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Receptor
PDB id Resolution Class Description Source Keywords
4G2R 2.28 Å EC: 6.4.1.3 CRYSTAL STRUCTURE OF THE CARBOXYLTRANSFERASE SUBUNIT OF ACC COMPLEX WITH INHIBITOR HALOXYFOP FROM MYCOBACTERIUM TUBERCU MYCOBACTERIUM TUBERCULOSIS STRUCTURAL GENOMICS TB STRUCTURAL GENOMICS CONSORTIUM TBSGCROTONASE SUPER FAMILY CARBOXYLTRANSFERASE TRANSFERASE-HECOMPLEX TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR COM
Ref.: STRUCTURE, ACTIVITY, AND INHIBITION OF THE CARBOXYLTRANSFERASE BETA-SUBUNIT OF ACETYL COENZYME CARBOXYLASE (ACCD6) FROM MYCOBACTERIUM TUBERCULOSIS ANTIMICROB.AGENTS CHEMOTHER. V. 58 6122 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
H1L B:502;
A:502;
A:501;
B:501;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 35.8 uM
361.7 C15 H11 Cl F3 N O4 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4G2R 2.28 Å EC: 6.4.1.3 CRYSTAL STRUCTURE OF THE CARBOXYLTRANSFERASE SUBUNIT OF ACC COMPLEX WITH INHIBITOR HALOXYFOP FROM MYCOBACTERIUM TUBERCU MYCOBACTERIUM TUBERCULOSIS STRUCTURAL GENOMICS TB STRUCTURAL GENOMICS CONSORTIUM TBSGCROTONASE SUPER FAMILY CARBOXYLTRANSFERASE TRANSFERASE-HECOMPLEX TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR COM
Ref.: STRUCTURE, ACTIVITY, AND INHIBITION OF THE CARBOXYLTRANSFERASE BETA-SUBUNIT OF ACETYL COENZYME CARBOXYLASE (ACCD6) FROM MYCOBACTERIUM TUBERCULOSIS ANTIMICROB.AGENTS CHEMOTHER. V. 58 6122 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4G2R Kd = 35.8 uM H1L C15 H11 Cl F3 N O4 C[C@H](C(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4G2R Kd = 35.8 uM H1L C15 H11 Cl F3 N O4 C[C@H](C(=....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1XNY - BTN C10 H16 N2 O3 S C1[C@H]2[C....
2 3IB9 - BTN C10 H16 N2 O3 S C1[C@H]2[C....
3 4G2R Kd = 35.8 uM H1L C15 H11 Cl F3 N O4 C[C@H](C(=....
4 1ON3 - DXX C4 H6 O4 CC(C(=O)O)....
5 1ON9 - MCA C25 H40 N7 O19 P3 S C[C@H](C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: H1L; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 H1L 1 1
2 D1L 0.457143 0.675
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4G2R; Ligand: H1L; Similar sites found with APoc: 45
This union binding pocket(no: 1) in the query (biounit: 4g2r.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO4 PIH None
2 5AZC PGT 2
3 1GPE FAD 2.32558
4 6EKZ SNP 2.43902
5 4P8K FAD 2.537
6 4P8K 38C 2.537
7 4Y30 49L 2.5641
8 2Q0L FAD 2.89389
9 5E58 CPZ 2.95983
10 2IOR ADP 2.97872
11 4ZNO SUC 2.98507
12 4QBK 3NZ 3.09278
13 2E2P ADP 3.67893
14 3KMZ EQO 3.7594
15 3QVP FAD 3.8055
16 3R1V AZB 3.93701
17 5EO8 TFU 4.18006
18 2HJR CIT 4.26829
19 2BO4 FLC 4.28212
20 4RW3 SHV 4.30464
21 5IDM ANP 4.46927
22 6CB2 OLC 5.11945
23 2ZKJ ADP 5.32995
24 3X01 AMP 5.34351
25 1DL5 SAH 5.36278
26 2GNK ATP 6.25
27 5YRI GLC GLC 6.33803
28 5YRL GLC GLC 6.33803
29 3AI3 SOL 6.46388
30 1EP2 ORO 7.18816
31 4C3Y ANB 8.03383
32 3R96 ACO 8.51064
33 3R96 AMP 8.51064
34 3KP6 SAL 8.60927
35 1LNX URI 8.64198
36 4YRY FAD 9.78261
37 4Q5M ROC 9.85222
38 4DE3 DN8 11.8393
39 2VAR AMP 14.377
40 3PNL ADP 15.1659
41 5Z84 CHD 16.0714
42 3NWQ 2NC 18.1818
43 2P3B 3TL 20.202
44 3TDC 0EU 29.1755
45 4WZ8 3W7 29.5983
Pocket No.: 2; Query (leader) PDB : 4G2R; Ligand: H1L; Similar sites found with APoc: 82
This union binding pocket(no: 2) in the query (biounit: 4g2r.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3B6H MXD 1.2685
2 4UAL 3FV 1.43198
3 4RPM HXC 1.47783
4 4W6Z ETF 1.72911
5 5KBF CMP 1.99336
