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Receptor
PDB id Resolution Class Description Source Keywords
1SR9 2 Å EC: 2.3.3.13 CRYSTAL STRUCTURE OF LEUA FROM MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS TIM BARREL TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF LEUA FROM MYCOBACTERIUM TUBERC KEY ENZYME IN LEUCINE BIOSYNTHESIS PROC.NATL.ACAD.SCI.USA V. 101 8295 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:705;
Invalid;
none;
submit data
35.453 Cl [Cl-]
KIV A:701;
B:702;
Valid;
Valid;
none;
none;
submit data
116.115 C5 H8 O3 CC(C)...
ZN A:704;
B:703;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1SR9 2 Å EC: 2.3.3.13 CRYSTAL STRUCTURE OF LEUA FROM MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS TIM BARREL TRANSFERASE
Ref.: CRYSTAL STRUCTURE OF LEUA FROM MYCOBACTERIUM TUBERC KEY ENZYME IN LEUCINE BIOSYNTHESIS PROC.NATL.ACAD.SCI.USA V. 101 8295 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1SR9 - 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 1SR9 - 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 1SR9 - 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 : 1SR9; Ligand: KIV; Similar sites found with APoc: 149
This union binding pocket(no: 1) in the query (biounit: 1sr9.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 5KF6 TFB 1.39752
2 5KF6 FAD 1.39752
3 2XIQ MLC 1.5528
4 1GZ4 ATP 1.63339
5 1REQ DCA 1.72684
6 1EWF PC1 1.75439
7 1UJP CIT 1.84502
8 3AKK ADP 1.84615
9 2RJH DCS 1.84697
10 4O9S 2RY 1.86047
11 4AG8 AXI 1.89873
12 2HFN FMN 1.96078
13 3C2O NTM 2.04082
14 5FP4 YC8 2.09581
15 6G0X RAM GLC GLA NAG NDG NAG 2.17028
16 1TKK ALA GLU 2.18579
17 5N87 N66 2.23642
18 1ZB6 DIN 2.28013
19 5GZ9 ANP 2.29508
20 4D9C PMP 2.33918
21 4OCJ NDG 2.37467
22 1ICP FMN 2.39362
23 4I9A NCN 2.43056
24 3VKC FPQ 2.44755
25 3EPO MP5 2.45098
26 5T9C G3P 2.61194
27 1YNH SUO 2.62009
28 6GU6 1QK 2.64901
29 3CXO 1N5 2.6506
30 3CXO 3LR 2.6506
31 3PFG SAM 2.6616
32 3PFG TLO 2.6616
33 4WW8 VD9 2.6616
34 1AL8 DHP 2.78552
35 5BNS 4VM 2.83912
36 5FS0 5JC 2.8436
37 1PK8 ATP 2.8436
38 4H6Q TFB 2.88462
39 2YG2 FLC 2.90698
40 2YG2 S1P 2.90698
41 4NMC FAD 2.95031
42 4NMC 2OP 2.95031
43 2NX1 RP5 2.99625
44 2NX1 PEP 2.99625
45 4WNK 453 3.01003
46 2J62 GSZ 3.0303
47 3H78 BE2 3.06407
48 2R5V HHH 3.08123
49 5O9X G16 3.09654
50 2Q09 DI6 3.125
51 1TB3 FMN 3.125
52 4OCV ANP 3.16623
53 5ZMY TAR 3.18471
54 1Z0S ATP 3.23741
55 2Y88 2ER 3.27869
56 4BFM ANP 3.29341
57 3JSX FAD 3.2967
58 4WVO 3UZ 3.31492
59 1QD1 FON 3.38462
60 3D2Y AH0 ALA FGA LYS 3.44828
61 1KBI FMN 3.5225
62 1KBI PYR 3.5225
63 3APT FAD 3.54839
