Structure of PDB 1umk Chain A Binding Site BS01

Receptor Information
>1umk Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPAITLESPDIKYPLRLIDREIISHDTRRFRFALPSPQHILGLPVGQHIY
LSARIDGNLVVRPYTPISSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQY
LESMQIGDTIEFRGPSGLLVYQGKGKFAIRPDKKSNPIIRTVKSVGMIAG
GTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNKHS
ARFKLWYTLDRAPEAWDYGQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMI
QYACLPNLDHVGHPTERCFVF
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 chain1umk Chain A Residue 1301 [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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PDB1umk Structure of human erythrocyte NADH-cytochrome b5 reductase.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		R91 P92 Y93 T94 V108 I109 Y112 F113 F120 G123 G124 K125 M126 S127 T181 T184
Binding residue
(residue number reindexed from 1)		R62 P63 Y64 T65 V79 I80 Y83 F84 F91 G94 G95 K96 M97 S98 T152 T155
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) H77 Y93 T94 C273
Catalytic site (residue number reindexed from 1) H48 Y64 T65 C244
Enzyme Commision number 1.6.2.2: cytochrome-b5 reductase.
Gene Ontology
Molecular Function
GO:0004128 cytochrome-b5 reductase activity, acting on NAD(P)H
GO:0005515 protein binding
GO:0016208 AMP binding
GO:0016491 oxidoreductase activity
GO:0043531 ADP binding
GO:0050421 nitrite reductase (NO-forming) activity
GO:0050660 flavin adenine dinucleotide binding
GO:0051287 NAD binding
GO:0071949 FAD binding
Biological Process
GO:0006695 cholesterol biosynthetic process
GO:0006809 nitric oxide biosynthetic process
GO:0008015 blood circulation
Cellular Component
GO:0005576 extracellular region
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005741 mitochondrial outer membrane
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0005811 lipid droplet
GO:0005833 hemoglobin complex
GO:0016020 membrane
GO:0031966 mitochondrial membrane
GO:0035578 azurophil granule lumen
GO:1903958 nitric-oxide synthase complex

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1umk, PDBe:1umk, PDBj:1umk
PDBsum1umk
PubMed15502298
UniProtP00387|NB5R3_HUMAN NADH-cytochrome b5 reductase 3 (Gene Name=CYB5R3)

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