The kinase is a trimer and there are 3 "correct answers" to this
docking problem.
This benchmark case is special. Because the alignments below
align only the residues visible in the
electron densities, you cannot see that there is a stretch of 9
residues missing in BOTH bound and unbound
structures 1KKL_A and 1JB1_A. We recommend modeling them in for
best docking results.
NOTE THAT IN THE ALIGNMENTS BELOW, GAPS MOST LIKELY INDICATE
RESIDUES MISSING IN THE ELECTRON DENSITY.
Alignment: 1KKL_A against 1JB1_A
Query=
(167 letters)
>1JB1_A
Length = 157
Score = 286 bits (733), Expect = 9e-83
Identities = 157/164 (95%), Positives = 157/164 (95%), Gaps = 7/164 (4%)
Query: 1 ERRSMHGVLVDIYGLGVLITGDSGVGKSETALELVQRGHRLIADDRVDVYQQDEQTIVGA 60
ERRS HGVLVDIYGLGVLITGDSGVGKSETALELVQRGHRLIADDRVDVYQQDEQTIVGA
Sbjct: 1 ERRS-HGVLVDIYGLGVLITGDSGVGKSETALELVQRGHRLIADDRVDVYQQDEQTIVGA 59
Query: 61 APPILSHLLEIRGLGIIDVMNLFGAGAVREDTTISLIVHLENWTPDEQTQLIFDVPVPKI 120
APPILSHLLEIRGLGIIDV NLFGAGAVREDTTISLIVHLENWTPD QLIFDVPVPKI
Sbjct: 60 APPILSHLLEIRGLGIIDV-NLFGAGAVREDTTISLIVHLENWTPD---QLIFDVPVPKI 115
Query: 121 TVPVKVGRNLAIIIEVAAMNFRAKSMGYDATKTFEKNLNHLIEH 164
TVPVKVGRNLAIIIEVAA NFRAKS GYDATKTFEKNLNHLIEH
Sbjct: 116 TVPVKVGRNLAIIIEVAA-NFRAKS-GYDATKTFEKNLNHLIEH 157
Alignment: 1KKL_H against 2HPR_
Query=
(86 letters)
>2HPR_
Length = 87
Score = 160 bits (405), Expect = 3e-45
Identities = 83/86 (96%), Positives = 84/86 (97%)
Query: 1 QKTFKVTADSGIHARPATVLVQTASKYDADVNLEYNGKTVNLKSIMGVMSLGIAKGAEIT 60
QKTFKVTADSGIHARPATVLVQTASKYDADVNLEYNGKTVNLKSIMGV+SLGIAKGAEIT
Sbjct: 2 QKTFKVTADSGIHARPATVLVQTASKYDADVNLEYNGKTVNLKSIMGVVSLGIAKGAEIT 61
Query: 61 ISASGADENDALNALEETMKSERLGE 86
ISASGADENDALNALEETMK E LGE
Sbjct: 62 ISASGADENDALNALEETMKCEGLGE 87