Structure of PDB 3hy3 Chain A Binding Site BS01

Receptor Information
>3hy3 Chain A (length=196) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAAAAVSSAKRSLRGELKQRLRAMSAEERLRQSRVLSQKVIAHSEYQKSK
RISIFLSMQDEIETEEIIKDIFQRGKICFIPRYRFQSNHMDMVRIESPEE
ISLLPKTSWNIPQPGEGDVREEALSTGGLDLIFMPGLGFDKHGNRLGRGK
GYYDAYLKRCLQHQEVKPYTLALAFKEQICLQVPVNDMKVDEVLYE
Ligand information
Ligand ID10F
InChIInChI=1S/C20H29N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,15-16,18,20,22-23,25-26,32H,5-8,21H2,(H,24,31)(H,29,30)(H,33,34)/t11-,13+,15+,16-,18-,20+/m0/s1
InChIKeyVSNRWTPIADGZQS-GVIHMSOPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N(CC2CNC3C(N2)C(NC(N3)N)O)C=O
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)N(C=O)CC2NC3C(NC2)NC(N)NC3O)CCC(=O)O
CACTVS 3.341N[C@H]1N[C@@H](O)[C@@H]2N[C@@H](CN[C@H]2N1)CN(C=O)c3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N[C@H](CCC(=O)O)C(=O)O)N(C[C@@H]2CN[C@@H]3[C@@H](N2)[C@@H](N[C@@H](N3)N)O)C=O
CACTVS 3.341N[CH]1N[CH](O)[CH]2N[CH](CN[CH]2N1)CN(C=O)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
FormulaC20 H29 N7 O7
NameN-({4-[{[(2R,4S,4aR,6S,8aS)-2-amino-4-hydroxydecahydropteridin-6-yl]methyl}(formyl)amino]phenyl}carbonyl)-D-glutamic acid
ChEMBL
DrugBank
ZINCZINC000058632905
PDB chain3hy3 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hy3 Structural basis for the inhibition of human 5,10-methenyltetrahydrofolate synthetase by N10-substituted folate analogues
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F55 L56 M58 E61 Y83 F85 W109 R148 G149 K150 Y152
Binding residue
(residue number reindexed from 1)		F55 L56 M58 E61 Y83 F85 W109 R148 G149 K150 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3hy3, PDBe:3hy3, PDBj:3hy3
PDBsum3hy3
PubMed19738041
UniProtP49914|MTHFS_HUMAN 5-formyltetrahydrofolate cyclo-ligase (Gene Name=MTHFS)

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