Structure of PDB 3ia4 Chain B Binding Site BS02

Receptor Information
>3ia4 Chain B (length=161) Species: 111291 (Moritella profunda) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIVSMIAALANNRVIGLDNKMPWHLPAELQLFKRATLGKPIVMGRNTFES
IGRPLPGRLNIVLSRQTDYQPEGVTVVATLEDAVVAAGDVEELMIIGGAT
IYNQCLAAADRLYLTHIELTTEGDTWFPDYEQYNWQEIEHESYAADDKNP
HNYRFSLLERV
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 chain3ia4 Chain B Residue 164 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ia4 Are the Catalytic Properties of Enzymes from Piezophilic Organisms Pressure Adapted?
Resolution1.7 Å
Binding residue
(original residue number in PDB)		I6 A7 M21 E28 L29 F32 K33 I51 R53 R58 I96
Binding residue
(residue number reindexed from 1)		I6 A7 M21 E28 L29 F32 K33 I51 R53 R58 I96
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) I6 M21 W23 E28 L29 F32 L55 L93 T115
Catalytic site (residue number reindexed from 1) I6 M21 W23 E28 L29 F32 L55 L93 T115
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004146 dihydrofolate reductase activity
GO:0016491 oxidoreductase activity
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:3ia4, PDBe:3ia4, PDBj:3ia4
PDBsum3ia4
PubMed19681091
UniProtQ70YQ6

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