BioLiP

Receptor Information

>1o5p Chain A (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

1o5p Chain A Residue 114 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	1o5p Solution NMR Structure Investigation for Releasing Mechanism of Neocarzinostatin Chromophore from the Holoprotein
Resolution	N/A
Binding residue (original residue number in PDB)	G35 C37 W39 L45 F52 F76 F78 G96 S98 G102 N103
Binding residue (residue number reindexed from 1)	G35 C37 W39 L45 F52 F76 F78 G96 S98 G102 N103
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=10.00,Kd=0.1nM

Enzyme Commision number

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

PDB	RCSB:1o5p, PDBe:1o5p, PDBj:1o5p
PDBsum	1o5p
PubMed	15640161
UniProt	P0A3R9\|NCZS_STRCZ Neocarzinostatin (Gene Name=ncsA)

[Back to BioLiP]

Structure of PDB 1o5p Chain A Binding Site BS01