Structure of PDB 1q8j Chain B Binding Site BS01

Receptor Information
>1q8j Chain B (length=538) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRNRREVSKLLSERVLLLDGAYGTEFMKYGYDDLPEELNIKAPDVVLKVH
RSYIESGSDVILTNTFGATRMKLRKHGLEDKLDPIVRNAVRIARRAAGEK
LVFGDIGPTGELPYPLGSTLFEEFYENFRETVEIMVEEGVDGIIFETFSD
ILELKAAVLAAREVSRDVFLIAHMTFDEKGRSLTGTDPANFAITFDELDI
DALGINCSLGPEEILPIFQELSQYTDKFLVVEPNAGYPLKPHDFAVHIDS
YYELGVNIFGGCCGTTPEHVKLFRKVLGNRKPLQRKKKRIFAVSSPSKLV
TFDHFVVIGERINPAGRKKLWAEMQKGNEEIVIKEAKTQVEKGAEVLDVN
FGIESQIDVRYVEKIVQTLPYVSNVPLSLDIQNVDLTERALRAYPGRSLF
NSAKVDEEELEMKINLLKKYGGTLIVLLSFEERKEYFEKALKILERHDFS
DRVIFDPGVLPLGAEGKPVEVLKTIEFISSKGFNTTVGLSNLSPDRSYYN
TAFLVLGISKGLSSAIMNPLDETLMKTLNATLVILEKK
Ligand information
Ligand IDC2F
InChIInChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1
InChIKeyZNOVTXRBGFNYRX-STQMWFEESA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN1[CH](CNc2ccc(cc2)C(=O)N[CH](CCC(O)=O)C(O)=O)CNC3=C1C(=O)NC(=N3)N
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)NCC2N(C=3C(=O)NC(=NC=3NC2)N)C)CCC(=O)O
OpenEye OEToolkits 1.5.0CN1C(CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
OpenEye OEToolkits 1.5.0C[N@@]1[C@H](CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
CACTVS 3.341CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC3=C1C(=O)NC(=N3)N
FormulaC20 H25 N7 O6
Name5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID
ChEMBLCHEMBL1231574
DrugBankDB11256
ZINCZINC000002005305
PDB chain1q8j Chain B Residue 802 [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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PDB1q8j Structures of the N-terminal modules imply large domain motions during catalysis by methionine synthase.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		E320 A325 D390 N411 D473 N508 I536
Binding residue
(residue number reindexed from 1)		E310 A315 D380 N401 D456 N491 I516
Annotation score4
Enzymatic activity
Enzyme Commision number 2.1.1.13: methionine synthase.
Gene Ontology
Biological Process
GO:0042558 pteridine-containing compound metabolic process
GO:0044237 cellular metabolic process

View graph for
Biological Process
External links
PDB RCSB:1q8j, PDBe:1q8j, PDBj:1q8j
PDBsum1q8j
PubMed14752199
UniProtQ9WYA5

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