Structure of PDB 8qa6 Chain A Binding Site BS03

Receptor Information
>8qa6 Chain A (length=553) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RLREKMRRRLESGDKWFSLEFFPPRTAEGAVNLISRFDRMAAGGPLYIDV
TWHPAGDPGSDKETSSMMIASTAVNYCGLETILHMTCCRQRLEEITGHLH
KAKQLGLKNIMALRGDPGFNYAVDLVKHIRSEFGDYFDICVAGYPKGHPE
AGSFEADLKHLKEKVSAGADFIITQLFFEADTFFRFVKACTDMGITCPIV
PGIFPIQGYHSLRQLVKLSKLEVPQEIKDVIEPIKDNDAAIRNYGIELAV
SLCQELLASGLVPGLHFYTLNREMATTEVLKRLGMWTEEWDEFPNGRWGN
SSSPAFGELKDYYLFYLKSKSPKEELLKMWGEELTSEASVFEVFVLYLSG
EPNRNGHKVTCLPWNDEPLAAETSLLKEELLRVNRQGILTINSQPNINGK
PSSDPIVGWGPSGGYVFQKAYLEFFTSRETAEALLQVLKKYELRVNYHLV
NVKGENITNAPELQPNAVTWGIFPGREIIQPTVVDPVSFMFWKDEAFALW
IEQWGKLYEEESPSRTIIQYIHDNYFLVNLVDNDFPLDNCLWQVVEDTLE
LLN
Ligand information
Ligand IDSAM
InChIInChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27-/m0/s1
InChIKeyMEFKEPWMEQBLKI-FCKMPRQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[S@@+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O
CACTVS 3.341C[S+](CC[CH](N)C([O-])=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
ACDLabs 10.04[O-]C(=O)C(N)CC[S+](C)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC15 H22 N6 O5 S
NameS-ADENOSYLMETHIONINE
ChEMBLCHEMBL1235831
DrugBank
ZINC
PDB chain8qa6 Chain A Residue 703 [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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PDB8qa6 Dynamic inter-domain transformations mediate the allosteric regulation of human 5, 10-methylenetetrahydrofolate reductase
Resolution2.91 Å
Binding residue
(original residue number in PDB)		W389 Y438 L439 N456 A461 E463 T464 L471 T481 I482 N483 S484 Q485 Q509 T573
Binding residue
(residue number reindexed from 1)		W298 Y347 L348 N365 A370 E372 T373 L380 T390 I391 N392 S393 Q394 Q418 T482
Annotation score2
Enzymatic activity
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:8qa6, PDBe:8qa6, PDBj:8qa6
PDBsum8qa6
PubMed38622112
UniProtP42898|MTHR_HUMAN Methylenetetrahydrofolate reductase (NADPH) (Gene Name=MTHFR)

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