Structure of PDB 1z69 Chain A Binding Site BS01

Receptor Information
>1z69 Chain A (length=327) Species: 2208 (Methanosarcina barkeri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKFGIEFVPSDPALKIAYYAKLSEQQGFDHVWITDHYNNRDVYSTLTVLA
LNTNSIKIGPGVTNSYTRNPAITASSIASIAEISGGRAVLGLGPGDKATF
DAMGIAWKKPLATTKEAIQAIRDFISGKKVSMDGEMIKFAGAKLAFKAGN
IPIYMGAQGPKMLELAGEIADGVLINASHPKDFEVAVEQIKKGAEKAGRD
PSEVDVTAYACFSIDKDPVKAVNAAKVVVAFIVAGSPDLVLERHGIPVEA
KSQIGAAIAKGDFGALMGGLVTPQMIEAFSICGTPDDCMKRIKDLEAIGV
TQIVAGSPIGPAKEKAIKLIGKEIIAK
Ligand information
Ligand IDF42
InChIInChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,35-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/t12-,16-,17-,19-,20+,23-/m0/s1
InChIKeyGEHSZWRGPHDXJO-NALJQGANSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](O[P](O)(=O)OC[CH](O)[CH](O)[CH](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13)C(=O)N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.5C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)O[P@](=O)(O)OC[C@H]([C@H]([C@H](CN1c2cc(ccc2C=C3C1=NC(=O)NC3=O)O)O)O)O
OpenEye OEToolkits 1.7.5CC(C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OCC(C(C(CN1c2cc(ccc2C=C3C1=NC(=O)NC3=O)O)O)O)O
CACTVS 3.385C[C@H](O[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)C(OP(=O)(O)OCC(O)C(O)C(O)CN3c1c(ccc(O)c1)C=C2C3=NC(=O)NC2=O)C)CCC(=O)O
FormulaC29 H36 N5 O18 P
NameCOENZYME F420
ChEMBL
DrugBankDB03913
ZINCZINC000198210272
PDB chain1z69 Chain A Residue 328 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1z69 Crystal structure of methylenetetrahydromethanopterin reductase (Mer) in complex with coenzyme F420: Architecture of the F420/FMN binding site of enzymes within the nonprolyl cis-peptide containing bacterial luciferase family
Resolution2.61 Å
Binding residue
(original residue number in PDB)		T34 D35 H36 G61 V62 P94 G95 D96 W107 K109 P110 L111 A112 G156 Q158 G159 P160 K161 M162 L174 N176 Y209
Binding residue
(residue number reindexed from 1)		T34 D35 H36 G61 V62 P94 G95 D96 W107 K109 P110 L111 A112 G156 Q158 G159 P160 K161 M162 L174 N176 Y209
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H36 Y37 D96
Catalytic site (residue number reindexed from 1) H36 Y37 D96
Enzyme Commision number 1.5.98.2: 5,10-methylenetetrahydromethanopterin reductase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0018537 coenzyme F420-dependent N5,N10-methenyltetrahydromethanopterin reductase activity
Biological Process
GO:0006730 one-carbon metabolic process
GO:0015948 methanogenesis
GO:0019386 methanogenesis, from carbon dioxide
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1z69, PDBe:1z69, PDBj:1z69
PDBsum1z69
PubMed15937276
UniProtQ46FV4|MER_METBF 5,10-methylenetetrahydromethanopterin reductase (Gene Name=mer)

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