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Receptor Information

>8qa6 Chain B (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 ID

FAD

InChI

InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1

InChIKey

VWWQXMAJTJZDQX-UYBVJOGSSA-N

SMILES

Software	SMILES
CACTVS 3.341	Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0	Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0	Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341	Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04	O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C

Formula

C27 H33 N9 O15 P2

Name

FLAVIN-ADENINE DINUCLEOTIDE

PDB chain

8qa6 Chain B Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8qa6 Dynamic inter-domain transformations mediate the allosteric regulation of human 5, 10-methylenetetrahydrofolate reductase
Resolution	2.91 Å
Binding residue (original residue number in PDB)	W95 H127 L156 R157 G158 D159 Y174 A175 A195 Y197 H201 A204 D210 H213 K217 Y404
Binding residue (residue number reindexed from 1)	W52 H84 L113 R114 G115 D116 Y121 A122 A142 Y144 H148 A151 D157 H160 K164 Y313
Annotation score	2

Enzyme Commision number

1.5.1.53: methylenetetrahydrofolate reductase (NADPH).

	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

PDB	RCSB:8qa6, PDBe:8qa6, PDBj:8qa6
PDBsum	8qa6
PubMed	38622112
UniProt	P42898\|MTHR_HUMAN Methylenetetrahydrofolate reductase (NADPH) (Gene Name=MTHFR)

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Structure of PDB 8qa6 Chain B Binding Site BS02