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Receptor
PDB id Resolution Class Description Source Keywords
3U6W 2.21 Å EC: 2.3.3.13 TRUNCATED M. TUBERCULOSIS LEUA (1-425) COMPLEXED WITH KIV MYCOBACTERIUM TUBERCULOSIS TIM BARREL TRANSFERASE
Ref.: REMOVAL OF THE C-TERMINAL REGULATORY DOMAIN OF ALPHA-ISOPROPYLMALATE SYNTHASE DISRUPTS FUNCTIONAL BINDING. BIOCHEMISTRY V. 51 2289 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:428;
B:428;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
KIV A:427;
B:427;
Valid;
Valid;
none;
none;
Kd = 120 nM
116.115 C5 H8 O3 CC(C)...
MN A:426;
B:426;
Part of Protein;
Part of Protein;
none;
none;
submit data
54.938 Mn [Mn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3U6W 2.21 Å EC: 2.3.3.13 TRUNCATED M. TUBERCULOSIS LEUA (1-425) COMPLEXED WITH KIV MYCOBACTERIUM TUBERCULOSIS TIM BARREL TRANSFERASE
Ref.: REMOVAL OF THE C-TERMINAL REGULATORY DOMAIN OF ALPHA-ISOPROPYLMALATE SYNTHASE DISRUPTS FUNCTIONAL BINDING. BIOCHEMISTRY V. 51 2289 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3U6W Kd = 120 nM KIV C5 H8 O3 CC(C)C(=O)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3U6W Kd = 120 nM KIV C5 H8 O3 CC(C)C(=O)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3U6W Kd = 120 nM KIV C5 H8 O3 CC(C)C(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: KIV; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 KIV 1 1
2 ALQ 0.5625 0.642857
3 LAC 0.444444 0.625
4 2OP 0.444444 0.625
5 PYR 0.411765 0.785714
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3U6W; Ligand: KIV; Similar sites found with APoc: 162
This union binding pocket(no: 1) in the query (biounit: 3u6w.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 2AOU CQA 1.71233
2 4O9S 2RY 1.86047
3 1F6D UDP 1.8617
4 1EWF PC1 1.87354
5 4EUU BX7 1.88088
6 4AG8 AXI 1.89873
7 1IR3 ANP 1.96078
8 3C2O NTM 2.04082
9 5ENZ UDP 2.07792
10 5FP4 YC8 2.09581
11 1YNH SUO 2.10773
12 3W8X FTK 2.10773
13 3F3E LEU 2.10773
14 4OCJ NDG 2.11082
15 3OVR 5SP 2.19298
16 5UI2 SUC 2.2082
17 2XIQ MLC 2.23097
18 1DB1 VDX 2.3166
19 3FV3 IVA VAL VAL STA ALA STA 2.35988
20 3STD MQ0 2.42424
21 5VSM MET 2.51572
22 5VSM 5AD 2.51572
23 2R5V HHH 2.52101
24 5LRT ADP 2.57611
25 5T9C G3P 2.61194
26 3CXO 1N5 2.6506
27 3CXO 3LR 2.6506
28 3PFG SAM 2.6616
29 3PFG TLO 2.6616
30 1NWW HPN 2.68456
31 3DG6 MUC 2.7248
32 1EOM NAG MAN MAN MAN NAG GAL NAG GAL 2.75862
33 2OMN IPH 2.76498
34 4I9A NCN 2.77778
35 1GZ4 ATP 2.8103
36 1QPR PPC 2.8169
37 5FS0 5JC 2.8436
38 4H6Q TFB 2.88462
39 4H6Q FAD 2.88462
40 2YG2 FLC 2.90698
41 5GZ9 ANP 2.95082
42 2NX1 PEP 2.99625
43 2NX1 RP5 2.99625
44 4ER2 IVA VAL VAL STA ALA STA 3.0303
45 6G0X RAM GLC GLA NAG NDG NAG 3.0445
46 5EPQ OLA 3.04878
47 1QD1 FON 3.07692
48 2Q09 DI6 3.125
49 5DX9 T6P 3.16456
50 4OCV ANP 3.16623
51 5ZMY TAR 3.18471
52 1DZK PRZ 3.18471
53 4Z1D PEP 3.26087
54 3EPO MP5 3.27869
55 2Y88 2ER 3.27869
56 3JSX FAD 3.2967
57 1NZY BCA 3.34572
58 1VFS DCS 3.36788
59 5J75 6GQ 3.40909
60 4KS7 X4Z 3.42466
61 1KBI FMN 3.51288
62 4HKP TKW 3.52564
63 4HKP 16B 3.52564
64 1SQI 869 3.56234
65 4ZXA H8N 3.57143
66 5KD6 6C7 3.57995
67 5KD6 LBU 3.57995
68 5DXI TRE 3.64238
69 1VKF CIT 3.7234
70 1DQX BMP 3.74532
71 5EPO TUD 3.81679
72 1UNB PN1 3.85852
73 1UNB AKG 3.85852
74 4LIT AKG 3.9312
75 3MI2 PFU 3.94265
76 1REQ DCA 3.98126
77 4OCT AKG 4.05405
