Structure of PDB 4qqu Chain A Binding Site BS02

Receptor Information
>4qqu Chain A (length=766) Species: 5476 (Candida albicans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVQSSVLGFPRIGGQRELKKITEAYWSGKATVEELLAKGKELREHNWKLQ
QKAGVDIIPSNDFSYYDQVLDLSLLFNAIPERYTKFDLAPIDVLFAMGRG
LQAAATTQAAVDVTALEMVKWFDSNYHYVRPTFSHSTEFKLNTAAGIKPV
DEFNEAKALGVQTRPVILGPVSYLYLGKADKDSLDLEPISLLPKILPVYK
ELLQKLKEAGAEQVQIDEPVLVLDLPEAVQSKFKEAYDALVGADVPELIL
TTYFGDVRPNLKAIENLPVAGFHFDFVRVPEQLDEVASILKDGQTLSAGV
VDGRNIWKTDFAKASAVVQKAIEKVGKDKVVVATSSSLLHTPVDLESETK
LDAVIKDWFSFATQKLDEVVVIAKNVSGEDVSKQLEANAASIKARSESSI
TNDPKVQERLTTINEALATRKAAFPERLTEQKAKYNLPLFPTTTIGSFPQ
TKDIRINRNKFAKGQITAEEYEAFINKEIETVVRFQEEIGLDVLVHGEPE
RNDMVQYFGEQLNGFAFTTNGWVQSYGSRYVRPPIIVGDVSRPKAMTVKE
SVYAQSITSKPMKGMLTGPVTILRWSFPRDDVSGKIQALQLGLALRDEVN
DLEGAGITVIQVDEPAIREGLPLRAGKERSDYLNWAAQSFRVATSGVENS
TQIHSHFCYSDLDPNHIKALDADVVSIEFSKKDDPNYIQEFSEYPNHIGL
GLFDIHSPRIPSKQEFVSRIEEILKVYPASKFWVNPDCGLKTRGWPEVKE
SLTNMVEAAKEFRAKY
Ligand information
Ligand ID39S
InChIInChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,31,33H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)/t15-,16-,17-,18-/m0/s1
InChIKeyRXWVHRYZTWZATH-XSLAGTTESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NC[C@H]2CNC3=C(N2)C(=O)NC(=N3)N
ACDLabs 12.01O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCC3NC2=C(N=C(N)NC2=O)NC3)CCC(=O)O
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NCC2CNC3=C(N2)C(=O)NC(=N3)N
CACTVS 3.385NC1=NC2=C(N[CH](CNc3ccc(cc3)C(=O)N[CH](CCC(=O)N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)CN2)C(=O)N1
CACTVS 3.385NC1=NC2=C(N[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)CN2)C(=O)N1
FormulaC29 H37 N9 O12
NameN-[4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid
ChEMBL
DrugBank
ZINCZINC000085544839
PDB chain4qqu Chain A Residue 805 [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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PDB4qqu The cobalamin-independent methionine synthase enzyme captured in a substrate-induced closed conformation.
Resolution2.98 Å
Binding residue
(original residue number in PDB)		R16 K19 N126 Q451 K453 R456 R459 N503 D504 M505 W523 S526 R530 Y531 V532 W576
Binding residue
(residue number reindexed from 1)		R16 K19 N125 Q450 K452 R455 R458 N502 D503 M504 W522 S525 R529 Y530 V531 W575
Annotation score3
Enzymatic activity
Enzyme Commision number 2.1.1.14: 5-methyltetrahydropteroyltriglutamate--homocysteine S-methyltransferase.
Gene Ontology
Molecular Function
GO:0003871 5-methyltetrahydropteroyltriglutamate-homocysteine S-methyltransferase activity
GO:0008168 methyltransferase activity
GO:0008172 S-methyltransferase activity
GO:0008270 zinc ion binding
GO:0046872 metal ion binding
Biological Process
GO:0006555 methionine metabolic process
GO:0006696 ergosterol biosynthetic process
GO:0008652 amino acid biosynthetic process
GO:0009086 methionine biosynthetic process
GO:0019280 L-methionine biosynthetic process from homoserine via O-acetyl-L-homoserine and cystathionine
GO:0032259 methylation
GO:0034605 cellular response to heat
GO:0052553 symbiont-mediated perturbation of host immune response
GO:0071266 'de novo' L-methionine biosynthetic process
Cellular Component
GO:0005634 nucleus
GO:0009277 fungal-type cell wall
GO:0009986 cell surface
GO:0030446 hyphal cell wall
GO:0062040 fungal biofilm matrix

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4qqu, PDBe:4qqu, PDBj:4qqu
PDBsum4qqu
PubMed25545590
UniProtP82610|METE_CANAL 5-methyltetrahydropteroyltriglutamate--homocysteine methyltransferase (Gene Name=MET6)

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