Structure of PDB 4b4w Chain B Binding Site BS02
Receptor Information
>4b4w Chain B (length=282) Species:
575584
(Acinetobacter baumannii ATCC 19606 = CIP 70.34 = JCM 6841) [
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MALVLDGRALAKQIEENLLVRVEALKAKTGRTPILATILVGDDGASATYV
RMKGNACRRVGMDSLKIELPQETTTEQLLAEIEKLNANPDVHGILLQHPV
PAQIDERACFDAISLAKDVDGVTCLGFGRMAMGEAAYGSATPAGIMTILK
ENNIEIAGKHAVVVGRSAILGKPMAMMLLQANATVTICHSRTQNLPELVK
QADIIVGAVGKAELIQKDWIKQGAVVVDAGFHPRDGGGVGDIQLQGIEEI
ASAYTPVPGGVGPMTITTLIRQTVEAAEKALG
Ligand information
Ligand ID
9L9
InChI
InChI=1S/C17H19N7O7/c18-12-11(14(28)24-16(19)23-12)22-17(31)20-8-3-1-7(2-4-8)13(27)21-9(15(29)30)5-6-10(25)26/h1-4,9H,5-6H2,(H,21,27)(H,25,26)(H,29,30)(H2,20,22,31)(H5,18,19,23,24,28)/t9-/m0/s1
InChIKey
WBQDVZMETQWVQD-VIFPVBQESA-N
SMILES
Software
SMILES
ACDLabs 12.01
O=C2C(NC(=O)Nc1ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc1)=C(N=C(N)N2)N
OpenEye OEToolkits 1.9.2
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)NC2=C(N=C(NC2=O)N)N
CACTVS 3.385
NC1=NC(=C(NC(=O)Nc2ccc(cc2)C(=O)N[CH](CCC(O)=O)C(O)=O)C(=O)N1)N
CACTVS 3.385
NC1=NC(=C(NC(=O)Nc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(=O)N1)N
OpenEye OEToolkits 1.9.2
c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)NC2=C(N=C(NC2=O)N)N
Formula
C17 H19 N7 O7
Name
(2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioic acid
ChEMBL
CHEMBL3622702
DrugBank
ZINC
ZINC000095920734
PDB chain
4b4w Chain B Residue 2001 [
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Receptor-Ligand Complex Structure
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PDB
4b4w
Acinetobacter Baumannii Fold Ligand Complexes; Potent Inhibitors of Folate Metabolism and a Re-Evaluation of the Ly374571 Structure.
Resolution
2.0 Å
Binding residue
(original residue number in PDB)
Y49 M52 K53 Q97 H98 D120 F231 P258 G259 G262 T265
Binding residue
(residue number reindexed from 1)
Y49 M52 K53 Q97 H98 D120 F231 P258 G259 G262 T265
Annotation score
2
Enzymatic activity
Catalytic site (original residue number in PDB)
S46 K53 Q97 D120
Catalytic site (residue number reindexed from 1)
S46 K53 Q97 D120
Enzyme Commision number
1.5.1.5
: methylenetetrahydrofolate dehydrogenase (NADP(+)).
3.5.4.9
: methenyltetrahydrofolate cyclohydrolase.
Gene Ontology
Molecular Function
GO:0000166
nucleotide binding
GO:0003824
catalytic activity
GO:0004477
methenyltetrahydrofolate cyclohydrolase activity
GO:0004488
methylenetetrahydrofolate dehydrogenase (NADP+) activity
GO:0016491
oxidoreductase activity
GO:0016787
hydrolase activity
Biological Process
GO:0000105
L-histidine biosynthetic process
GO:0006164
purine nucleotide biosynthetic process
GO:0006730
one-carbon metabolic process
GO:0009086
methionine biosynthetic process
GO:0035999
tetrahydrofolate interconversion
Cellular Component
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:4b4w
,
PDBe:4b4w
,
PDBj:4b4w
PDBsum
4b4w
PubMed
23050773
UniProt
D0CBC8
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