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Receptor
PDB id Resolution Class Description Source Keywords
3HSS 1.9 Å EC: 1.11.1.- A HIGHER RESOLUTION STRUCTURE OF RV0554 FROM MYCOBACTERIUM TUBERCULOSIS COMPLEXED WITH MALONIC ACID MYCOBACTERIUM TUBERCULOSIS ALPHA BETA HYDROLASE OXIDOREDUCTASE PEROXIDASE HYDROLASE
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSIS OF RV0554 FROM MYCOBACTERIUM TUBERCULOSIS: TESTING A PUTATIVE ROLE MENAQUINONE BIOSYNTHESIS. ACTA CRYSTALLOGR.,SECT.D V. 66 909 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:269;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
EDO A:264;
A:265;
A:266;
A:267;
A:270;
B:263;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
MLA A:5188;
B:265;
B:5188;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
104.061 C3 H4 O4 C(C(=...
NA A:268;
B:264;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
TRS A:263;
Invalid;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HSS 1.9 Å EC: 1.11.1.- A HIGHER RESOLUTION STRUCTURE OF RV0554 FROM MYCOBACTERIUM TUBERCULOSIS COMPLEXED WITH MALONIC ACID MYCOBACTERIUM TUBERCULOSIS ALPHA BETA HYDROLASE OXIDOREDUCTASE PEROXIDASE HYDROLASE
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSIS OF RV0554 FROM MYCOBACTERIUM TUBERCULOSIS: TESTING A PUTATIVE ROLE MENAQUINONE BIOSYNTHESIS. ACTA CRYSTALLOGR.,SECT.D V. 66 909 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3HSS - MLA C3 H4 O4 C(C(=O)O)C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3HSS - MLA C3 H4 O4 C(C(=O)O)C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3HSS - MLA C3 H4 O4 C(C(=O)O)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MLA; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 MLA 1 1
2 AAE 0.6 0.631579
3 3OH 0.533333 0.619048
4 SIN 0.5 0.722222
5 98J 0.428571 0.608696
6 GUA 0.411765 0.65
7 0L1 0.411765 0.619048
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HSS; Ligand: MLA; Similar sites found with APoc: 47
This union binding pocket(no: 1) in the query (biounit: 3hss.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 4P42 PEE 1.02389
2 2PR5 FMN 1.51515
3 5A4W QCT 1.88679
4 1U3R 338 2.04778
5 3T7S SAM 2.23881
6 4LZJ 22H 2.38908
7 3PVW QRX 2.38908
8 4UDB CV7 2.94118
9 3QCJ NX4 3.07167
10 2VBF TPP 3.07167
11 2W8Q SIN 3.41297
12 3KC1 2T6 3.41297
13 2Q1H AS4 3.6
14 2VO4 GTB 3.65297
15 3ODU ITD 3.75427
16 3SFI 3SF 3.81356
17 2CDC XYS 4.09556
18 2CDC XYP 4.09556
19 2CDC NAP 4.09556
20 5ZFJ 9BF 4.40529
21 2XCG XCG 4.43686
22 5EUD 5S6 4.77816
23 3DUR KDO 4.95868
24 3KF3 FRU 5.11945
25 1MID LAP 5.49451
26 3G5N PB2 5.80205
27 5AZC PGT 5.80205
28 5GSN FAD 6.48464
29 2HKA C3S 6.92308
30 4NZ4 NDG 7.16724
31 2R42 FPS 7.16724
32 2FR6 CTN 8.90411
33 2FR6 URI 8.90411
34 2F7A BEZ 9.05172
35 6F70 GSH 9.12698
36 1MQ0 BRD 9.28571
37 4RPL FAD 9.55631
38 4RPL 3UC 9.55631
39 1W6K LAN 9.89761
40 3ZZL TRP 10
41 5IKH 6BW 10.9215
42 5N69 2OW 11.2628
43 3E8T UQ8 12.2727
44 5Z84 PSC 13.0435
