Structure of PDB 7bkd Chain E Binding Site BS05

Receptor Information
>7bkd Chain E (length=411) Species: 323259 (Methanospirillum hungatei JF-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAKGDMLYAWAKDAEIQKKGECGGAVTALLKHALETKMVDAVVAIKKGKD
LYDAVPTVITNPEDIIQTAGSLHCGTLLIPKLIKKYLNGAKDMKLAVTCK
GCDAMAFYELAKRNQINLDNIIMIGVNCGGSVSPVTARKMISNKFGVDPD
TVHKEEIDKGQFIIEYEGGHKGIKIDELEEEGYGRRSNCRRCKMKIPRQA
DIAAGNWGVIGDKAGKATFLEICSEKGANLVNSAQSKGALEISPADPKGI
DIRAKVEKAMFNLGDEWRHRDFEGMGKGKDRLKLMMSESSKCIKCYACVE
ACPICYCIECSTKKPWYIAPGVLPTSFMFHLIRFAHVSDSCINCGQCEEL
CPMEIPNALFMHSQQVEIEKMFGHIPGQDMTPPIHAFVEEKAERARLDAT
GTDSIYTNIFT
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain7bkd Chain E Residue 505 [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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PDB7bkd Three-megadalton complex of methanogenic electron-bifurcating and CO 2 -fixing enzymes.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		E22 C23 G25 A26 V27 T28 I46 T69 G71 S72 L73 H74 G76 T99 K101 N128 C129 G130 G206 N207 W208 T219
Binding residue
(residue number reindexed from 1)		E21 C22 G24 A25 V26 T27 I45 T68 G70 S71 L72 H73 G75 T98 K100 N127 C128 G129 G205 N206 W207 T218
Annotation score4
Enzymatic activity
Enzyme Commision number 1.2.99.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0051536 iron-sulfur cluster binding
GO:0052592 oxidoreductase activity, acting on CH or CH2 groups, with an iron-sulfur protein as acceptor

View graph for
Molecular Function
External links
PDB RCSB:7bkd, PDBe:7bkd, PDBj:7bkd
PDBsum7bkd
PubMed34516836
UniProtQ2FME3

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