Structure of PDB 1qlb Chain A Binding Site BS01

Receptor Information
>1qlb Chain A (length=655) Species: 844 (Wolinella succinogenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKVQYCDSLVIGGGLAGLRAAVATQQKGLSTIVLSLIPVKRSHSAAAQGG
MQASLGNSKMSDGDNEDLHFMDTVKGSDWGCDQKVARMFVNTAPKAIREL
AAWGVPWTRIHKGDRMAIINAQKTTITEEDFRHGLIHSRDFGGTKKWRTC
YTADATGHTMLFAVANECLKLGVSIQDRKEAIALIHQDGKCYGAVVRDLV
TGDIIAYVAKGTLIATGGYGRIYKNTTNAVVCEGTGTAIALETGIAQLGN
MEAVQFHPTPLFPSGILLTEGCRGDGGILRDVDGHRFMPDYEPEKKELAS
RDVVSRRMIEHIRKGKGVQSPYGQHLWLDISILGRKHIETNLRDVQEICE
YFAGIDPAEKWAPVLPMQHYSMGGIRTDYRGEAKLKGLFSAGEAACWDMH
GFNRLGGNSVSEAVVAGMIVGEYFAEHCANTQVDLETKTLEKFVKGQEAY
MKSLVESKGTEDVFKIKNRMKDVMDDNVGIFRDGPHLEKSVKELEELYKK
SKNVGIKNKRLHANPELEEAYRVPMMLKVALCVAKGALDRTESRGAHNRE
DYPKRDDINWLNRTLASWPNPEQTLPTLEYEALDVNEMEIAPRYRGYGAK
GNYIENPLSVKRQEEIDKIQSELEAAGKDRHAIQEALMPYELPAKYKARN
ERLGD
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 chain1qlb Chain A Residue 1656 [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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PDB1qlb Structure of Fumarate Reductase from Wolinella Succinogenes at 2.2 Angstroms Resolution
Resolution2.33 Å
Binding residue
(original residue number in PDB)		G12 G13 G14 A16 S35 L36 S42 H43 S44 A47 G49 G50 A181 A215 T216 G217 L267 H369 Y370 E393 G407 S409 V410
Binding residue
(residue number reindexed from 1)		G12 G13 G14 A16 S35 L36 S42 H43 S44 A47 G49 G50 A181 A215 T216 G217 L267 H369 Y370 E393 G407 S409 V410
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F141 Q255 H257 L267 E270 R273 R301 H369 Y370 R404
Catalytic site (residue number reindexed from 1) F141 Q255 H257 L267 E270 R273 R301 H369 Y370 R404
Enzyme Commision number 1.3.5.1: succinate dehydrogenase.
Gene Ontology
Molecular Function
GO:0000104 succinate dehydrogenase activity
GO:0008177 succinate dehydrogenase (quinone) activity
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0009061 anaerobic respiration
GO:0022900 electron transport chain
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1qlb, PDBe:1qlb, PDBj:1qlb
PDBsum1qlb
PubMed10586875
UniProtP17412|FRDA_WOLSU Fumarate reductase flavoprotein subunit (Gene Name=frdA)

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