Structure of PDB 2eix Chain B Binding Site BS02

Receptor Information
>2eix Chain B (length=243) Species: 5791 (Physarum polycephalum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KREPALNPNEYKKFMLREKQIINHNTRLFRFNLHHPEDVVGLPIGQHMSV
KATVDGKEIYRPYTPVSSDDEKGYFDLIIKVYEKGQMSQYIDHLNPGDFL
QVRGPKGQFDYKPNMVKEMGMIAGGTGITPMLQVARAIIKNPKEKTIINL
IFANVNEDDILLRTELDDMAKKYSNFKVYYVLNNPPAGWTGGVGFVSADM
IKQHFSPPSSDIKVMMCGPPMMNKAMQGHLETLGYTPEQWFIF
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 chain2eix Chain B Residue 1302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2eix Structure of Physarum polycephalum cytochrome b5 reductase at 1.56 A resolution.
Resolution1.56 Å
Binding residue
(original residue number in PDB)		R99 P100 Y101 T102 I116 I117 Y120 K122 G123 M125 S126 T164 T167
Binding residue
(residue number reindexed from 1)		R61 P62 Y63 T64 I78 I79 Y82 K84 G85 M87 S88 T126 T129
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) H85 Y101 T102 C255
Catalytic site (residue number reindexed from 1) H47 Y63 T64 C217
Enzyme Commision number 1.6.2.2: cytochrome-b5 reductase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0051537 2 iron, 2 sulfur cluster binding
Biological Process
GO:0006221 pyrimidine nucleotide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2eix, PDBe:2eix, PDBj:2eix
PDBsum2eix
PubMed17401193
UniProtQ1HA49

[Back to BioLiP]