Structure of PDB 1qjd Chain A Binding Site BS05

Receptor Information
>1qjd 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
TRDKASAAILAQTGKSAYLIFDDSVRKSLSKIDKYIGLGVAPTADSLVKL
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 chain1qjd Chain A Residue 1573 [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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PDB1qjd Structural and Mechanistic Mapping of a Unique Fumarate Reductase
Resolution1.8 Å
Binding residue
(original residue number in PDB)		V132 G133 G135 A137 E156 K157 G163 N164 A165 L167 A168 A169 G170 G171 G278 T313 G314 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 G278 T313 G314 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 R402 H504 H505 R544
Catalytic site (residue number reindexed from 1) M236 Q363 H365 M375 E378 R381 R402 H504 H505 R544
Enzyme Commision number 1.3.2.4: fumarate reductase (cytochrome).
Gene Ontology
Molecular Function
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
Biological Process
GO:0008202 steroid metabolic process
Cellular Component
GO:0042597 periplasmic space

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1qjd, PDBe:1qjd, PDBj:1qjd
PDBsum1qjd
PubMed10581550
UniProtQ07WU7|FCCA_SHEFN Fumarate reductase (cytochrome) (Gene Name=fccA)

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