PLANTS

Protein-Ligand ANT System

version 1.1

author: Oliver Korb

scientific contributors: T.E. Exner, T. Stuetzle

contact: Oliver.Korb@uni-konstanz.de

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Ligand data file: ligand1.mol2 (entry 1)
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Input molecule: ligand1.mol2

Description: Ligand1

Ligand rotatable bonds (3):

S1 (2 , S.3 ) -C7 (12 , C.2 )
S1 (2 , S.3 ) -C8 (13 , C.3 )
C8 (13 , C.3 ) -C9 (14 , C.2 )

Ligand formal charge table:

Ligand formal charge: 0.00

Atom type assignment for partial score term CHEMPLP-PLP:

ACCEPTOR(2):
O1( 3) N1( 4)

DONACC(1):
N2( 5)

NONPOLAR(16):
Cl1( 1) S1( 2) C1( 6) C2( 7) C3( 8)
C4( 9) C5( 10) C6( 11)
C7( 12) C8( 13) C9( 14) C10( 15) C11( 16)
C12( 17) C13( 18) C14( 19)

Atom type assignment for partial score term CHEM-HB:

ACCEPTOR(2):
O1( 3) N1( 4)

DONACC(1):
N2( 5)

NONPOLAR(16):
Cl1( 1) S1( 2) C1( 6) C2( 7) C3( 8)
C4( 9) C5( 10) C6( 11)
C7( 12) C8( 13) C9( 14) C10( 15) C11( 16)
C12( 17) C13( 18) C14( 19)

HYDROGEN(1):
H7( 26)

Intra-ligand score: CLASH2

Ligand clash pairs: 85

Ligand torsions: 11 (11 parameters matched)

Ligand input conformation score: 13527.62

PLPtotal,PLPparthbond,PLPpartsteric,PLPpartmetal,PLPpartrepulsive,PLPpartburpolar,L
IG_NUM_CLASH,LIG_NUM_CONTACT,LIG_NUM_NO_CONTACT,CHEMpartmetal,CHEMparthbond,CHEMpar
thbondCHO,DON,ACC,UNUSED_DON,UNUSED_ACC,CHEMPLP_CLASH2,TRIPOS_TORS

0,0,0,0,0,0,0,0,19,0,0,0,1,3,1,3,2.955,1.472

ACO iterations 215 time 0.00s evaluations 2302732

Cluster time 0.00s (max. 10 structures, RMSD similarity 2.00 A):

rank 1 score -90.23 file Ligand1_entry_00001_conf_01

rank 2 score -89.71 file Ligand1_entry_00001_conf_02
rank 3 score -87.25 file Ligand1_entry_00001_conf_03
rank 4 score -86.76 file Ligand1_entry_00001_conf_04
rank 5 score -84.42 file Ligand1_entry_00001_conf_05
rank 6 score -83.78 file Ligand1_entry_00001_conf_06
rank 7 score -83.68 file Ligand1_entry_00001_conf_07
rank 8 score -83.68 file Ligand1_entry_00001_conf_08
rank 9 score -82.05 file Ligand1_entry_00001_conf_09
rank 10 score -79.45 file Ligand1_entry_00001_conf_10