Structure of PDB 1xhc Chain A Binding Site BS01

Receptor Information
>1xhc Chain A (length=346) Species: 186497 (Pyrococcus furiosus DSM 3638) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKVVIVGNGPGGFELAKQLSQTYEVTVIDKEPVPYYSKPMLSHYIAGFIP
RNRLFPYSLDWYRKRGIEIRLAEEAKLIDRGRKVVITEKGEVPYDTLVLA
TGARAREPQIKGKEYLLTLRTIFDADRIKESIENSGEAIIIGGGFIGLEL
AGNLAEAGYHVKLIHRGAMFLGLDEELSNMIKDMLEETGVKFFLNSELLE
ANEEGVLTNSGFIEGKVKICAIGIVPNVDLARRSGIHTGRGILIDDNFRT
SAKDVYAIGDCAEYSGIIAGTAKAAMEQARVLADILKGEPRRYNFKFRST
VFKFGKLQIAIIGNTKGEGKWIEDNTKVFYIGAVVFNDIRKATKLE
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 chain1xhc Chain A Residue 360 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xhc NADH oxidase /nitrite reductase from Pyrococcus furiosus Pfu-1140779-001
Resolution2.35 Å
Binding residue
(original residue number in PDB)		V6 G7 G9 P10 G11 D29 K30 K38 P39 E74 A75 A100 T101 G102 L119 R120 F145 I146 E149 G259 D260 G270 T271 A272
Binding residue
(residue number reindexed from 1)		V6 G7 G9 P10 G11 D29 K30 K38 P39 E74 A75 A100 T101 G102 L119 R120 F145 I146 E149 G259 D260 G270 T271 A272
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) P10 K38 P39 F145 E149 M276
Catalytic site (residue number reindexed from 1) P10 K38 P39 F145 E149 M276
Enzyme Commision number 1.18.1.4: rubredoxin--NAD(P)(+) reductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:1xhc, PDBe:1xhc, PDBj:1xhc
PDBsum1xhc
PubMed
UniProtQ8U1K9|NROR_PYRFU NAD(P)H:rubredoxin oxidoreductase (Gene Name=PF1197)

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