Structure of PDB 1jnz Chain C Binding Site BS02

Receptor Information
>1jnz Chain C (length=642) Species: 224325 (Archaeoglobus fulgidus DSM 4304) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYYPKKYELYKADEVPTEVVETDILIIGGGFSGCGAAYEAAYWAKLGGLK
VTLVEKAAVERSGAVAQGLSAINTYIDLTGRSERQNTLEDYVRYVTLDMM
GLAREDLVADYARHVDGTVHLFEKWGLPIWKTPDGKYVREGQWQIMIHGE
SYKPIIAEAAKMAVGEENIYERVFIFELLKDNNDPNAVAGAVGFSVREPK
FYVFKAKAVILATGGATLLFRPRSTGEAAGRTWYAIFDTGSGYYMGLKAG
AMLTQFEHRFIPFRFKDGYGPVGAWFLFFKCKAKNAYGEEYIKTRAAELE
KYKPYGAAQPIPTPLRNHQVMLEIMDGNQPIYMHTEEALAELAGGDKKKL
KHIYEEAFEDFLDMTVSQALLWACQNIDPQEQPSEAAPAEPYIMGSHSGE
AGFWVCGPEDLMPEEYAKLFPLKYNRMTTVKGLFAIGDCAGANPHKFSSG
SFTEGRIAAKAAVRFILEQKPNPEIDDAVVEELKKKAYAPMERFMQYKDL
STADDVNPEYILPWQGLVRLQKIMDEYAAGIATIYKTNEKMLQRALELLA
FLKEDLEKLAARDLHELMRAWELVHRVWTAEAHVRHMLFRKETRWPGYYY
RTDYPELNDEEWKCFVCSKYDAEKDEWTFEKVPYVQVIEWSF
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 chain1jnz Chain C Residue 3000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1jnz Structure of adenylylsulfate reductase from the hyperthermophilic Archaeoglobus fulgidus at 1.6-A resolution
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G2031 S2033 E2056 K2057 S2063 G2064 A2065 L2070 A2072 I2073 N2074 F2175 I2176 A2213 T2214 G2215 W2234 Y2235 D2239 S2242 M2365 S2397 G2438 D2439 F2448 S2449 S2452
Binding residue
(residue number reindexed from 1)		G30 S32 E55 K56 S62 G63 A64 L69 A71 I72 N73 F174 I175 A212 T213 G214 W233 Y234 D238 S241 M364 S396 G437 D438 F447 S448 S451
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) N2074 E2141 W2234 R2265 D2361 H2398 S2449
Catalytic site (residue number reindexed from 1) N73 E140 W233 R264 D360 H397 S448
Enzyme Commision number 1.8.99.2: adenylyl-sulfate reductase.
Gene Ontology
Molecular Function
GO:0000104 succinate dehydrogenase activity
GO:0000166 nucleotide binding
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0009061 anaerobic respiration
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:1jnz, PDBe:1jnz, PDBj:1jnz
PDBsum1jnz
PubMed11842205
UniProtO28603

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