Structure of PDB 7tai Chain C Binding Site BS03

Receptor Information
>7tai Chain C (length=424) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARKVTVGVIGSGDFAKSLTIRLIRCGYHVVIGSRNPKFASEFFPHVVDVT
HHEDALTKTNIIFVAIHREHYTSLWDLRHLLVGKILIDVSNNMRINQYPE
SNAEYLASLFPDSLIVKGFNVVSAWALQLGPKDASRQVYICSNNIQARQQ
VIELARQLNFIPIDLGSLSSAREIENLPLRLFTLWRGPVVVAISLATFFF
LYSFVRDVIHPYARNQQSDFYKIPIEIVNKTLPIVAITLLSLVYLAGLLA
AAYQLYYGTKYRRFPPWLETWLQCRKQLGLLSFFFAMVHVAYSLCLPMRR
SERYNEEEVWRIEMYISFGIMSLGLLSLLAVTSIPSVSNALNWREFSFIQ
STLGYVALLISTFHVLIYGWKRAFEEEYYRFYTPPNFVLALVLPSIVILG
KIILFLPCISRKLKRIKKGWEKSQ
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 chain7tai Chain C 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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PDB7tai Structure of STEAP2 in complex with ligands
Resolution3.2 Å
Binding residue
(original residue number in PDB)		Y271 G274 A277 A278 Q281 K303 G306 S378 Q395 K462
Binding residue
(residue number reindexed from 1)		Y244 G247 A250 A251 Q254 K276 G279 S333 Q350 K417
Annotation score2
Enzymatic activity
Enzyme Commision number 1.16.1.-
Gene Ontology
Molecular Function
GO:0008823 cupric reductase (NADH) activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0052851 ferric-chelate reductase (NADPH) activity
Biological Process
GO:0006826 iron ion transport
GO:0006893 Golgi to plasma membrane transport
GO:0006897 endocytosis
GO:0009725 response to hormone
GO:0015677 copper ion import
GO:0045055 regulated exocytosis
GO:0098705 copper ion import across plasma membrane
GO:0098706 iron ion import across cell outer membrane
GO:0098711 iron ion import across plasma membrane
Cellular Component
GO:0000139 Golgi membrane
GO:0005768 endosome
GO:0005769 early endosome
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0010008 endosome membrane
GO:0030140 trans-Golgi network transport vesicle

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7tai, PDBe:7tai, PDBj:7tai
PDBsum7tai
PubMed37983176
UniProtQ8NFT2|STEA2_HUMAN Metalloreductase STEAP2 (Gene Name=STEAP2)

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