Binding Site Information of Target

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Target General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T88752 Target Info
Target Name Ras-related C3 botulinum toxin substrate 1 (RAC1)
Synonyms Cell migration-inducing gene5 protein
Target Type Literature-reported Target
Gene Name RAC1
Biochemical Class Small GTPase
UniProt ID
RAC1_HUMAN
Drug Binding Sites of Target  Top
Ligand Name: Phosphomethylphosphonic Acid Guanylate Ester Ligand Info
Structure Description Rac1/PRK1 Complex PDB:2RMK
Method Solution NMR Resolution N.A. Mutation Yes [1]
PDB Sequence
MQAIKCVVVG
10
DGAVGKTCLL
20
ISYTTNAFPG
30
EYIPTVFDNY
40
SANVMVDGKP
50

VNLGLWDTAG
60
LEDYDRLRPL
70
SYPQTDVFLI
80
CFSLVSPASF
90
ENVRAKWYPE
100

VRHHCPNTPI
110
ILVGTKLDLR
120
DDKDTIEKLK
130
EKKLTPITYP
140
QGLAMAKEIG
150

AVKYLECSAL
160
TQRGLKTVFD
170
EAIRAVLCPP
180
PVKKRKRKCL
190
LL
Residue
Distance (Å)
ALA13
3.901
VAL14
1.674
GLY15
1.728
LYS16
2.109
THR17
1.998
CYS18
1.828
LEU19
3.985
PHE28
2.862
GLY30
3.346
GLU31
4.867
TYR32
4.397
ILE33
4.221
PRO34
3.396
THR35
3.444
ASP57
4.864
Residue
Distance (Å)
THR58
4.553
ALA59
2.482
GLY60
2.374
THR115
3.252
LYS116
1.921
LEU117
3.329
ASP118
2.028
LEU119
4.594
CYS157
4.386
SER158
1.876
ALA159
1.923
LEU160
2.136
THR161
4.161
LEU165
4.879
Ligand Name: 5'-Guanosine-Diphosphate-Monothiophosphate Ligand Info
Structure Description Activated Rac1 bound to its effector phospholipase C beta 2 PDB:2FJU
Method X-ray diffraction Resolution 2.20 Å Mutation No [2]
PDB Sequence
MQAIKCVVVG
10
DGAVGKTCLL
20
ISYTTNAFPG
30
EYIPTVFDNY
40
SANVMVDGKP
50

VNLGLWDTAG
60
QEDYDRLRPL
70
SYPQTDVFLI
80
CFSLVSPASF
90
ENVRAKWYPE
100

VRHHCPNTPI
110
ILVGTKLDLR
120
DDKDTIEKLK
130
EKKLTPITYP
140
QGLAMAKEIG
150

AVKYLECSAL
160
TQRGLKTVFD
170
EAIRAVL
Residue
Distance (Å)
GLY10
4.720
ASP11
3.784
GLY12
3.417
ALA13
2.955
VAL14
3.452
GLY15
3.075
LYS16
2.742
THR17
2.804
CYS18
2.796
LEU19
4.745
PHE28
3.280
PRO29
4.923
TYR32
3.008
ILE33
4.548
Residue
Distance (Å)
PRO34
3.832
THR35
2.888
ASP57
4.771
THR58
4.134
ALA59
3.954
GLY60
2.822
GLN61
4.202
LYS116
3.275
ASP118
2.808
LEU119
3.311
CYS157
4.971
SER158
3.573
ALA159
2.855
LEU160
3.347
Click to View More Binding Site Information of This Target and Ligand Pair
Ligand Name: Guanosine-5'-Diphosphate Ligand Info
Structure Description A structure of the GEF Kalirin DH1 domain in complex with the small GTPase Rac1 PDB:5O33
Method X-ray diffraction Resolution 1.64 Å Mutation No [3]
PDB Sequence
MQAIKCVVVG
10
DGAVGKTCLL
20
ISYTTNAFPG
30
EYIPTVFDNY
40
SANVMVDGKP
50

