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Structure of PDB 2cbo Chain A Binding Site BS02

Receptor Information
>2cbo Chain A (length=115) Species: 1897 (Streptomyces carzinostaticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAPTATVTPSSGLSDGTVVKVAGAGLQAGTAYWVAQWARVDTGVWAYNPA
DNSSVTADANGSASTSLTVRRSFEGFLFDGTRWGTVDCTTAACQVGLSDA
AGNGPEGVAISFNHH
Ligand information
Ligand IDTH2
InChIInChI=1S/C23H32O5/c1-22-11-9-15(24)13-14(22)3-4-16-17-5-6-19(23(17,2)12-10-18(16)22)28-21(27)8-7-20(25)26/h13,16-19H,3-12H2,1-2H3,(H,25,26)/t16-,17-,18-,19-,22-,23-/m0/s1
InChIKeyCJQNBXFUHQZFOE-VYAQIDIUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC(=O)O)CCC4=CC(=O)CC[C@]34C
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)CCC(O)=O
ACDLabs 10.04O=C(O)CCC(=O)OC2CCC1C4C(CCC12C)C3(C(=CC(=O)CC3)CC4)C
OpenEye OEToolkits 1.5.0CC12CCC3C(C1CCC2OC(=O)CCC(=O)O)CCC4=CC(=O)CCC34C
CACTVS 3.341C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2OC(=O)CCC(O)=O
FormulaC23 H32 O5
NameTESTOSTERONE HEMISUCCINATE;
4-OXO-4-{[(8ALPHA,9BETA,10ALPHA,13ALPHA,14BETA,17ALPHA)-3-OXOANDROST-4-EN-17-YL]OXY}BUTANOIC ACID
ChEMBL
DrugBankDB08619
ZINCZINC000004025723
PDB chain2cbo Chain A Residue 121 [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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PDB2cbo Structures of in Vitro Evolved Binding Sites on Neocarzinostatin Scaffold Reveal Unanticipated Evolutionary Pathways.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		W37 W45 F78 Q94 E106 G107
Binding residue
(residue number reindexed from 1)		W37 W45 F78 Q94 E106 G107
Annotation score4
Binding affinityMOAD: Kd=40.15uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006952 defense response
GO:0042742 defense response to bacterium

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Molecular Function
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Biological Process
External links
PDB RCSB:2cbo, PDBe:2cbo, PDBj:2cbo
PDBsum2cbo
PubMed16529771
UniProtP0A3R9|NCZS_STRCZ Neocarzinostatin (Gene Name=ncsA)

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