Chain B Binding Site BS01

Receptor Information
>1jkx Chain B (length=209) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNIVVLISGNGSNLQAIIDACKTNKIKGTVRAVFSNKADAFGLERARQAG
IATHTLIASAFDSREAYDRELIHEIDMYAPDVVVLAGFMRILSPAFVSHY
AGRLLNIHPSLLPKYPGLHTHRQALENGDEEHGTSVHFVTDELDGGPVIL
QAKVPVFAGDSEDDITARVQTQEHAIYPLVISWFADGRLKMHENAAWLDG
QRLPPQGYA
Ligand information
Ligand ID138
InChIInChI=1S/C30H37N6O15P/c31-29-34-18-6-1-14(9-17(18)26(43)36-29)10-30(46,16-4-2-15(3-5-16)25(42)33-19(28(44)45)7-8-22(38)39)13-32-11-21(37)35-27-24(41)23(40)20(51-27)12-50-52(47,48)49/h1-6,9,19-20,23-24,27,32,40-41,46H,7-8,10-13H2,(H,33,42)(H,35,37)(H,38,39)(H,44,45)(H2,47,48,49)(H3,31,34,36,43)/t19-,20+,23+,24+,27+,30+/m0/s1
InChIKeyQZUCAWXKEZPFBV-PRICPSHJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@](Cc2ccc3c(c2)c(nc(n3)N)O)(CNCC(=O)N[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)O
CACTVS 3.341Nc1nc(O)c2cc(C[C](O)(CNCC(=O)N[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c4ccc(cc4)C(=O)N[CH](CCC(O)=O)C(O)=O)ccc2n1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)C(Cc2ccc3c(c2)c(nc(n3)N)O)(CNCC(=O)NC4C(C(C(O4)COP(=O)(O)O)O)O)O
ACDLabs 10.04O=C(NC1OC(C(O)C1O)COP(=O)(O)O)CNCC(O)(c2ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc2)Cc4cc3c(O)nc(nc3cc4)N
CACTVS 3.341Nc1nc(O)c2cc(C[C@@](O)(CNCC(=O)N[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
FormulaC30 H37 N6 O15 P
NameN-[5'-O-PHOSPHONO-RIBOFURANOSYL]-2-[2-HYDROXY-2-[4-[GLUTAMIC ACID]-N-CARBONYLPHENYL]-3-[2-AMINO-4-HYDROXY-QUINAZOLIN-6-YL]-PROPANYLAMINO]-ACETAMIDE
ChEMBL
DrugBankDB02794
ZINCZINC000098207915
PDB chain1jkx Chain B Residue 2221 [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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PDB1jkx Unexpected formation of an epoxide-derived multisubstrate adduct inhibitor on the active site of GAR transformylase.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		G11 S12 N13 R64 G87 F88 M89 R90 I91 L92 P109 E173
Binding residue
(residue number reindexed from 1)		G11 S12 N13 R64 G87 F88 M89 R90 I91 L92 P109 E173
Annotation score1
Binding affinityMOAD: Ki=20uM
Enzymatic activity
Catalytic site (original residue number in PDB) N106 H108 S135 D144
Catalytic site (residue number reindexed from 1) N106 H108 S135 D144
Enzyme Commision number 2.1.2.2: phosphoribosylglycinamide formyltransferase 1.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004644 phosphoribosylglycinamide formyltransferase activity
GO:0016740 transferase activity
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006189 'de novo' IMP biosynthetic process
GO:0006974 DNA damage response
GO:0009058 biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1jkx, PDBe:1jkx, PDBj:1jkx
PDBsum1jkx
PubMed11695901
UniProtP08179|PUR3_ECOLI Phosphoribosylglycinamide formyltransferase (Gene Name=purN)

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