VNLGLWDTAG
60
QEDYDRLRPL
70
SYPQTDVFLI
80
CFSLVSPASF
90
ENVRAKWYPE
100

VRHHCPNTPI
110
ILVGTKLDLR
120
DDKDTIEKLK
130
EKKLTPITYP
140
QGLAMAKEIG
150

AVKYLECSAL
160
TQRGLKTVFD
170
EAIRAVL
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GDP or .GDP2 or .GDP3 or :3GDP;style chemicals stick;color identity;select .A:11 or .A:12 or .A:13 or .A:14 or .A:15 or .A:16 or .A:17 or .A:18 or .A:19 or .A:28 or .A:33 or .A:57 or .A:59 or .A:62 or .A:116 or .A:118 or .A:119 or .A:158 or .A:159 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
ASP11
3.690
GLY12
3.877
ALA13
2.812
VAL14
3.502
GLY15
2.997
LYS16
2.861
THR17
2.879
CYS18
2.596
LEU19
4.754
PHE28
3.890
Residue
Distance (Å)
ILE33
2.714
ASP57
4.965
ALA59
3.853
GLU62
4.591
LYS116
3.031
ASP118
2.727
LEU119
3.463
SER158
3.488
ALA159
2.829
LEU160
3.150
Click to View More Binding Site Information of This Target and Ligand Pair
Ligand Name: flavin mononucleotide Ligand Info
Structure Description Structure of a photoactivatable Rac1 containing the Lov2 C450A Mutant PDB:2WKQ
Method X-ray diffraction Resolution 1.60 Å Mutation Yes [4]
PDB Sequence
ATTLERIEKN
414
FVITDPRLPD
424
NPIIFASDSF
434
LQLTEYSREE
444
ILGRNARFLQ
454

GPETDRATVR
464
KIRDAIDNQT
474
EVTVQLINYT
484
KSGKKFWNLF
494
HLQPMRDQKG
504

DVQYFIGVQL
514
DGTEHVRDAA
524
EREGVMLIKK
534
TAENIDEAAK
544
ELIKCVVVGD
554

GAVGKTCLLI
564
SYTTNAFPGE
574
YIPTVFDNYS
584
ANVMVDGKPV
594
NLGLWDTAGL
604

EDYDRLRPLS
614
YPQTDVFLIC
624
FSLVSPASFH
634
HVRAKWYPEV
644
RHHCPNTPII
654

LVGTKLDLRD
664
DKDTIEKLKE
674
KKLTPITYPQ
684
GLAMAKEIGA
694
VKYLECSALT
704

QRGLKTVFDE
714
AIRAVLC
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FMN or .FMN2 or .FMN3 or :3FMN;style chemicals stick;color identity;select .A:416 or .A:417 or .A:418 or .A:425 or .A:434 or .A:449 or .A:450 or .A:451 or .A:453 or .A:454 or .A:463 or .A:466 or .A:467 or .A:470 or .A:480 or .A:482 or .A:492 or .A:494 or .A:496 or .A:509 or .A:510 or .A:511 or .A:513; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
VAL416
3.465
ILE417
4.988
THR418
3.522
ASN425
3.214
PHE434
4.849
ASN449
2.785
ALA450
3.600
ARG451
2.832
LEU453
3.397
GLN454
2.859
VAL463
3.403
ILE466
3.616
Residue
Distance (Å)
ARG467
3.764
ILE470
3.153
LEU480
3.612
ASN482
2.860
ASN492
3.048
PHE494
3.114
LEU496
3.378
PHE509
3.600
ILE510
3.673
GLY511
3.388
GLN513
2.999
Click to View More Binding Site Information of This Target and Ligand Pair
Ligand Name: Guanosine-5'-Triphosphate Ligand Info
Structure Description Structure of a photoactivatable Rac1 containing the Lov2 C450A Mutant PDB:2WKQ
Method X-ray diffraction Resolution 1.60 Å Mutation Yes [4]
PDB Sequence
ATTLERIEKN
414
FVITDPRLPD
424
NPIIFASDSF
434
LQLTEYSREE
444
ILGRNARFLQ
454

