Structure of PDB 1f4g Chain A Binding Site BS01

Receptor Information
>1f4g Chain A (length=262) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRC
HLRSIIHELLWFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRA
WPTPDGRHIDQITTVLNQLKNDPDSRRIIVSAWNVGELDKMALAPCHAFF
QFYVADGKLSCQLYQRSCDVFLGLPFNIASYALLVHMMAQQCDLEVGDFV
WTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIFDYRFEDFEIE
GYDPHPGIKAPV
Ligand information
Ligand IDTP4
InChIInChI=1S/C20H25N3O10S/c24-16(25)8-7-14(20(30)31)22-18(28)12-3-5-13(6-4-12)34(32,33)23-11-1-2-15(23)19(29)21-10-9-17(26)27/h3-6,14-15H,1-2,7-11H2,(H,21,29)(H,22,28)(H,24,25)(H,26,27)(H,30,31)/t14-,15+/m0/s1
InChIKeySRAHBOKVSSZEHQ-LSDHHAIUSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(NCCC(=O)O)C2N(S(=O)(=O)c1ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc1)CCC2
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)S(=O)(=O)N2CCCC2C(=O)NCCC(=O)O
CACTVS 3.341OC(=O)CCNC(=O)[CH]1CCCN1[S](=O)(=O)c2ccc(cc2)C(=O)N[CH](CCC(O)=O)C(O)=O
CACTVS 3.341OC(=O)CCNC(=O)[C@H]1CCCN1[S](=O)(=O)c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)S(=O)(=O)[N@]2CCC[C@@H]2C(=O)NCCC(=O)O
FormulaC20 H25 N3 O10 S
NameN-[4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINYL]-3-AMINO-PROPANOIC ACID;
SP-876
ChEMBLCHEMBL418875
DrugBankDB03558
ZINCZINC000003874330
PDB chain1f4g 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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PDB1f4g Site-directed ligand discovery.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		S54 I79 W80 L143 C146 S167 D169 L172 F176 H207 Y209
Binding residue
(residue number reindexed from 1)		S54 I79 W80 L143 C146 S167 D169 L172 F176 H207 Y209
Annotation score1
Binding affinityMOAD: Ki=330nM
PDBbind-CN: -logKd/Ki=6.48,Ki=330nM
Enzymatic activity
Catalytic site (original residue number in PDB) E58 W80 Y94 C146 R166 D169 P175
Catalytic site (residue number reindexed from 1) E58 W80 Y94 C146 R166 D169 P175
Enzyme Commision number 2.1.1.45: thymidylate synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003723 RNA binding
GO:0004799 thymidylate synthase activity
GO:0008168 methyltransferase activity
GO:0016741 transferase activity, transferring one-carbon groups
GO:0042803 protein homodimerization activity
Biological Process
GO:0006231 dTMP biosynthetic process
GO:0006235 dTTP biosynthetic process
GO:0006417 regulation of translation
GO:0009165 nucleotide biosynthetic process
GO:0009314 response to radiation
GO:0032259 methylation
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:1f4g, PDBe:1f4g, PDBj:1f4g
PDBsum1f4g
PubMed10944209
UniProtP0A884|TYSY_ECOLI Thymidylate synthase (Gene Name=thyA)

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