Structure of PDB 7oub Chain B Binding Site BS01

Receptor Information
>7oub Chain B (length=173) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPQIPLCANLVPVPITNATLDRITGKWFYIASAFRNEEYNKSVQEIQATF
FYFTPNKTEDTIFLREYQTRQNQCFYNSSYLNVQRENGTVSRYEGGREHV
AHLLFLRDTKTLMFGSYLDDEKNWGLSFYADKPETTKEQLGEFYEALDCL
RIPRSDVMYTDWKKDKCEPLEKQ
Ligand information
Ligand IDUCN
InChIInChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1
InChIKeyPBCZSGKMGDDXIJ-HQCWYSJUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN[CH]1C[CH]2O[C](C)([CH]1OC)n3c4ccccc4c5c6[CH](O)NC(=O)c6c7c8ccccc8n2c7c35
ACDLabs 10.04O=C5NC(O)c4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC(NC)C8OC)C
OpenEye OEToolkits 1.5.0C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)N[C@@H]8O)NC)OC
CACTVS 3.341CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6[C@@H](O)NC(=O)c6c7c8ccccc8n2c7c35
OpenEye OEToolkits 1.5.0CC12C(C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8O)NC)OC
FormulaC28 H26 N4 O4
Name7-HYDROXYSTAUROSPORINE
ChEMBLCHEMBL1236539
DrugBankDB01933
ZINCZINC000003814435
PDB chain7oub Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7oub The structural basis for high affinity binding of alpha 1-acid glycoprotein to the potent antitumor compound UCN-01.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		Y27 Y37 V41 F49 L62 E64 L79 V88 R90 A99 F112 Y127
Binding residue
(residue number reindexed from 1)		Y29 Y39 V43 F51 L64 E66 L81 V90 R92 A101 F114 Y129
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
Biological Process
GO:0002682 regulation of immune system process
GO:0006953 acute-phase response
GO:0032731 positive regulation of interleukin-1 beta production
GO:0032732 positive regulation of interleukin-1 production
GO:0032760 positive regulation of tumor necrosis factor production
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0031093 platelet alpha granule lumen
GO:0035578 azurophil granule lumen
GO:0035580 specific granule lumen
GO:0062023 collagen-containing extracellular matrix
GO:0070062 extracellular exosome
GO:0072562 blood microparticle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7oub, PDBe:7oub, PDBj:7oub
PDBsum7oub
PubMed34758357
UniProtP19652|A1AG2_HUMAN Alpha-1-acid glycoprotein 2 (Gene Name=ORM2)

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