GPETDRATVR
464
KIRDAIDNQT
474
EVTVQLINYT
484
KSGKKFWNLF
494
HLQPMRDQKG
504

DVQYFIGVQL
514
DGTEHVRDAA
524
EREGVMLIKK
534
TAENIDEAAK
544
ELIKCVVVGD
554

GAVGKTCLLI
564
SYTTNAFPGE
574
YIPTVFDNYS
584
ANVMVDGKPV
594
NLGLWDTAGL
604

EDYDRLRPLS
614
YPQTDVFLIC
624
FSLVSPASFH
634
HVRAKWYPEV
644
RHHCPNTPII
654

LVGTKLDLRD
664
DKDTIEKLKE
674
KKLTPITYPQ
684
GLAMAKEIGA
694
VKYLECSALT
704

QRGLKTVFDE
714
AIRAVLC
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GTP or .GTP2 or .GTP3 or :3GTP;style chemicals stick;color identity;select .A:553 or .A:554 or .A:555 or .A:556 or .A:557 or .A:558 or .A:559 or .A:560 or .A:561 or .A:562 or .A:571 or .A:573 or .A:574 or .A:575 or .A:576 or .A:577 or .A:578 or .A:600 or .A:601 or .A:602 or .A:603 or .A:604 or .A:659 or .A:661 or .A:662 or .A:701 or .A:702 or .A:703; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY553
4.600
ASP554
3.779
GLY555
3.569
ALA556
2.914
VAL557
3.251
GLY558
2.979
LYS559
2.684
THR560
2.921
CYS561
2.770
LEU562
4.957
PHE571
3.584
GLY573
3.768
GLU574
4.448
TYR575
2.532
Residue
Distance (Å)
ILE576
4.424
PRO577
3.589
THR578
2.862
ASP600
4.823
THR601
3.911
ALA602
3.842
GLY603
2.828
LEU604
4.778
LYS659
3.202
ASP661
2.808
LEU662
3.449
SER701
3.593
ALA702
2.969
LEU703
3.298
Click to View More Binding Site Information of This Target and Ligand Pair
Ligand Name: Geran-8-YL geran Ligand Info
Structure Description Rac1-RhoGDI complex involved in NADPH oxidase activation PDB:1HH4
Method X-ray diffraction Resolution 2.70 Å Mutation No [5]
PDB Sequence
PQAIKCVVVG
10
DGAVGKTCLL
20
ISYTTNAFPG
30
EYIPTVFDNY
40
SANVMVDGKP
50

VNLGLWDTAG
60
QEDYDRLRPL
70
SYPQTDVSLI
80
CFSLVSPASF
90
ENVRAKWYPE
100

VRHHCPNTPI
110
ILVGTKLDLR
120
DDKDTIEKLK
130
EKKLTPITYP
140
QGLAMAKEIG
150

AVKYLECSAL
160
TQRGLKTVFD
170
EAIRAVLCPP
180
PVKKRKRKC
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GER or .GER2 or .GER3 or :3GER;style chemicals stick;color identity;select .A:188 or .A:189; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
LYS188
4.355
Residue
Distance (Å)
CYS189
3.840
Ligand Name: Phosphoaminophosphonic acid-guanylate ester Ligand Info
Structure Description SMALL G-PROTEIN PDB:1MH1
Method X-ray diffraction Resolution 1.38 Å Mutation Yes [6]
PDB Sequence
GSPQAIKCVV
8
VGDGAVGKTC
18
LLISYTTNAF
28
PGEYIPTVFD
38
NYSANVMVDG
48

