Structure of PDB 1he3 Chain A Binding Site BS02

Receptor Information
>1he3 Chain A (length=204) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVKKIAIFGATGQTGLTTLAQAVQAGYEVTVLVRDSSRLPSEGPRPAHVV
VGDVLQAADVDKTVAGQDAVIVLLGTRNDLSPTTVMSEGARNIVAAMKAH
GVDKVVACTSAFLLWDPTKVPPRLQAVTDDHIRMHKVLRESGLKYVAVMP
PHIGDQPLTGAYTVTLDGRGPSRVISKHDLGHFMLRCLTTDEYDGHSTYP
SHQY
Ligand information
Ligand IDMBV
InChIInChI=1S/C33H38N4O6/c1-7-20-18(5)32(42)36-26(20)14-28-22(9-11-30(38)39)16(3)24(34-28)13-25-17(4)23(10-12-31(40)41)29(35-25)15-27-21(8-2)19(6)33(43)37-27/h13-15,34H,7-12H2,1-6H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/b25-13-,26-14-,27-15-
InChIKeyOJKQMHYPQBCGFM-BMHFDQIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC1=C(C(=O)NC1=Cc2c(c(c([nH]2)\C=C/3\C(=C(C(=N3)\C=C/4\C(=C(C(=O)N4)C)CC)CCC(=O)O)C)C)CCC(=O)O)C
OpenEye OEToolkits 1.5.0CCC1=C(C(=O)NC1=Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)C)CC)CCC(=O)O)C)C)CCC(=O)O)C
CACTVS 3.341CCC1=C(C)C(=O)N\C1=C/c2[nH]c(\C=C3/N=C(\C=C4/NC(=O)C(=C4CC)C)C(=C3C)CCC(O)=O)c(C)c2CCC(O)=O
CACTVS 3.341CCC1=C(C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4CC)C)C(=C3C)CCC(O)=O)c(C)c2CCC(O)=O
FormulaC33 H38 N4 O6
NameMESOBILIVERDIN IV ALPHA
ChEMBL
DrugBankDB04363
ZINCZINC000103549499
PDB chain1he3 Chain A Residue 1207 [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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PDB1he3 Structure of Human Biliverdin Ix Beta Reductase, an Early Fetal Bilirubin Ix Producing Enzyme
Resolution1.4 Å
Binding residue
(original residue number in PDB)		T77 R78 N79 L81 F113 W116 R124 L125 P152 H153 R174
Binding residue
(residue number reindexed from 1)		T76 R77 N78 L80 F112 W115 R123 L124 P151 H152 R173
Annotation score3
Enzymatic activity
Enzyme Commision number 1.3.1.-
1.5.1.30: flavin reductase (NADPH).
2.6.99.-
Gene Ontology
Molecular Function
GO:0004074 biliverdin reductase [NAD(P)+] activity
GO:0005515 protein binding
GO:0008752 FMN reductase (NAD(P)H) activity
GO:0016491 oxidoreductase activity
GO:0016740 transferase activity
GO:0035605 peptidyl-cysteine S-nitrosylase activity
GO:0042602 riboflavin reductase (NADPH) activity
GO:0052873 FMN reductase (NADPH) activity
GO:0052874 FMN reductase (NADH) activity
Biological Process
GO:0030219 megakaryocyte differentiation
GO:0042167 heme catabolic process
GO:0046627 negative regulation of insulin receptor signaling pathway
Cellular Component
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0043231 intracellular membrane-bounded organelle
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1he3, PDBe:1he3, PDBj:1he3
PDBsum1he3
PubMed11224564
UniProtP30043|BLVRB_HUMAN Flavin reductase (NADPH) (Gene Name=BLVRB)

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