Structure of PDB 5hi6 Chain B Binding Site BS01

Receptor Information
>5hi6 Chain B (length=162) Species: 214092 (Yersinia pestis CO92) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAMIISLIAALAADRVIGMENAMPWHLPADLAWFKRNTLNKPVIMGRKTF
ESIGRPLPGRLNIVISSQPGTDERVTWAASIEEALAFAGNAEEVMVMGGG
RVYKQFLDRANRMYLTHIDAEVGGDTHFPDYEPDEWESVFSEFHDADEAN
SHSYCFEILERR
Ligand information
Ligand IDMTX
InChIInChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
InChIKeyFBOZXECLQNJBKD-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
CACTVS 3.341CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)N(C)Cc2nc3c(nc2)nc(nc3N)N)CCC(=O)O
OpenEye OEToolkits 1.5.0CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
FormulaC20 H22 N8 O5
NameMETHOTREXATE
ChEMBLCHEMBL34259
DrugBankDB00563
ZINCZINC000001529323
PDB chain5hi6 Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5hi6 The high resolution structure of dihydrofolate reductase from Yersinia pestis complex with methotrexate as closed form
Resolution2.051 Å
Binding residue
(original residue number in PDB)		I6 A7 A8 D28 L29 F32 K33 S50 R53 R58 M95
Binding residue
(residue number reindexed from 1)		I8 A9 A10 D30 L31 F34 K35 S52 R55 R60 M97
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) I6 M21 W23 D28 L29 F32 L55 V92 T114
Catalytic site (residue number reindexed from 1) I8 M23 W25 D30 L31 F34 L57 V94 T116
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
Gene Ontology
Molecular Function
GO:0004146 dihydrofolate reductase activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0050661 NADP binding
Biological Process
GO:0006730 one-carbon metabolic process
GO:0046452 dihydrofolate metabolic process
GO:0046654 tetrahydrofolate biosynthetic process
GO:0046655 folic acid metabolic process
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:5hi6, PDBe:5hi6, PDBj:5hi6
PDBsum5hi6
PubMed
UniProtA0A3N4BLI0

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