KPVNLGLWDT
58
AGQEDYDRLR
68
PLSYPQTDVS
78
LICFSLVSPA
88
SFENVRAKWY
98

PEVRHHCPNT
108
PIILVGTKLD
118
LRDDKDTIEK
128
LKEKKLTPIT
138
YPQGLAMAKE
148

IGAVKYLECS
158
ALTQRGLKTV
168
FDEAIRAVLC
178
PPP
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GNP or .GNP2 or .GNP3 or :3GNP;style chemicals stick;color identity;select .A:10 or .A:11 or .A:12 or .A:13 or .A:14 or .A:15 or .A:16 or .A:17 or .A:18 or .A:19 or .A:28 or .A:31 or .A:32 or .A:33 or .A:34 or .A:35 or .A:57 or .A:58 or .A:59 or .A:60 or .A:61 or .A:116 or .A:118 or .A:119 or .A:158 or .A:159 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY10
4.611
ASP11
3.876
GLY12
3.444
ALA13
3.074
VAL14
3.301
GLY15
2.978
LYS16
2.658
THR17
2.945
CYS18
2.802
LEU19
4.924
PHE28
3.383
GLU31
3.027
TYR32
3.234
ILE33
3.949
Residue
Distance (Å)
PRO34
3.554
THR35
3.296
ASP57
4.894
THR58
4.125
ALA59
3.819
GLY60
2.803
GLN61
4.262
LYS116
3.125
ASP118
2.759
LEU119
3.463
SER158
3.485
ALA159
2.976
LEU160
3.301
Click to View More Binding Site Information of This Target and Ligand Pair
Ligand Name: N-{1-[(imidazo[1,2-a]pyridin-2-yl)methyl]-1H-pyrazol-4-yl}-N'-(5-methyl-1,2-oxazol-3-yl)urea Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of Kalirin/Rac1 in complex with MolPort-009-587-558 PDB:5QQJ
Method X-ray diffraction Resolution 1.90 Å Mutation No [7]
PDB Sequence
MQAIKCVVVG
10
DGAVGKTCLL
20
ISYTTNAFPG
30
EYIPTVFDNY
40
SANVMVDGKP
50

VNLGLWDTAG
60
QEDYDRLRPL
70
SYPQTDVFLI
80
CFSLVSPASF
90
ENVRAKWYPE
100

VRHHCPNTPI
110
ILVGTKLDLR
120
DDKDTIEKLK
130
EKKLTPITYP
140
QGLAMAKEIG
150

AVKYLECSAL
160
TQRGLKTVFD
170
EAIRAVL
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N6J or .N6J2 or .N6J3 or :3N6J;style chemicals stick;color identity;select .A:14 or .A:15 or .A:18 or .A:19 or .A:28 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:125 or .A:157 or .A:158 or .A:159 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
VAL14
3.346
GLY15
3.195
CYS18
4.033
LEU19
3.838
PHE28
3.659
THR115
3.852
LYS116
3.103
LEU117
4.524
Residue
Distance (Å)
ASP118
2.713
LEU119
3.566
THR125
4.272
CYS157
4.432
SER158
3.604
ALA159
3.122
LEU160
3.589
Ligand Name: Urea, N-ethyl-N'-(5-methyl-3-isoxazolyl)- Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of Kalirin/Rac1 in complex with Z56880342 PDB:5QQD
Method X-ray diffraction Resolution 1.91 Å Mutation No [8]
PDB Sequence
MQAIKCVVVG
10
DGAVGKTCLL
20
ISYTTNAFPG
30
EYIPTVFDNY
40
SANVMVDGKP
50

VNLGLWDTAG
60
QEDYDRLRPL
70
SYPQTDVFLI
80
CFSLVSPASF
90
ENVRAKWYPE
100

VRHHCPNTPI
110
ILVGTKLDLR
120
DDKDTIEKLK
130
EKKLTPITYP
140
QGLAMAKEIG
150

AVKYLECSAL
160
TQRGLKTVFD
170
EAIRAVL
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JGA or .JGA2 or .JGA3 or :3JGA;style chemicals stick;color identity;select .A:14 or .A:15 or .A:16 or .A:18 or .A:19 or .A:28 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:157 or .A:158 or .A:159 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
VAL14
3.217
GLY15
2.997
LYS16
4.829
CYS18
4.388
LEU19
3.857
PHE28
4.085
THR115
3.670
LYS116
3.132
Residue
Distance (Å)
LEU117
4.635
ASP118
2.707
LEU119
3.995
CYS157
4.280
SER158
3.460
ALA159
2.981
LEU160
3.892
Ligand Name: N-(5-methyl-1,2-oxazol-3-yl)-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(5-methylfuran-2-yl)butyl]urea Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of Kalirin/Rac1 in complex with MolPort-009-531-494 PDB:5QQE
Method X-ray diffraction Resolution 1.95 Å Mutation No [9]
PDB Sequence
MQAIKCVVVG
10
DGAVGKTCLL
20
ISYTTNAFPG
30
EYIPTVFDNY
40
SANVMVDGKP
50

