Structure of PDB 1jrx Chain A Binding Site BS05

Receptor Information
>1jrx Chain A (length=568) Species: 56812 (Shewanella frigidimarina) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADNLAEFHVQNQECDSCHTPDGELSNDSLTYENTQCVSCHGTLAEVAETT
KHEHYNAHASHFPGEVACTSCHSAHEKSMVYCDSCHSFDFNMPYAKKWLR
DEPTIAELAKDKSERQAALASAPHDTVDVVVVGSGGAGFSAAISATDSGA
KVILIEKEPVIGGNAKLAAGGMNAAWTDQQKAKKITDSPELMFEDTMKGG
QNINDPALVKVLSSHSKDSVDWMTAMGADLTDVGMMGGASVNRAHRPTGG
AGVGAHVVQVLYDNAVKRNIDLRMNTRGIEVLKDDKGTVKGILVKGMYKG
YYWVKADAVILATGGFAKNNERVAKLDPSLKGFISTNQPGAVGDGLDVAE
NAGGALKDMQYIQAHPTLSVKGGVMVTEAVRGNGAILVNREGKRFVNEIT
TADKASAAILAQTGKSAYLIFDDSVRKSLSKIDKYIGLGVAPTADSLVKL
GKMEGIDGKALTETVARYNSLVSSGKDTDFERPNLPRALNEGNYYAIEVT
PGVHHTMGGVMIDTKAEVMNAKKQVIPGLYGAGEVTGGVHGANRLGGNAI
SDIITFGRLAGEEAAKYS
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 chain1jrx Chain A Residue 1805 [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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PDB1jrx Kinetic and crystallographic analysis of the key active site acid/base arginine in a soluble fumarate reductase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V132 G133 G135 A137 E156 K157 G163 N164 A165 L167 A168 A169 G170 G171 R277 G278 T313 T336 Q338 D344 M375 H504 H505 G533 E534 G547 A549 I550 I553
Binding residue
(residue number reindexed from 1)		V132 G133 G135 A137 E156 K157 G163 N164 A165 L167 A168 A169 G170 G171 R277 G278 T313 T336 Q338 D344 M375 H504 H505 G533 E534 G547 A549 I550 I553
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) M236 Q363 H365 M375 E378 R381 A402 H504 H505 R544
Catalytic site (residue number reindexed from 1) M236 Q363 H365 M375 E378 R381 A402 H504 H505 R544
Enzyme Commision number 1.3.2.4: fumarate reductase (cytochrome).
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
Biological Process
GO:0008202 steroid metabolic process
GO:0009061 anaerobic respiration
GO:0019645 anaerobic electron transport chain
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1jrx, PDBe:1jrx, PDBj:1jrx
PDBsum1jrx
PubMed11591148
UniProtP0C278|FCCA_SHEFR Fumarate reductase (cytochrome) (Gene Name=fccA)

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