Structure of PDB 5odh Chain A Binding Site BS07

Receptor Information
>5odh Chain A (length=652) Species: 523845 (Methanothermococcus thermolithotrophicus DSM 2095) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEPRIGVYVCHCGVNIGGTVDCPDVTEFAKTLKNVVVARDYKYMCADPGQ
EMIKKDIKEHNLNRVVVAACSPRLHEPTFRRCVAEAGLNPFLFEFANIRE
HCSWVHMHEKEKATEKAKDLVRMAVAKARLLEPLEFIKVGVTQRALVIGG
GVAGIQTALDLGDMGFETILVEKTPSVGGRMAQLDKTFPTNDCSICILAP
KMVDVAKHPNVKLYAYSEVVDVQGYVGNFKVKIMKKARYIDETKCTGCGQ
CSEVCPIDVPNEFDMGIGMRKAIYKPFPQAVPAKYTIDKEHCIECGLCAK
VCGPNAIDFDQEPEIIEAEVGTIICAIGYDAFDPTVREEYGYGVYDNVVT
ALELERMINASGPTGGKVIRLSDGQKPKRIAFIQCVGSRDAKVGNKYCSN
VCCMYAMKNSQLIKEKSPDTEIDIYYMDIRAFSKGYEEFYERSAKQYGIK
FMRGRPSQVIEDPETGNLVVRAEDTLLGEILEKEYDLVVLSVGMVPTKSA
DEVQKILGISRTPDQFFMEAHPKLRPVDTATDGVYLAGACQGPKDIPASV
AQGSAAASRAAIPLAKGEVEVEPIIASVDAEICGGCGVCVKQCPYGAPRL
VEKDGKVVAEVISALCKGCGTCPAGCPSGALEQDHFKTIQLFKQIEGMFR
DT
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 chain5odh Chain A Residue 709 [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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PDB5odh Methanogenic heterodisulfide reductase (HdrABC-MvhAGD) uses two noncubane [4Fe-4S] clusters for reduction.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I149 G150 G151 G152 V153 A154 E173 K174 G180 R181 L185 T188 F189 I328 G329 Y330 E356 Y406 K409 S500 G539 K545 D546 I547
Binding residue
(residue number reindexed from 1)		I148 G149 G150 G151 V152 A153 E172 K173 G179 R180 L184 T187 F188 I327 G328 Y329 E355 Y405 K408 S499 G538 K544 D545 I546
Annotation score4
Enzymatic activity
Enzyme Commision number 1.8.-.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
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:5odh, PDBe:5odh, PDBj:5odh
PDBsum5odh
PubMed28818947
UniProtA0A2D0TCB9

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