VNLGLWDTAG
60
QEDYDRLRPL
70
SYPQTDVFLI
80
CFSLVSPASF
90
ENVRAKWYPE
100

VRHHCPNTPI
110
ILVGTKLDLR
120
DDKDTIEKLK
130
EKKLTPITYP
140
QGLAMAKEIG
150

AVKYLECSAL
160
TQRGLKTVFD
170
EAIRAVL
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N5S or .N5S2 or .N5S3 or :3N5S;style chemicals stick;color identity;select .A:14 or .A:15 or .A:18 or .A:19 or .A:28 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:157 or .A:158 or .A:159 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
VAL14
3.528
GLY15
3.347
CYS18
4.302
LEU19
3.759
PHE28
3.297
THR115
3.847
LYS116
3.199
Residue
Distance (Å)
LEU117
4.577
ASP118
2.641
LEU119
3.734
CYS157
4.423
SER158
3.439
ALA159
2.973
LEU160
3.705
Ligand Name: N-(1-benzyl-1H-pyrazol-4-yl)-N'-(5-methyl-1,2-oxazol-3-yl)urea Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of Kalirin/Rac1 in complex with MolPort-009-565-325 PDB:5QQM
Method X-ray diffraction Resolution 2.02 Å Mutation No [10]
PDB Sequence
MQAIKCVVVG
10
DGAVGKTCLL
20
ISYTTNAFPG
30
EYIPTVFDNY
40
SANVMVDGKP
50

VNLGLWDTAG
60
QEDYDRLRPL
70
SYPQTDVFLI
80
CFSLVSPASF
90
ENVRAKWYPE
100

VRHHCPNTPI
110
ILVGTKLDLR
120
DDKDTIEKLK
130
EKKLTPITYP
140
QGLAMAKEIG
150

AVKYLECSAL
160
TQRGLKTVFD
170
EAIRAVL
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N74 or .N742 or .N743 or :3N74;style chemicals stick;color identity;select .A:14 or .A:15 or .A:18 or .A:19 or .A:28 or .A:30 or .A:33 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:157 or .A:158 or .A:159 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
VAL14
3.295
GLY15
3.159
CYS18
4.006
LEU19
3.763
PHE28
3.906
GLY30
3.522
ILE33
4.382
THR115
3.784
Residue
Distance (Å)
LYS116
3.257
LEU117
4.611
ASP118
2.669
LEU119
3.850
CYS157
4.378
SER158
3.516
ALA159
2.948
LEU160
3.707
Ligand Name: N-[3-(methoxymethyl)phenyl]-N'-(5-methyl-1,2-oxazol-3-yl)urea Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of Kalirin/Rac1 in complex with MolPort-009-178-994 PDB:5QQI
Method X-ray diffraction Resolution 2.08 Å Mutation No [11]
PDB Sequence
MQAIKCVVVG
10
DGAVGKTCLL
20
ISYTTNAFPG
30
EYIPTVFDNY
40
SANVMVDGKP
50

VNLGLWDTAG
60
QEDYDRLRPL
70
SYPQTDVFLI
80
CFSLVSPASF
90
ENVRAKWYPE
100

VRHHCPNTPI
110
ILVGTKLDLR
120
DDKDTIEKLK
130
EKKLTPITYP
140
QGLAMAKEIG
150

AVKYLECSAL
160
TQRGLKTVFD
170
EAIRAVL
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N6D or .N6D2 or .N6D3 or :3N6D;style chemicals stick;color identity;select .A:14 or .A:15 or .A:18 or .A:19 or .A:28 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:122 or .A:157 or .A:158 or .A:159 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
VAL14
3.496
GLY15
3.225
CYS18
3.631
LEU19
3.951
PHE28
3.678
THR115
3.976
LYS116
3.193
LEU117
4.698
Residue
Distance (Å)
ASP118
2.846
LEU119
3.747
ASP122
3.652
CYS157
4.677
SER158
3.959
ALA159
3.365
LEU160
3.513
Ligand Name: N-methyl-5-({[(5-methyl-1,2-oxazol-3-yl)carbamoyl]amino}methyl)thiophene-2-sulfonamide Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of Kalirin/Rac1 in complex with MolPort-020-096-465 PDB:5QQH
Method X-ray diffraction Resolution 2.09 Å Mutation No [12]
PDB Sequence
MQAIKCVVVG
10
DGAVGKTCLL
20
ISYTTNAFPG
30
EYIPTVFDNY
40
SANVMVDGKP
50

