Structure of PDB 6fcx Chain A Binding Site BS02

Receptor Information
>6fcx Chain A (length=596) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERHERLREKMRRRLESGDKWFSLEFFPPRTAEGAVNLISRFDRMAAGGPL
YIDVTWHPAGDPGSDKETSSMMIASTAVNYCGLETILHMTCCRQRLEEIT
GHLHKAKQLGLKNIMALRGDPFNYAVDLVKHIRSEFGDYFDICVAGYPKG
HPEAGSFEADLKHLKEKVSAGADFIITQLFFEADTFFRFVKACTDMGITC
PIVPGIFPIQGYHSLRQLVKLSKLEVPQEIKDVIEPIKDNDAAIRNYGIE
LAVSLCQELLASGLVPGLHFYTLNREMATTEVLKRLGMWTEDPRRPLPWA
LSAHPKRREEDVRPIFWASRPKSYIYRTQEWDEFPNGRWGNFGELKDYYL
FYLKSKSPKEELLKMWGEELTSEASVFEVFVLYLSGEPNRNGHKVTCLPW
NDEPLAAETSLLKEELLRVNRQGILTINSQPNINGKPSSDPIVGWGPSGG
YVFQKAYLEFFTSRETAEALLQVLKKYELRVNYHLVNVKGENITNAPELQ
PNAVTWGIFPGREIIQPTVVDPVSFMFWKDEAFALWIEQWGKLYEEESPS
RTIIQYIHDNYFLVNLVDNDFPLDNCLWQVVEDTLELLNAENLYFQ
Ligand information
Ligand IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain6fcx Chain A Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6fcx Structural basis for the regulation of human 5,10-methylenetetrahydrofolate reductase by phosphorylation and S-adenosylmethionine inhibition.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		P348 I365 A368 N456 L460 E463 T464 T481 I482 N483 S484 Q485 T560 T573
Binding residue
(residue number reindexed from 1)		P298 I315 A318 N401 L405 E408 T409 T426 I427 N428 S429 Q430 T505 T518
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) S61 E63 D159 L268 H319
Catalytic site (residue number reindexed from 1) S22 E24 D120 L218 H269
Enzyme Commision number 1.5.1.53: methylenetetrahydrofolate reductase (NADPH).
Gene Ontology
Molecular Function
GO:0004489 methylenetetrahydrofolate reductase (NAD(P)H) activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0044877 protein-containing complex binding
GO:0050660 flavin adenine dinucleotide binding
GO:0050661 NADP binding
GO:0071949 FAD binding
GO:0072341 modified amino acid binding
GO:0106313 methylenetetrahydrofolate reductase (NADPH) activity
Biological Process
GO:0001666 response to hypoxia
GO:0001843 neural tube closure
GO:0006555 methionine metabolic process
GO:0009086 methionine biosynthetic process
GO:0009410 response to xenobiotic stimulus
GO:0033274 response to vitamin B2
GO:0035999 tetrahydrofolate interconversion
GO:0043200 response to amino acid
GO:0046500 S-adenosylmethionine metabolic process
GO:0046653 tetrahydrofolate metabolic process
GO:0050667 homocysteine metabolic process
GO:0051593 response to folic acid
GO:0070555 response to interleukin-1
GO:0070828 heterochromatin organization
Cellular Component
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:6fcx, PDBe:6fcx, PDBj:6fcx
PDBsum6fcx
PubMed29891918
UniProtP42898|MTHR_HUMAN Methylenetetrahydrofolate reductase (NADPH) (Gene Name=MTHFR)

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