45 5LX9 OLB 13.3803
46 4G9E C4L 16.4875
47 3DZ6 M8E 41.791
Pocket No.: 2; Query (leader) PDB : 3HSS; Ligand: MLA; Similar sites found with APoc: 75
This union binding pocket(no: 2) in the query (biounit: 3hss.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 5Z0A NAG 2.04778
2 5CXX FER 2.18182
3 2YAJ 4HP 2.32558
4 4MG8 27J 2.35294
5 4TUZ 36J 2.35294
6 5AOA PPI 2.44755
7 3LF0 ATP 2.63158
8 4CZG ADP 2.73038
9 4CZG QH3 2.73038
10 1UWC FER 3.06513
11 2NVA PL2 3.07167
12 3TLC 7MD 3.41297
13 6A4R ASP 3.77358
14 5SYN 71T 3.8961
15 2IXC TRH 3.9604
16 2WTN FER 3.98406
17 3WV1 WHH 4.09357
18 5MW4 5JU 4.09556
19 1ZFJ IMP 4.09556
20 1TL2 NDG 4.23729
21 4MYD 164 4.36508
22 5LP1 71H 4.43686
23 1ZAP A70 4.43686
24 5NN0 92H 4.43686
25 2D81 RB3 4.43686
26 1NYW DAU 4.56853
27 2JG1 TA6 4.77816
28 1O97 FAD 4.92424
29 3KRO DST 5.10949
30 3KRO IPE 5.10949
31 1KYQ NAD 5.10949
32 5KY3 GFB 5.11945
33 5A89 FMN 5.12821
34 5A89 ADP 5.12821
35 1A4R GDP 5.2356
36 4FBL SPD 5.33808
37 2B5W NAP 5.46075
38 6CUZ FEV 5.46075
39 2VVT I24 5.86207
40 4LS7 1X9 5.86854
41 5EYP GTP 5.91716
42 5JIB OIA 6.14334
43 3WSG CIT 6.34921
44 5ZRR 9J3 6.41509
45 5XH2 NPO 6.48855
46 1GT6 OLA 6.69145
47 1JT2 FER 6.71642
48 4GLW 0XT 6.82594
49 2ZL4 ALA ALA ALA ALA 7.14286
50 2WAT COA 7.37705
51 2HU5 GLY PHE 8.19113
52 2WKW W22 8.84146
53 4RZ3 ADP 8.87372
54 1XRO LEU 9.21502
55 6IKG MET ALA ALA 10.2389
56 3KIF GDL 10.3774
57 4FE2 AIR 10.9804
58 3QM1 ZYC 12.4528
59 1LBT T80 12.9693
60 2E3N 6CM 13.3333
61 2WUF KEM 15.4639
62 1Y7I SAL 15.6716
63 1WM1 PTB 15.6997
64 1V9A SAH 15.8996
65 2OCI TYC 16.5354
66 4ZXF 4S7 19.1176
67 5ZUN 9JX 19.3443
68 6AP8 BNY 21.9331
69 4OI4 ATP 29.5652
70 3BF8 MLA 32.549
71 2RHW C0E 37.4558
72 1A8S PPI 37.884
73 4UHF BUA 40.4255
74 4LXH C1E 40.7942
75 1A8U BEZ 42.5993
Pocket No.: 3; Query (leader) PDB : 3HSS; Ligand: MLA; Similar sites found with APoc: 46
This union binding pocket(no: 3) in the query (biounit: 3hss.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 2HJ3 FAD 1.6
2 4WQ2 3SU 1.7341
3 3BJC WAN 2.04778
4 6AIX A3P 2.04778
5 4DO1 ANN 2.04778
6 5HCV 60R 2.33463
7 4DNJ ANN 2.38908
8 1NAA 6FA 2.38908
9 1NAA ABL 2.38908
10 4TQ3 GPP 2.38908
11 2GWH PCI 2.73038
12 1YUC EPH 2.7451
13 5NI5 8YB 2.77778
14 3U2U UDP 3.04183
15 3QVP FAD 3.07167
16 3MPI GRA 3.07167
17 5J47 6JJ 3.07167
18 3QXV MTX 3.1746
19 1OQC FAD 3.2
20 5BQS 4VN 3.41297
21 3OV6 MK0 3.41297
22 5MWY YNU 3.75427
23 4RF2 NAP 4.04412
24 5WZU 7W3 4.06504
25 6BYM HC3 4.4335
26 4G8R 96P 4.43686
27 1XVB 3BR 4.77816
28 6CEP OXM 4.79042
29 3KRO PPV 5.10949
30 5HSA FAS 5.11945
31 1SO2 666 5.46075
32 1OGZ EQU 5.6
33 3UXM 0DN 6.63507
34 2VDY HCY 7.16724
35 2ARC ARA 7.31707
36 4H6U ACO 7.5
37 4Q6R 30J 9.55631
38 5MWE TCE 9.87654
39 6GG9 FMN 9.87654
40 4WUJ FMN 11.5646
41 4OTK MLI 11.6041
42 4HXY NDP 11.6438
43 3T50 FMN 14.0625
44 3LCV SAM 14.2349
45 3L9R L9R 21.4286
46 3L9R L9Q 21.4286
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