VNLGLWDTAG
60
QEDYDRLRPL
70
SYPQTDVFLI
80
CFSLVSPASF
90
ENVRAKWYPE
100

VRHHCPNTPI
110
ILVGTKLDLR
120
DDKDTIEKLK
130
EKKLTPITYP
140
QGLAMAKEIG
150

AVKYLECSAL
160
TQRGLKTVFD
170
EAIRAVL
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N67 or .N672 or .N673 or :3N67;style chemicals stick;color identity;select .A:14 or .A:15 or .A:18 or .A:19 or .A:28 or .A:85 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:157 or .A:158 or .A:159 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
VAL14
3.310
GLY15
3.163
CYS18
4.360
LEU19
3.697
PHE28
3.458
VAL85
4.534
THR115
3.637
LYS116
3.148
Residue
Distance (Å)
LEU117
4.554
ASP118
2.673
LEU119
3.407
CYS157
4.348
SER158
3.482
ALA159
2.983
LEU160
3.630
Ligand Name: N-(5-methyl-1,2-oxazol-3-yl)-N'-[3-(4-phenylpiperazin-1-yl)propyl]urea Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of Kalirin/Rac1 in complex with MolPort-009-541-216 PDB:5QQG
Method X-ray diffraction Resolution 2.23 Å Mutation No [13]
PDB Sequence
MQAIKCVVVG
10
DGAVGKTCLL
20
ISYTTNAFPG
30
EYIPTVFDNY
40
SANVMVDGKP
50

VNLGLWDTAG
60
QEDYDRLRPL
70
SYPQTDVFLI
80
CFSLVSPASF
90
ENVRAKWYPE
100

VRHHCPNTPI
110
ILVGTKLDLR
120
DDKDTIEKLK
130
EKKLTPITYP
140
QGLAMAKEIG
150

AVKYLECSAL
160
TQRGLKTVFD
170
EAIRAVL
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N64 or .N642 or .N643 or :3N64;style chemicals stick;color identity;select .A:14 or .A:15 or .A:16 or .A:18 or .A:19 or .A:28 or .A:30 or .A:31 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:157 or .A:158 or .A:159 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
VAL14
3.074
GLY15
3.156
LYS16
4.954
CYS18
4.236
LEU19
3.974
PHE28
3.842
GLY30
4.140
GLU31
4.155
THR115
3.789
Residue
Distance (Å)
LYS116
3.328
LEU117
4.811
ASP118
2.836
LEU119
3.894
CYS157
4.515
SER158
3.625
ALA159
2.979
LEU160
3.788
Ligand Name: N-{1-[2-(diethylamino)ethyl]-1H-indol-5-yl}-N'-(5-methyl-1,2-oxazol-3-yl)urea Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of Kalirin/Rac1 in complex with MolPort-009-359-835 PDB:5QQK
Method X-ray diffraction Resolution 2.24 Å Mutation No [14]
PDB Sequence
MQAIKCVVVG
10
DGAVGKTCLL
20
ISYTTNAFPG
30
EYIPTVFDNY
40
SANVMVDGKP
50

