Structure of PDB 4zqn Chain A Binding Site BS01
Receptor Information
>4zqn Chain A (length=353) Species:
83332
(Mycobacterium tuberculosis H37Rv) [
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DPVPTGGDDPHKVAMLGLTFDDVLLLPAASDVVPATADTSSQLTKKIRLK
VPLVSSAMDTVTESRMAIAMARAGGMGVLHRNLPVAEQAGQVEMVKRSGG
LLVGAAVGVGGDAWVRAMMLVDAGVDVLVVDTAHAHNRLVLDMVGKLKSE
VGDRVEVVGGNVATRSAAAALVDAGADAVKVGVGPGSICTTRVVAGVGAP
QITAILEAVAACRPAGVPVIADGGLQYSGDIAKALAAGASTAMLGSLLAG
TAEAPGELIFVNGKQYKSYRGMGSLGAMRDKLVPEGIEGRVPFRGPLSSV
IHQLTGGLRAAMGYTGSPTIEVLQQAQFVRITPAGLKESHPHDVAMTVEA
PNY
Ligand information
Ligand ID
IMP
InChI
InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKey
GRSZFWQUAKGDAV-KQYNXXCUSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.5
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=CNC2=O
ACDLabs 10.04
O=C1c2ncn(c2N=CN1)C3OC(C(O)C3O)COP(=O)(O)O
OpenEye OEToolkits 1.7.5
c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=CNC2=O
CACTVS 3.385
O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
CACTVS 3.385
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3C(=O)NC=Nc23
Formula
C10 H13 N4 O8 P
Name
INOSINIC ACID
ChEMBL
CHEMBL1207374
DrugBank
DB04566
ZINC
ZINC000004228242
PDB chain
4zqn Chain A Residue 601 [
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Receptor-Ligand Complex Structure
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PDB
4zqn
Mycobacterium tuberculosis IMPDH in Complexes with Substrates, Products and Antitubercular Compounds.
Resolution
2.0 Å
Binding residue
(original residue number in PDB)
S83 M85 G338 S339 I340 C341 D374 G375 G376 G397 S398 Y421 G423 M424 G425 E458
Binding residue
(residue number reindexed from 1)
S56 M58 G186 S187 I188 C189 D222 G223 G224 G245 S246 Y269 G271 M272 G273 E285
Annotation score
4
Enzymatic activity
Enzyme Commision number
1.1.1.205
: IMP dehydrogenase.
Gene Ontology
Molecular Function
GO:0003824
catalytic activity
GO:0003938
IMP dehydrogenase activity
GO:0016491
oxidoreductase activity
Biological Process
GO:0006164
purine nucleotide biosynthetic process
View graph for
Molecular Function
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Biological Process
External links
PDB
RCSB:4zqn
,
PDBe:4zqn
,
PDBj:4zqn
PDBsum
4zqn
PubMed
26440283
UniProt
P9WKI7
|IMDH_MYCTU Inosine-5'-monophosphate dehydrogenase (Gene Name=guaB)
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