78 3VKC FPQ 4.1958
79 4XDA RIB 4.20712
80 2QCD U5P 4.23077
81 3JRS A8S 4.32692
82 5A5W GUO 4.34783
83 2YJ0 420 4.34783
84 2F67 12B 4.34783
85 2F62 12M 4.34783
86 2A8Y MTA 4.44444
87 2G50 PYR 4.44965
88 3EXS 5RP 4.52489
89 2HFN FMN 4.57516
90 1Q6O LG6 4.62963
91 3CTL S6P 4.68384
92 4NMC 2OP 4.68384
93 4NMC FAD 4.68384
94 5VC5 96M 4.84429
95 5GLT BGC GAL NAG GAL 4.92958
96 1WUB OTP 5.05618
97 2MAS PIR 5.09554
98 3A23 GAL 5.15223
99 1SJD NPG 5.16304
100 3WSJ MK1 5.17241
101 1AJ0 PH2 5.31915
102 1AJ0 SAN 5.31915
103 6CZI 38E 5.35714
104 3FW4 CAQ 5.61798
105 3VHH VHH 5.69106
106 4R3U 3HC 5.6962
107 4R3U 3KK 5.6962
108 2OZ5 7XY 5.74324
109 6GG9 FMN 6.17284
110 2HZQ STR 6.32184
111 5O7E 9NB 6.32318
112 1B7A OPE 6.45161
113 4NJH SAM 6.52174
114 4NJH 2K8 6.52174
115 2TPS TPS 6.60793
116 4S3F 43W 6.65025
117 5ML3 DL3 6.71141
118 3B1Q NOS 6.74847
119 1Y0G 8PP 6.80628
120 5XSS XYP 6.96203
121 3MI3 LYS 7.0922
122 4OMJ 2TX 7.19424
123 2GJ5 VD3 7.40741
124 1QFT HSM 7.42857
125 2WA4 069 7.44986
126 3FYP PEP 7.5
127 2E27 AB0 7.56302
128 2CW6 3HG 7.71812
129 2YKL NLD 7.87037
130 2VD9 EPC 7.92839
131 5NBW 8SK 7.94393
132 2P7Q GG6 8.27068
133 4HMT NNV 8.44444
134 5ETR 5RW 8.69565
135 5ETR APC 8.69565
136 1O68 KIV 8.72727
137 2RDE C2E 8.76494
138 1J3R 6PG 8.94737
139 2QUN FUD 8.96552
140 1NVM OXL 8.97436
141 3ZXE PGZ 9.02256
142 2GC0 PAN 9.04255
143 4WVO 3UZ 9.39227
144 1ZUI SKM 10.119
145 5XQW 8EU 10.1382
146 4A22 TD4 10.1744
147 3N17 NAG NAG 10.2102
148 5HA0 LTD 10.2564
149 4JN6 OXL 10.6936
150 2FLI DX5 10.9091
151 4WVW SLT 11.8056
152 1RQH PYR 12.6464
153 2G37 FAD 14.9847
154 1XG4 ICT 15.2542
155 2BYC FMN 15.3285
156 4IGQ THR M3L GLN 15.8333
157 1MJJ HAL 15.9817
158 1MH5 HAL 15.9817
159 1MEX RAC 16.4319
160 2CHN NGT 16.6276
161 4XIZ LPP 20
162 2ZYF AKG 26.9634
Pocket No.: 2; Query (leader) PDB : 3U6W; Ligand: KIV; Similar sites found with APoc: 64
This union binding pocket(no: 2) in the query (biounit: 3u6w.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 4FHD 0TT 1.08696
2 4FHD EEM 1.08696
3 1UJP CIT 1.84502
4 3H78 BE2 1.94986
5 2Q3O FMN 2.04604
6 1R6W 164 2.17391
7 3IL6 B83 2.18069
8 1ZB6 DIN 2.28013
9 4D9C PMP 2.33918
10 4FFG LBS 2.34192
11 4JIQ 1L5 2.38727
12 4JIQ FMN 2.38727
13 3MPB FRU 2.43902
14 5N87 N66 2.55591
15 4WW8 VD9 2.6616
16 4BFM ANP 2.69461
17 2YG2 S1P 2.90698
18 1Z0S ATP 3.23741
19 5MM0 GDD 3.47594
20 1KBI PYR 3.51288
21 1SUW NAP 3.61446
22 1TB3 FMN 3.69318
23 3WV6 GAL BGC 3.71622
24 3K7S R52 3.91061
25 1O9W NAG 3.9548
26 5OLZ T4E 3.98126
27 1PK8 ATP 4.02844
28 5BNS 4VM 4.10095
29 5A3T MMK 4.21546
30 2E3N 6CM 4.31373
31 4UTW RFW 4.80349
32 3UXL CFI 5.22193
33 2BES RES 5.23256
34 3KRU FMN 5.24781
35 4RJK TDL 5.38642
36 3VV1 GAL FUC 5.625
37 5OCS FMN 5.66038
38 3RUG DB6 6.06061
39 5IVE 6E8 6.06061
40 2PVN P63 6.08899
41 5KBE IPH 6.11354
42 4B7X NAP 6.25
43 6C9B EGV 6.38298
44 4YGF AZM 6.41026
45 1TKK ALA GLU 6.8306
46 1QY1 PRZ 6.89655
47 2WSB NAD 7.08661
48 2J62 GSZ 7.25995
49 4YZN 4K5 8.01394
50 3D2Y AH0 ALA FGA LYS 8.04598
51 5TBM 79A 8.54701
52 6FOF LAT 8.67347
53 2ZB4 5OP 10.3045
54 2ZB4 NAP 10.3045
55 5F7V GLC GLC GLC GLC 10.5
56 4LA7 A1O 10.8808
57 2HXT EHM 11.2412
58 3PH4 AOS 13.6095
59 3HEE R5P 15.4362
60 2CB3 MLD 16
61 5M42 FMN 17.5627
62 4WO4 JLS 22
63 6GNO XDI 23.7037
64 5UKL SIX 24.1935
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