VNLGLWDTAG
60
QEDYDRLRPL
70
SYPQTDVFLI
80
CFSLVSPASF
90
ENVRAKWYPE
100

VRHHCPNTPI
110
ILVGTKLDLR
120
DDKDTIEKLK
130
EKKLTPITYP
140
QGLAMAKEIG
150

AVKYLECSAL
160
TQRGLKTVFD
170
EAIRAVL
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N6V or .N6V2 or .N6V3 or :3N6V;style chemicals stick;color identity;select .A:14 or .A:15 or .A:16 or .A:18 or .A:19 or .A:28 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:125 or .A:157 or .A:158 or .A:159 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
VAL14
3.083
GLY15
2.995
LYS16
4.837
CYS18
4.309
LEU19
3.814
PHE28
3.743
THR115
3.632
LYS116
3.208
Residue
Distance (Å)
LEU117
4.695
ASP118
2.845
LEU119
3.417
THR125
4.682
CYS157
4.266
SER158
3.527
ALA159
2.941
LEU160
3.742
Ligand Name: N-(5-methyl-1,2-oxazol-3-yl)-N'-[2-(phenylsulfonyl)ethyl]urea Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of Kalirin/Rac1 in complex with MolPort-009-565-301 PDB:5QQL
Method X-ray diffraction Resolution 2.25 Å Mutation No [15]
PDB Sequence
MQAIKCVVVG
10
DGAVGKTCLL
20
ISYTTNAFPG
30
EYIPTVFDNY
40
SANVMVDGKP
50

VNLGLWDTAG
60
QEDYDRLRPL
70
SYPQTDVFLI
80
CFSLVSPASF
90
ENVRAKWYPE
100

VRHHCPNTPI
110
ILVGTKLDLR
120
DDKDTIEKLK
130
EKKLTPITYP
140
QGLAMAKEIG
150

AVKYLECSAL
160
TQRGLKTVFD
170
EAIRAVL
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N71 or .N712 or .N713 or :3N71;style chemicals stick;color identity;select .A:14 or .A:15 or .A:18 or .A:19 or .A:28 or .A:30 or .A:33 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:157 or .A:158 or .A:159 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
VAL14
3.147
GLY15
3.396
CYS18
4.441
LEU19
4.086
PHE28
3.983
GLY30
3.292
ILE33
4.430
THR115
4.026
Residue
Distance (Å)
LYS116
3.218
LEU117
4.590
ASP118
2.801
LEU119
4.037
CYS157
4.398
SER158
3.489
ALA159
2.927
LEU160
3.572
Ligand Name: N-cyclopropyl-2-(4-{[(5-methyl-1,2-oxazol-3-yl)carbamoyl]amino}-1H-pyrazol-1-yl)acetamide Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of Kalirin/Rac1 in complex with MolPort-010-382-606 PDB:5QQN
Method X-ray diffraction Resolution 2.26 Å Mutation No [16]
PDB Sequence
MQAIKCVVVG
10
DGAVGKTCLL
20
ISYTTNAFPG
30
EYIPTVFDNY
40
SANVMVDGKP
50

VNLGLWDTAG
60
QEDYDRLRPL
70
SYPQTDVFLI
80
CFSLVSPASF
90
ENVRAKWYPE
100

VRHHCPNTPI
110
ILVGTKLDLR
120
DDKDTIEKLK
130
EKKLTPITYP
140
QGLAMAKEIG
150

AVKYLECSAL
160
TQRGLKTVFD
170
EAIRAVL
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N5D or .N5D2 or .N5D3 or :3N5D;style chemicals stick;color identity;select .A:14 or .A:15 or .A:18 or .A:19 or .A:28 or .A:115 or .A:116 or .A:117 or .A:118 or .A:119 or .A:125 or .A:157 or .A:158 or .A:159 or .A:160; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
VAL14
3.939
GLY15
4.450
CYS18
4.265
LEU19
3.580
PHE28
3.887
THR115
3.381
LYS116
3.331
LEU117
4.913
Residue
Distance (Å)
ASP118
2.700
LEU119
4.001
THR125
4.561
CYS157
4.614
SER158
3.679
ALA159
3.040
LEU160
3.633
Ligand Name: N-ethyl-N'-1,3-thiazol-2-ylurea Ligand Info
Structure Description PanDDA analysis group deposition -- Crystal Structure of Kalirin/Rac1 in complex with MolPort-004-412-710 PDB:5QQF
Method X-ray diffraction Resolution 2.26 Å Mutation No [17]
PDB Sequence
MQAIKCVVVG
10
DGAVGKTCLL
20
ISYTTNAFPG
30
EYIPTVFDNY
40
SANVMVDGKP
50

