Docking experiments


flexible covalent docking

(GOLD 3.1.1) (SH 03/2007)

tethering

(SH, March/April 2007)
#
organism
receptor
tethering
ligand
best
result
command
1
E.coli
human
1f4c
1hvy
C146
C195
N-tosyl-D-proline
CID_445503

overview Erlanson et al., PNAS 2000, 97, 9367
first docking experiments, radius of 15A too small
2
human 1hvy C195 N-tosyl-D-proline
CID_445503
GoldScore:
2.4A@11/50-r15A
ChemScore:
radius 15A
3
E.coli 1f4c C146 N-tosyl-D-proline
CID_445503
GoldScore:
1.7A@9/10-r30A
1.9A@26/30-r25A
ChemScore:
0.7@7/30-r25A
radius 30A/25A
4
E.coli 1f4d L143C N-tosyl-D-proline
CID_445503
GoldScore:
1.9A@10/10-r25A
ChemScore:
2.6A@2/10-r25A
radius 25A
5
human
1hvy C195 N-tosyl-D-proline
CID_445503
GoldScore:
2.6A@2/10-r25A
ChemScore:
2.1@3/10-r25A
radius 15A/25A
6
E.coli 1f4e
(monomer)
-
N-tosyl-D-proline
CID_445504
GoldScore:
1.5A@1/30-r25A
(@1,2,3,4,12,20,26 2A)
ChemScore:
1.0A@26/30-r25A
(1.6A@1/30-r25A)
radius 25A,
not covalently bound
7
E.coli 1f4f
-
Glu-TP
CID_445505
GoldScore:

ChemScore:
1.4A@10/30-r25A
radius 25A,
not covalently bound
7 E.coli 1f4g -
Glu-TP-beta-Ala
CID_445506
GoldScore:

ChemScore:
radius 25A,
not covalently bound
8
E.coli
1f4c
C146 compounds of paper
ChemScore:
9
E.coli 1f4g
(dimer)
-
C8 peptide
SELSCQLY
ChemScore: radius 30A
10
E.coli 1f4e
(monomer)
-
C8 peptide
SELSCQLY
ChemScore: radius 50A




SH 23.04.2007

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