Structure of PDB 7bkb Chain A Binding Site BS02

Receptor Information
>7bkb Chain A (length=662) Species: 323259 (Methanospirillum hungatei JF-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRIGVFVCHCGTNIAGSMSIDDVVNYAKTLPYVAVADQYQYMCSTPGQKK
IDDAIKEYNLTGVVVAACSPRLHEPTFRTATKEGGLNPFRFEMANIREQN
SWVHMHGMWDEATQKAKDQVRMAVAKAAKLEDLVPKSVPVEKTAMVVGGG
VAGMQAALDLASAGIKTYLIERTPTIGGRMSQLDKTFPTLDCSQCILTPK
MVDVGRHPNIEMMTYTEVEKVEGYIGNFDVTLRKKARGVLTPTEATAKGI
VGGGCNGCGDCSAVCPVIKPNPFEMGMAPRKAIYIYHAQVMPLIYTVDFD
SCVKCGLCVEACGDKKAIDLEMQDEFITVKVGTAVLATGYELFPIENKRE
WGYKQFDNVINALEFERLICASGPTGGHLVRPSDGKTPMKVGFVLCAGSR
DNTGIGKPYCSRFCCMYSLKHAHQIMEKIPGAVAYLFYMDIRSFGKMYEE
FYYRIQHEGAKFIRGRVANVLEDKETKNLHVFTEDTLLGRPVDVEVDLLV
LAAAVQPNEGANELRKKFGVSASQDGWMLEAHPKLNPCGTTTAGVFLAGV
CQGPKDIPDTVAQAEGAASAASIPIHMGEVELEPYFAMCIDELCAGCGMC
VNLCPYSALSLGEKNGRTVMVVTEAKCKGCGTCGGFCPGGAIKMQHFTTP
QIVAQIDAFFAG
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 chain7bkb Chain A Residue 702 [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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PDB7bkb Three-megadalton complex of methanogenic electron-bifurcating and CO 2 -fixing enzymes.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		V153 G156 V157 A158 E177 R178 G184 R185 L189 T192 F193 T344 G345 Y346 A368 F419 Y423 K426 V556 K561 D562 I563
Binding residue
(residue number reindexed from 1)		V147 G150 V151 A152 E171 R172 G178 R179 L183 T186 F187 T338 G339 Y340 A362 F413 Y417 K420 V550 K555 D556 I557
Annotation score4
Enzymatic activity
Enzyme Commision number 1.8.-.-
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding

View graph for
Molecular Function
External links
PDB RCSB:7bkb, PDBe:7bkb, PDBj:7bkb
PDBsum7bkb
PubMed34516836
UniProtQ2FKZ1

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