Structure of PDB 1ib0 Chain A Binding Site BS02

Receptor Information
>1ib0 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 IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain1ib0 Chain A Residue 1994 [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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PDB1ib0 The structure and biochemistry of NADH-dependent cytochrome b5 reductase are now consistent.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		K110 Y112 T181 G182 N209 Q210 D239 F251 G274 P275 P276 P277 M278
Binding residue
(residue number reindexed from 1)		K82 Y84 T153 G154 N181 Q182 D211 F223 G246 P247 P248 P249 M250
Annotation score4
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:1ib0, PDBe:1ib0, PDBj:1ib0
PDBsum1ib0
PubMed11695905
UniProtP20070|NB5R3_RAT NADH-cytochrome b5 reductase 3 (Gene Name=Cyb5r3)

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