Structure of PDB 6hd1 Chain A Binding Site BS01

Receptor Information
>6hd1 Chain A (length=436) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QETVCIFGTGDFGRSLGLKMLQCGYSVVFGSRNPQKTTLLPSGAEVLSYS
EAAKKSGIIIIAIHREHYDFLTELTEVLNGKILVDISNNLKINQYPESNA
EYLAHLVPGAHVVKAFNTISAWALQSGALDASRQVFVCGNDSKAKQRVMD
IVRNLGLTPMDQGSLMAAKEIEKYPLQLFPMWRFPFYLSAVLCVFLFFYC
VIRDVIYPYVYEKKDNTFRMAISIPNRIFPITALTLLALVYLPGVIAAIL
QLYRGTKYRRFPDWLDHWMLCRKQLGLVALGFAFLHVLYTLVIPIRYYVR
WRLGNLTVTQAILKKENPFSTSSAWLSDSYVALGILGFFLFVLLGITSLP
SVSNAVNWREFRFVQSKLGYLTLILCTAHTLVYGGKRFLSPSNLRWYLPA
AYVLGLIIPCTVLVIKFVLIMPCVDNTLTRIRQGWE
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)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[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]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)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain6hd1 Chain A Residue 501 [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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PDB6hd1 Cryo-EM structures of human STEAP4 reveal mechanism of iron(III) reduction.
Resolution3.8 Å
Binding residue
(original residue number in PDB)		G28 D29 F30 R50 Y67 A80 I81 H82 H85 S105 N106 I137
Binding residue
(residue number reindexed from 1)		G10 D11 F12 R32 Y49 A62 I63 H64 H67 S87 N88 I119
Annotation score4
Enzymatic activity
Enzyme Commision number 1.16.1.-
Gene Ontology
Molecular Function
GO:0008823 cupric reductase (NADH) activity
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0052851 ferric-chelate reductase (NADPH) activity
GO:0071949 FAD binding
Biological Process
GO:0006826 iron ion transport
GO:0015677 copper ion import
GO:0033212 iron import into cell
GO:0045444 fat cell differentiation
GO:0070207 protein homotrimerization
GO:0098706 iron ion import across cell outer membrane
Cellular Component
GO:0000139 Golgi membrane
GO:0005654 nucleoplasm
GO:0005768 endosome
GO:0005794 Golgi apparatus
GO:0005886 plasma membrane
GO:0010008 endosome membrane
GO:0016020 membrane
GO:0031901 early endosome membrane
GO:0070062 extracellular exosome

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6hd1, PDBe:6hd1, PDBj:6hd1
PDBsum6hd1
PubMed30337524
UniProtQ687X5|STEA4_HUMAN Metalloreductase STEAP4 (Gene Name=STEAP4)

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