Structure of PDB 1a4i Chain A Binding Site BS01
Receptor Information
>1a4i Chain A (length=285) Species:
9606
(Homo sapiens) [
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APAEILNGKEISAQIRARLKNQVTQLKEQVPGFTPRLAILQVGNRDDSNL
YINVKLKAAEEIGIKATHIKLPRTTTESEVMKYITSLNEDSTVHGFLVQL
PLDSENSINTEEVINAIAPEKDVDGLTSINAGRLARGDLNDCFIPCTPKG
CLELIKETGVPIAGRHAVVVGRSKIVGAPMHDLLLWNNATVTTCHSKTAH
LDEEVNKGDILVVATGQPEMVKGEWIKPGAIVIDCGINYKVVGDVAYDEA
KERASFITPVPGGVGPMTVAMLMQSTVESAKRFLE
Ligand information
Ligand ID
NDP
InChI
InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKey
ACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341
NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341
NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
Formula
C21 H30 N7 O17 P3
Name
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBL
CHEMBL407009
DrugBank
DB02338
ZINC
ZINC000008215411
PDB chain
1a4i Chain A Residue 302 [
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Receptor-Ligand Complex Structure
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PDB
1a4i
The 3-D structure of a folate-dependent dehydrogenase/cyclohydrolase bifunctional enzyme at 1.5 A resolution.
Resolution
1.5 Å
Binding residue
(original residue number in PDB)
G172 R173 S174 V177 H196 S197 A215 T216 G217 Q218 M221 C236 I238
Binding residue
(residue number reindexed from 1)
G171 R172 S173 V176 H195 S196 A214 T215 G216 Q217 M220 C235 I237
Annotation score
4
Enzymatic activity
Catalytic site (original residue number in PDB)
S49 K56 Q100 D125
Catalytic site (residue number reindexed from 1)
S48 K55 Q99 D124
Enzyme Commision number
1.5.1.5
: methylenetetrahydrofolate dehydrogenase (NADP(+)).
3.5.4.9
: methenyltetrahydrofolate cyclohydrolase.
6.3.4.3
: formate--tetrahydrofolate ligase.
Gene Ontology
Molecular Function
GO:0003824
catalytic activity
GO:0004488
methylenetetrahydrofolate dehydrogenase (NADP+) activity
View graph for
Molecular Function
External links
PDB
RCSB:1a4i
,
PDBe:1a4i
,
PDBj:1a4i
PDBsum
1a4i
PubMed
9519408
UniProt
P11586
|C1TC_HUMAN C-1-tetrahydrofolate synthase, cytoplasmic (Gene Name=MTHFD1)
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