Structure of PDB 1f28 Chain A Binding Site BS02

Receptor Information
>1f28 Chain A (length=295) Species: 4754 (Pneumocystis carinii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAEEQQYLNLVQYIINHGEDRPDRTGTGTLSVFAPSPLKFSLRNKTFPLL
TTKRVFIRGVIEELLWFIRGETDSLKLREKNIHIWDANGSREYLDSIGLT
KRQEGDLGPIYGFQWRHFGAEYIDCKTNYIGQGVDQLANIIQKIRTSPYD
RRLILSAWNPADLEKMALPPCHMFCQFYVHIPSNNHRPELSCQLYQRSCD
MGLGVPFNIASYALLTCMIAHVCDLDPGDFIHVMGDCHIYKDHIEALQQQ
LTRSPRPFPTLSLNRSITDIEDFTLDDFNIQNYHPYETIKMKMSI
Ligand information
Ligand IDF89
InChIInChI=1S/C27H24N4O6/c1-14-29-21-7-4-16-3-2-15(10-20(16)24(21)25(34)30-14)12-28-18-5-6-19-17(11-18)13-31(26(19)35)22(27(36)37)8-9-23(32)33/h2-7,10-11,22,28H,8-9,12-13H2,1H3,(H,32,33)(H,36,37)(H,29,30,34)/t22-/m0/s1
InChIKeyBRVFNEZMTRVUGW-QFIPXVFZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=Nc2ccc3ccc(cc3c2C(=O)N1)CNc4ccc5c(c4)CN(C5=O)[C@@H](CCC(=O)O)C(=O)O
CACTVS 3.341CC1=Nc2ccc3ccc(CNc4ccc5c(CN([C@@H](CCC(O)=O)C(O)=O)C5=O)c4)cc3c2C(=O)N1
OpenEye OEToolkits 1.5.0CC1=Nc2ccc3ccc(cc3c2C(=O)N1)CNc4ccc5c(c4)CN(C5=O)C(CCC(=O)O)C(=O)O
CACTVS 3.341CC1=Nc2ccc3ccc(CNc4ccc5c(CN([CH](CCC(O)=O)C(O)=O)C5=O)c4)cc3c2C(=O)N1
ACDLabs 10.04O=C(O)C(N5C(=O)c1c(cc(cc1)NCc4cc3c(ccc2N=C(NC(=O)c23)C)cc4)C5)CCC(=O)O
FormulaC27 H24 N4 O6
NameS)-2-(5(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUINAZOLIN-9-YL)METHYL)AMINO)1-OXO-2-ISOINDOLINYL)GLUTARIC ACID;
FOLATE ANALOG 1843U89
ChEMBLCHEMBL169896
DrugBank
ZINCZINC000003871820
PDB chain1f28 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1f28 Approaches to solving the rigid receptor problem by identifying a minimal set of flexible residues during ligand docking.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F58 G61 E65 H85 I86 W87 D202 G206 F209 S296
Binding residue
(residue number reindexed from 1)		F56 G59 E63 H83 I84 W85 D200 G204 F207 S294
Annotation score1
Binding affinityMOAD: Ki=16nM
PDBbind-CN: -logKd/Ki=7.80,Ki=16nM
Enzymatic activity
Catalytic site (original residue number in PDB) E65 W87 Y113 C173 R199 D202
Catalytic site (residue number reindexed from 1) E63 W85 Y111 C171 R197 D200
Enzyme Commision number 2.1.1.45: thymidylate synthase.
Gene Ontology
Molecular Function
GO:0004799 thymidylate synthase activity
GO:0008168 methyltransferase activity
GO:0016741 transferase activity, transferring one-carbon groups
Biological Process
GO:0006231 dTMP biosynthetic process
GO:0006235 dTTP biosynthetic process
GO:0009165 nucleotide biosynthetic process
GO:0032259 methylation
Cellular Component
GO:0005739 mitochondrion
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:1f28, PDBe:1f28, PDBj:1f28
PDBsum1f28
PubMed11358692
UniProtP13100|TYSY_PNECA Thymidylate synthase (Gene Name=THYA)

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