Structure of PDB 2bka Chain A Binding Site BS01

Receptor Information
>2bka Chain A (length=231) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EALSKLREDFRMQNKSVFILGASGETGRVLLKEILEQGLFSKVTLIGRRK
LTFDEEAYKNVNQEVVDFEKLDDYASAFQGHDVGFCCLGTTRGKAGAEGF
VRVDRDYVLKSAELAKAGGCKHFNLLSSKGADKSSNFLYLQVKGEVEAKV
EELKFDRYSVFRPGVLLCDRQESRPGEWLVRKFFGSLPDSWASGHSVPVV
TVVRAMLNNVVRPRDKQMELLENKAIHDLGK
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/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/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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)C1=CN(C=CC1)[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 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain2bka Chain A Residue 506 [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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PDB2bka Crystal Structure of Cc3 (Tip30): Implications for its Role as a Tumor Suppressor
Resolution1.7 Å
Binding residue
(original residue number in PDB)		G25 S27 G28 T30 R52 R53 F72 L92 G93 V107 L130 Y143 K147 G168 L170 K235
Binding residue
(residue number reindexed from 1)		G21 S23 G24 T26 R48 R49 F68 L88 G89 V103 L126 Y139 K143 G164 L166 K231
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.-
Gene Ontology
Molecular Function
GO:0003713 transcription coactivator activity
GO:0004674 protein serine/threonine kinase activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
Biological Process
GO:0001525 angiogenesis
GO:0006357 regulation of transcription by RNA polymerase II
GO:0006915 apoptotic process
GO:0030154 cell differentiation
GO:0043066 negative regulation of apoptotic process
GO:0043068 positive regulation of programmed cell death
GO:0045765 regulation of angiogenesis
GO:0045944 positive regulation of transcription by RNA polymerase II
GO:0046777 protein autophosphorylation
GO:0051170 import into nucleus
Cellular Component
GO:0005634 nucleus
GO:0005635 nuclear envelope
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol
GO:0016020 membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2bka, PDBe:2bka, PDBj:2bka
PDBsum2bka
PubMed15728189
UniProtQ9BUP3|HTAI2_HUMAN Oxidoreductase HTATIP2 (Gene Name=HTATIP2)

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