64 4ZXA H8N 3.57143
65 5KD6 6C7 3.57995
66 5KD6 LBU 3.57995
67 2G50 PYR 3.58491
68 1SUW NAP 3.61446
69 2FLI DX5 3.63636
70 5A3T MMK 3.7422
71 5J75 6GQ 3.78788
72 1QPR PPC 3.87324
73 5O7E 9NB 4.03727
74 6FOF LAT 4.08163
75 1Q6O LG6 4.16667
76 2E3N 6CM 4.31373
77 4NJH SAM 4.34783
78 4NJH 2K8 4.34783
79 2YJ0 420 4.34783
80 2YIP YIO 4.34783
81 1KBJ FMN 4.36893
82 3FW4 CAQ 4.49438
83 4RJK TDL 4.55342
84 6C6O ENG 4.65839
85 3UXL CFI 4.69974
86 4Z1D PEP 4.71014
87 2YKL NLD 4.71698
88 3OVR 5SP 4.82456
89 4O8A FAD 4.96894
90 1RQH PYR 5.00928
91 1DZK PRZ 5.09554
92 1SJD NPG 5.16304
93 4FHD 0TT 5.16304
94 4FHD EEM 5.16304
95 1QY1 PRZ 5.17241
96 4LA7 A1O 5.18135
97 4ORR PE3 5.26316
98 1AJ0 SAN 5.31915
99 1AJ0 PH2 5.31915
100 6G9I CXX 5.35714
101 2Q3O FMN 5.37084
102 3VQ2 LP4 LP5 MYR DAO 5.55556
103 1O9W NAG 5.64972
104 4FFG LBS 5.69106
105 5TBM 79A 5.98291
106 3RUG DB6 6.06061
107 3G08 FEE 6.06061
108 1MEX RAC 6.10329
109 5NBW 8SK 6.30631
110 4S3F 43W 6.40394
111 2TPS TPS 6.60793
112 1NWW HPN 6.71141
113 1WUB OTP 6.74157
114 3B1Q NOS 6.74847
115 1Y9Q MED 6.77083
116 3DG6 MUC 6.8323
117 3B99 U51 6.94737
118 5KBE IPH 6.9869
119 1M5W DXP 6.99588
120 2CW6 3HG 7.04698
121 3MI3 LYS 7.0922
122 4WB6 ATP 7.14286
123 4OMJ 2TX 7.19424
124 1QFT HSM 7.42857
125 3FYP PEP 7.5
126 3JRS A8S 7.69231
127 3CTL S6P 8.22511
128 2P7Q GG6 8.27068
129 1QIN GIP 8.74317
130 3PH4 AOS 8.87574
131 2BS5 BGC GAL FUC 8.88889
132 1NVM OXL 8.97436
133 4YGF AZM 8.97436
134 2CB3 MLD 9.14286
135 4JN6 OXL 9.24856
136 5WO4 B7V 9.27152
137 3HEE R5P 10.0671
138 5F7V GLC GLC GLC GLC 10.5
139 1VKF CIT 10.6383
140 2ZYF AKG 10.733
141 2HXT EHM 10.8844
142 5XQW 8EU 10.9005
143 1B7A OPE 11.2903
144 4EUU BX7 11.9122
145 1MH5 HAL 13.4783
146 1MJJ HAL 13.6564
147 2G37 FAD 14.9847
148 2E27 AB0 16.6667
149 4WO4 JLS 22
Pocket No.: 2; Query (leader) PDB : 1SR9; Ligand: KIV; Similar sites found with APoc: 27
This union binding pocket(no: 2) in the query (biounit: 1sr9.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 3GE7 AFQ 2.07254
2 3IL6 B83 2.18069
3 2Q0D ATP 2.26629
4 5VSM MET 2.51572
5 5VSM 5AD 2.51572
6 2OBD 2OB 2.94118
7 2G3F IZC 3.08789
8 4S28 SAH 3.125
9 4S28 AIR 3.125
10 5DXI TRE 3.31126
11 3GGO NAI 3.50318
12 3GGO ENO 3.50318
13 2PUZ NIG 3.57995
14 5OD2 GLC 3.93013
15 1SGJ OAA 4.22535
16 3WSJ MK1 5.17241
17 1Q19 SSC 5.5666
18 4R3U 3HC 5.6962
19 4R3U 3KK 5.6962
20 2OZ5 7XY 7.43243
21 4YZN 4K5 8.01394
22 2BES RES 8.13953
23 2CM4 RCL 8.66667
24 2GC0 PAN 9.04255
25 5M42 FMN 17.5627
26 6GNO XDI 23.7037
27 5UKL SIX 24.1935
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