VNLGLWDTAG
60
QEDYDRLRPL
70
SYPQTDVFLI
80
CFSLVSPASF
90
ENVRAKWYPE
100

VRHHCPNTPI
110
ILVGTKLDLR
120
DDKDTIEKLK
130
EKKLTPITYP
140
QGLAMAKEIG
150

AVKYLECSAL
160
TQRGLKTVFD
170
EAIRAVL
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N5V or .N5V2 or .N5V3 or :3N5V;style chemicals stick;color identity;select .A:14 or .A:15 or .A:18 or .A:19 or .A:28 or .A:33 or .A:115 or .A:116 or .A:118 or .A:119 or .A:157 or .A:158 or .A:159 or .A:160; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
VAL14
3.577
GLY15
3.294
CYS18
3.898
LEU19
3.799
PHE28
3.766
ILE33
4.957
THR115
3.625
Residue
Distance (Å)
LYS116
3.193
ASP118
3.006
LEU119
4.179
CYS157
4.341
SER158
3.658
ALA159
2.856
LEU160
3.956
Ligand Name: Aluminum fluoride Ligand Info
Structure Description Crystal structure of the complex between the GAP domain of the Pseudomonas aeruginosa ExoS toxin and human Rac PDB:1HE1
Method X-ray diffraction Resolution 2.00 Å Mutation No [18]
PDB Sequence
PQAIKCVVVG
10
DGAVGKTCLL
20
ISYTTNAFPG
30
EYIPTVFDNY
40
SANVMVDGKP
50

VNLGLWDTAG
60
QEDYDRLRPL
70
SYPQTDVFLI
80
CFSLVSPASF
90
ENVRAKWYPE
100

VRHHCPNTPI
110
ILVGTKLDLR
120
DDKDTIEKLK
130
EKKLTPITYP
140
QGLAMAKEIG
150

AVKYLECSAL
160
TQRGLKTVFD
170
EAIRAV
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .AF3 or .AF32 or .AF33 or :3AF3;style chemicals stick;color identity;select .C:10 or .C:11 or .C:12 or .C:13 or .C:16 or .C:17 or .C:32 or .C:33 or .C:34 or .C:35 or .C:58 or .C:59 or .C:60 or .C:61; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
Residue
Distance (Å)
GLY10
4.301
ASP11
4.075
GLY12
3.305
ALA13
3.588
LYS16
2.499
THR17
3.995
TYR32
4.723
Residue
Distance (Å)
ILE33
4.921
PRO34
4.434
THR35
2.900
THR58
3.648
ALA59
3.676
GLY60
2.686
GLN61
2.735
Click to View More Binding Site Information of This Target and Ligand Pair
References  Top
REF 1 The Rac1 polybasic region is required for interaction with its effector PRK1. J Biol Chem. 2008 Jan 18;283(3):1492-1500.
REF 2 Crystal structure of Rac1 bound to its effector phospholipase C-beta2. Nat Struct Mol Biol. 2006 Dec;13(12):1135-40.
REF 3 A structure of the GEF Kalirin DH1 domain in complex with the small GTPase Rac1
REF 4 A genetically encoded photoactivatable Rac controls the motility of living cells. Nature. 2009 Sep 3;461(7260):104-8.
REF 5 Crystal structure of the Rac1-RhoGDI complex involved in nadph oxidase activation. Biochemistry. 2001 Aug 28;40(34):10007-13.
REF 6 The crystal structure of human rac1, a member of the rho-family complexed with a GTP analogue. Nat Struct Biol. 1997 Feb;4(2):147-52.
REF 7 PanDDA analysis group deposition
REF 8 PanDDA analysis group deposition
REF 9 PanDDA analysis group deposition
REF 10 PanDDA analysis group deposition
REF 11 PanDDA analysis group deposition
REF 12 PanDDA analysis group deposition
REF 13 PanDDA analysis group deposition
REF 14 PanDDA analysis group deposition
REF 15 PanDDA analysis group deposition
REF 16 PanDDA analysis group deposition
REF 17 PanDDA analysis group deposition
REF 18 How the Pseudomonas aeruginosa ExoS toxin downregulates Rac. Nat Struct Biol. 2001 Jan;8(1):23-6.

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