Structure of PDB 1i7p Chain A Binding Site BS01

Receptor Information
>1i7p Chain A (length=272) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHMITLENPDIKYPLRLIDKEILSHDTRRFRFALPSPQHILGLPIGQHI
YLSTRIDGNLVIRPYTPVSSDDDKGFVDLVVKVYFKETHPKFPAGGKMSQ
YLENMNIGDTIEFRGPNGLLVYQGKGKFAIRADKKSNPVVRTVKSVGMIA
GGTGITPMLQVIRAVLKDPNDHTVCYLLFANQSEKDILLRPELEELRNEH
SSRFKLWYTVDKAPDAWDYSQGFVNEEMIRDHLPPPGEETLILMCGPPPM
IQFACLPNLERVGHPKERCFTF
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 chain1i7p Chain A Residue 301 [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]
PDB1i7p The structure and biochemistry of NADH-dependent cytochrome b5 reductase are now consistent.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R91 P92 Y93 T94 V108 V109 Y112 F120 G123 G124 K125 M126 S127 T181 T184 P185
Binding residue
(residue number reindexed from 1)		R63 P64 Y65 T66 V80 V81 Y84 F92 G95 G96 K97 M98 S99 T153 T156 P157
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) H77 Y93 T94 C273
Catalytic site (residue number reindexed from 1) H49 Y65 T66 C245
Enzyme Commision number 1.6.2.2: cytochrome-b5 reductase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:1i7p, PDBe:1i7p, PDBj:1i7p
PDBsum1i7p
PubMed11695905
UniProtP20070|NB5R3_RAT NADH-cytochrome b5 reductase 3 (Gene Name=Cyb5r3)

[Back to BioLiP]