Structure of PDB 3hy6 Chain A Binding Site BS06

Receptor Information
>3hy6 Chain A (length=198) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAAAAVSSAKRSLRGELKQRLRAMSAEERLRQSRVLSQKVIAHSEYQKSK
RISIFLSMQDEIETEEIIKDIFQRGKICFIPRYRFQSNHMDMVRIESPEE
ISLLPKTSWNIPQPGEGDVREEALSTGGLDLIFMPGLGFDKHGNRLGRGK
GYYDAYLKRCLQHQEVKPYTLALAFKEQICLQVPVNENDMKVDEVLYE
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain3hy6 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hy6 Structural basis for the inhibition of human 5,10-methenyltetrahydrofolate synthetase by N10-substituted folate analogues
Resolution2.1 Å
Binding residue
(original residue number in PDB)		K10 R14 G147 G149 G151 D154
Binding residue
(residue number reindexed from 1)		K10 R14 G147 G149 G151 D154
Annotation score5
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3hy6, PDBe:3hy6, PDBj:3hy6
PDBsum3hy6
PubMed19738041
UniProtP49914|MTHFS_HUMAN 5-formyltetrahydrofolate cyclo-ligase (Gene Name=MTHFS)

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