Structure of PDB 1f28 Chain A Binding Site BS01
Receptor Information
>1f28 Chain A (length=295) Species:
4754
(Pneumocystis carinii) [
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NAEEQQYLNLVQYIINHGEDRPDRTGTGTLSVFAPSPLKFSLRNKTFPLL
TTKRVFIRGVIEELLWFIRGETDSLKLREKNIHIWDANGSREYLDSIGLT
KRQEGDLGPIYGFQWRHFGAEYIDCKTNYIGQGVDQLANIIQKIRTSPYD
RRLILSAWNPADLEKMALPPCHMFCQFYVHIPSNNHRPELSCQLYQRSCD
MGLGVPFNIASYALLTCMIAHVCDLDPGDFIHVMGDCHIYKDHIEALQQQ
LTRSPRPFPTLSLNRSITDIEDFTLDDFNIQNYHPYETIKMKMSI
Ligand information
Ligand ID
UMP
InChI
InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
InChIKey
JSRLJPSBLDHEIO-SHYZEUOFSA-N
SMILES
Software
SMILES
ACDLabs 12.01
O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O
CACTVS 3.370
O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.6
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
CACTVS 3.370
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.6
C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
Formula
C9 H13 N2 O8 P
Name
2'-DEOXYURIDINE 5'-MONOPHOSPHATE;
DUMP
ChEMBL
CHEMBL211312
DrugBank
DB03800
ZINC
ZINC000004228260
PDB chain
1f28 Chain A Residue 301 [
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Receptor-Ligand Complex Structure
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PDB
1f28
Approaches to solving the rigid receptor problem by identifying a minimal set of flexible residues during ligand docking.
Resolution
1.9 Å
Binding residue
(original residue number in PDB)
R26 C173 H174 Q198 R199 S200 D202 N210 H240 Y242
Binding residue
(residue number reindexed from 1)
R24 C171 H172 Q196 R197 S198 D200 N208 H238 Y240
Annotation score
3
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
PDBsum
1f28
PubMed
11358692
UniProt
P13100
|TYSY_PNECA Thymidylate synthase (Gene Name=THYA)
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