6 3FC4 EDO 2.11416
7 3S6X SIA GAL BGC 2.15385
8 3NV3 GAL NAG MAN 2.17391
9 4R5Z SIN 2.17984
10 4CSD MFU 2.20588
11 3TXO 07U 2.26629
12 5H6S HDH 2.32558
13 5NLM IOS 2.32558
14 4N2R AHR 2.39521
15 5JIB OIA 2.537
16 4GJ3 0XP 2.64901
17 6FGL UO1 2.85714
18 5XH2 NPO 2.95983
19 3KO0 TFP 2.9703
20 4CCW VKC 3.01003
21 4UYG 73B 3.18471
22 5IGL BMF 3.22581
23 2YDW WSH 3.26797
24 4WOE 3S5 3.38266
25 5NM7 GLY 3.38346
26 4AML GYU 3.50877
27 2UVO NDG 3.50877
28 2UVO NAG 3.50877
29 3A8H TAY 3.77358
30 4FHT DHB 3.82166
31 6F5W KG1 4.06504
32 2R40 20E 4.18251
33 2BHW XAT 4.31034
34 4WGF HX2 4.39024
35 5W7D PX8 4.43975
36 5W7D MYR 4.43975
37 1T3Q FAD 4.51389
38 5OPJ AHR 4.65116
39 5M45 AMP 4.7619
40 2XMY CDK 5.03356
41 1E7S NAP 5.29595
42 1MLD CIT 5.41401
43 3AQA BYH 5.46875
44 1ZDQ MSM 5.95238
45 2V9M CIT 6.20438
46 5G5G MCN 6.34249
47 4UYF 73B 6.49351
48 2VZZ SCA 6.88073
49 1RV1 IMZ 7.05882
50 5DMM HCS 7.09677
51 4JCA CIT 7.18563
52 1VBO MAN 7.38255
53 4KPM BEN 7.5
54 3WQQ NDP 7.61099
55 3WQQ IB3 7.61099
56 6H45 QEI 7.82241
57 2GMH FAD 7.82241
58 2Z77 NCA 7.91367
59 5Y02 MXN 8.41121
60 5N17 8FK 8.69565
61 6GVZ CHO 8.85246
62 5G3L SIA GAL 9.09091
63 5N18 8HZ 9.17431
64 4RYV ZEA 9.67742
65 4QXB OGA 9.72644
66 5LX9 OLB 10.5634
67 4ZOH MCN 10.7143
68 6MJ7 ARG 10.9091
69 2HFK E4H 10.9718
70 4LIT AKG 10.9937
71 1DCP HBI 11.5385
72 3HRD MCN 12.5
73 1FFU FAD 12.8834
74 3T3C 017 13.1313
75 1ZEI CRS 13.2075
76 4YDD MGD 13.5135
77 4YDD MD1 13.5135
78 6G1P CIT 16.5714
79 4RJD TFP 16.6667
80 3N9P OGA 18.75
81 3N9Q OGA 40
82 3N9O OGA 40
Pocket No.: 3; Query (leader) PDB : 4G2R; Ligand: H1L; Similar sites found with APoc: 42
This union binding pocket(no: 3) in the query (biounit: 4g2r.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3V2Q PLM None
2 4CCK OGA 1.2848
3 5E70 RCD 2.11416
4 3TKY N7I 2.17391
5 5ZRR 9J3 2.26415
6 4XZ6 TMO 2.35988
7 4BJX 73B 2.61438
8 5VOM 9GY 2.68456
9 5WKC TP9 2.95983
10 5WBF LAC 2.96296
11 3ZJQ NCA 3.07692
12 3KU0 ADE 3.18725
13 6C0B PAM 3.20513
14 3KIF GDL 3.77358
15 2F7A BEZ 3.87931
16 4WVW SLT 4.16667
17 4FLP JQ1 4.20168
18 2F2U M77 4.47761
19 2XUA SHF 4.51128
20 4JGP PYR 4.60829
21 2YIV NBN 4.65116
22 4XDY HIO 5.02959
23 3V49 PK0 5.6391
24 5URY PAM 6.16438
25 5MLJ 9ST 6.25
26 2D6M LBT 6.34249
27 2EAE FUL 6.34249
28 3CV3 UDP 6.65025
29 6GYT GLY LEU GLY ALY GLY GLY ALA ALY ALA 7.45342
30 3KFC 61X 7.50988
31 3HUJ AGH 8.08081
32 1SGJ OAA 8.09859
33 3RKR NAP 8.24524
34 5Y02 HBX 8.41121
35 3FSM 2NC 8.86699
36 3UU7 2OH 9.16335
37 6F90 MVL 9.30233
38 1ZPD DPX 9.51374
39 5DNU KKN 9.81818
40 1K12 FUC 12.6582
41 1GXS BEZ 14.557
42 5LWY OLB 18.4874
Pocket No.: 4; Query (leader) PDB : 4G2R; Ligand: H1L; Similar sites found with APoc: 31
This union binding pocket(no: 4) in the query (biounit: 4g2r.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 4KVL PLM 1.47992
2 1RJW ETF 2.0649
3 4EIL NDP 2.32558
4 2Q4W FAD 2.32558
5 5ZW7 FAD 2.48756
6 4M8E 29V 2.5974
7 1M2Z BOG 2.72374
8 1F0X FAD 2.74841
9 4XU6 TDA 2.85714
10 4X7R NTO 2.95983
11 4X7R UDP 2.95983
12 4X7R 3YW 2.95983
13 5U83 ZN8 3.30189
14 4XSU GLC 3.60825
15 4XSU UDP 3.60825
16 4LY9 S6P 3.8055
17 6EJI UD2 4.55764
18 1VL0 NAI 6.16438
19 2BL9 NDP 6.30252
20 2BL9 CP6 6.30252
21 2ZB4 5OP 7.0028
22 2ZB4 NAP 7.0028
23 1EP2 FMN 7.18816
24 1PZO CBT 7.98479
25 4C3Y FAD 8.03383
26 1NJR XYL 8.09859
27 6GAS FAD 8.76133
28 1J39 UPG 10.2564
29 2FZH DH1 13.1068
30 6C8X BVR 20.202
31 3S43 478 20.202
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