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Receptor Information

>1nco Chain B (length=113) Species: 1897 (Streptomyces carzinostaticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

AAPTATVTPSSGLSDGTVVKVAGAGLQAGTAYDVGQCAWVDTGVLACNPA
DFSSVTADANGSASTSLTVRRSFEGFLFDGTRWGTVDCTTAACQVGLSDA
AGNGPEGVAISFN

Ligand ID

CHR

InChI

InChI=1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/b21-6+/t17-,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1

InChIKey

QZGIWPZCWHMVQL-UIYAJPBUSA-N

SMILES

Software	SMILES
ACDLabs 10.04	O=C1OCC(O1)C23C#CC=7C(=CC#CC3O2)C(OC4OC(C(O)C(O)C4NC)C)C(OC(=O)c6c5cc(OC)cc(c5ccc6O)C)C=7
CACTVS 3.341	CN[CH]1[CH](O)[CH](O)[CH](C)O[CH]1O[CH]2[CH](OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)C=C5C#C[C]6(O[CH]6C#CC=C25)[CH]7COC(=O)O7
OpenEye OEToolkits 1.5.0	Cc1cc(cc2c1ccc(c2C(=O)OC3C=C4C#CC5(C(O5)C#CC=C4C3OC6C(C(C(C(O6)C)O)O)NC)C7COC(=O)O7)O)OC
OpenEye OEToolkits 1.5.0	Cc1cc(cc2c1ccc(c2C(=O)O[C@@H]3C=C\4C#C[C@]5([C@H](O5)C#C\C=C4\[C@H]3O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O)NC)[C@H]7COC(=O)O7)O)OC
CACTVS 3.341	CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@H]2[C@H](OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)C=C\5C#C[C@@]6(O[C@@H]6C#C\C=C2\5)[C@H]7COC(=O)O7

Formula

C35 H33 N O12

Name

NEOCARZINOSTATIN-CHROMOPHORE;
NCS-CHROMOPHORE

PDB chain

1nco Chain B Residue 114 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1nco Crystal structure of neocarzinostatin, an antitumor protein-chromophore complex.
Resolution	1.8 Å
Binding residue (original residue number in PDB)	G35 C37 L45 C47 P49 F52 F76 L77 F78 G80 Q94 G96 S98 G102
Binding residue (residue number reindexed from 1)	G35 C37 L45 C47 P49 F52 F76 L77 F78 G80 Q94 G96 S98 G102
Annotation score	1

Enzyme Commision number

	Biological Process
GO:0006952	defense response
GO:0042742	defense response to bacterium

PDB	RCSB:1nco, PDBe:1nco, PDBj:1nco
PDBsum	1nco
PubMed	8235619
UniProt	P0A3R9\|NCZS_STRCZ Neocarzinostatin (Gene Name=ncsA)

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Structure of PDB 1nco Chain B Binding Site BS01