Structure of PDB 3gcd Chain D Binding Site BS01

Receptor Information

>3gcd Chain D (length=202) Species: 666 (Vibrio cholerae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KILHNQNVNSWGPITVTPTTDGGETRFDGQIIVQMENDPVVAKAAANLAG
KHAESSVVVQLDSDGNYRVVYGDPSKLDGKLRWQLVGHGRDHSETNNTRL
SGYSADELAVKLAKFQQSFNQAENINNKPDHISIVGCSLVSDDKQKGFGH
QFINAMDANGLRVDVSVRSSELAVDEAGRKHTKDANGDWVQKAENNKVSL
SW

Ligand information

Ligand ID

AZ0

InChI

InChI=1S/C30H48N4O8/c1-8-41-29(39)25(35)16-26(36)34(17-21(6)7)33-28(38)24(15-20(4)5)31-27(37)23(14-19(2)3)32-30(40)42-18-22-12-10-9-11-13-22/h9-13,19-21,23-25,35H,8,14-18H2,1-7H3,(H,31,37)(H,32,40)(H,33,38)/t23-,24-,25-/m0/s1

InChIKey

DDKYUZVIGXLULX-SDHOMARFSA-N

SMILES

Software	SMILES
ACDLabs 10.04	O=C(OCC)C(O)CC(=O)N(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C)CC(C)C
OpenEye OEToolkits 1.5.0	CCOC(=O)C(CC(=O)N(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)O
OpenEye OEToolkits 1.5.0	CCOC(=O)[C@H](CC(=O)N(CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)O
CACTVS 3.341	CCOC(=O)[CH](O)CC(=O)N(CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1
CACTVS 3.341	CCOC(=O)[C@@H](O)CC(=O)N(CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1

Formula

C30 H48 N4 O8

Name

ethyl (5S,8S,14S)-14-hydroxy-5,8,11-tris(2-methylpropyl)-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,11-tetraazapentadecan-15-oate

PDB chain

3gcd Chain D Residue 213 [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	3gcd Mechanistic and structural insights into the proteolytic activation of Vibrio cholerae MARTX toxin.
Resolution	2.35 Å
Binding residue (original residue number in PDB)	K4 V43 K46 A47 G90 H91 G92 C140 L175 A176 V177 W192
Binding residue (residue number reindexed from 1)	K1 V40 K43 A44 G87 H88 G89 C137 L172 A173 V174 W189
Annotation score	1

Enzymatic activity

Enzyme Commision number

2.3.1.-
3.4.22.-
6.3.2.-

External links

PDB	RCSB:3gcd, PDBe:3gcd, PDBj:3gcd
PDBsum	3gcd
PubMed	19465933
UniProt	Q9KS12\|MARTX_VIBCH Multifunctional-autoprocessing repeats-in-toxin (Gene Name=rtxA)

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