Structure of PDB 3hy4 Chain A Binding Site BS02

Receptor Information
>3hy4 Chain A (length=195) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAAAAVSSAKRSLRGELKQRLRMSAEERLRQSRVLSQKVIAHSEYQKSKR
ISIFLSMQDEIETEEIIKDIFQRGKICFIPRYRFQSNHMDMVRIESPEEI
SLLPKTSWNIPQPGEGDVREEALSTGGLDLIFMPGLGFDKHGNRLGRGKG
YYDAYLKRCLQHQEVKPYTLALAFKEQICLQVPVNDMKVDEVLYE
Ligand information
Ligand IDN5G
InChIInChI=1S/C20H38N7O10P/c21-20-25-16-15(18(31)26-20)27(9-37-38(34,35)36)12(8-23-16)7-22-11-3-1-10(2-4-11)17(30)24-13(19(32)33)5-6-14(28)29/h10-13,15-16,18,20,22-23,25-26,31H,1-9,21H2,(H,24,30)(H,28,29)(H,32,33)(H2,34,35,36)/t10-,11-,12-,13-,15-,16-,18+,20+/m0/s1
InChIKeyYEQBTMZGNSUQID-NLSVEUOSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1CC(CCC1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@H]2CN[C@@H]3[C@H]([N@@]2COP(=O)(O)O)[C@H](N[C@@H](N3)N)O
ACDLabs 10.04O=C(O)C(NC(=O)C3CCC(NCC1N(C2C(NC1)NC(NC2O)N)COP(=O)(O)O)CC3)CCC(=O)O
OpenEye OEToolkits 1.5.0C1CC(CCC1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNC3C(N2COP(=O)(O)O)C(NC(N3)N)O
CACTVS 3.341N[CH]1N[CH](O)[CH]2[CH](NC[CH](CN[CH]3CC[CH](CC3)C(=O)N[CH](CCC(O)=O)C(O)=O)N2CO[P](O)(O)=O)N1
CACTVS 3.341N[C@H]1N[C@H](O)[C@@H]2[C@@H](NC[C@H](CN[C@@H]3CC[C@H](CC3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2CO[P](O)(O)=O)N1
FormulaC20 H38 N7 O10 P
NameN-({trans-4-[({(2R,4R,4aS,6S,8aS)-2-amino-4-hydroxy-5-[(phosphonooxy)methyl]decahydropteridin-6-yl}methyl)amino]cyclohexyl}carbonyl)-L-glutamic acid
ChEMBL
DrugBank
ZINC
PDB chain3hy4 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3hy4 Structural basis for the inhibition of human 5,10-methenyltetrahydrofolate synthetase by N10-substituted folate analogues
Resolution2.795 Å
Binding residue
(original residue number in PDB)		E61 Y83 W109 P135 R148 K150 Y152 Y153
Binding residue
(residue number reindexed from 1)		E60 Y82 W108 P134 R147 K149 Y151 Y152
Annotation score1
Enzymatic activity
Enzyme Commision number 6.3.3.2: 5-formyltetrahydrofolate cyclo-ligase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0005542 folic acid binding
GO:0016874 ligase activity
GO:0030272 5-formyltetrahydrofolate cyclo-ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0006536 glutamate metabolic process
GO:0009396 folic acid-containing compound biosynthetic process
GO:0015942 formate metabolic process
GO:0035999 tetrahydrofolate interconversion
GO:0046653 tetrahydrofolate metabolic process
GO:0046655 folic acid metabolic process
GO:0046657 folic acid catabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3hy4, PDBe:3hy4, PDBj:3hy4
PDBsum3hy4
PubMed19738041
UniProtP49914|MTHFS_HUMAN 5-formyltetrahydrofolate cyclo-ligase (Gene Name=MTHFS)

[Back to BioLiP]