Structure of PDB 4cjx Chain B Binding Site BS01

Receptor Information
>4cjx Chain B (length=297) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPEAVVIDGRAVAKAIQKELTEEVALLERRYKGRRPGLSTIICGKRKDSQ
TYVRLKRKAAAACGFRNFSVELPANVTQEALEREVIRLNEEEACHSIVVQ
LPLPPHIDKVAALSKIKPEKDADCLLPVNVGQLHIRERNPAIVPCTASAV
MELLRCSGVEICGKRVVVLGRGDIAGLPVATLLANEDATVTVVHSATPLC
DIADIVRASDIVVSAAGQPGLVRGEWIKLGAAVIDVGTTPVADPSKVPGY
RLVGDVCFDVARKRAAYITPVPGGVGPVTVSMLLKNTLTMFKRSVRA
Ligand information
Ligand ID9L9
InChIInChI=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
InChIKeyWBQDVZMETQWVQD-VIFPVBQESA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2C(NC(=O)Nc1ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc1)=C(N=C(N)N2)N
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)NC2=C(N=C(NC2=O)N)N
CACTVS 3.385NC1=NC(=C(NC(=O)Nc2ccc(cc2)C(=O)N[CH](CCC(O)=O)C(O)=O)C(=O)N1)N
CACTVS 3.385NC1=NC(=C(NC(=O)Nc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(=O)N1)N
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)NC2=C(N=C(NC2=O)N)N
FormulaC17 H19 N7 O7
Name(2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioic acid
ChEMBLCHEMBL3622702
DrugBank
ZINCZINC000095920734
PDB chain4cjx Chain B Residue 1298 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cjx Characterization of 2,4-Diamino-6-Oxo-1,6-Dihydropyrimidin-5-Yl Ureido Based Inhibitors of Trypanosoma Brucei Fold and Testing for Antiparasitic Activity.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		Y52 K56 V99 Q100 L101 D123 I174 L252 P272 G273 G276 P277
Binding residue
(residue number reindexed from 1)		Y52 K56 V99 Q100 L101 D123 I174 L252 P272 G273 G276 P277
Annotation score2
Enzymatic activity
Enzyme Commision number 1.5.1.5: methylenetetrahydrofolate dehydrogenase (NADP(+)).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004477 methenyltetrahydrofolate cyclohydrolase activity
GO:0004488 methylenetetrahydrofolate dehydrogenase (NADP+) activity
GO:0016491 oxidoreductase activity
GO:0016787 hydrolase activity
Biological Process
GO:0006730 one-carbon metabolic process
GO:0035999 tetrahydrofolate interconversion
Cellular Component
GO:0005829 cytosol
GO:0020023 kinetoplast

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4cjx, PDBe:4cjx, PDBj:4cjx
PDBsum4cjx
PubMed26322631
UniProtQ57WP0

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