Receptor
PDB id Resolution Class Description Source Keywords
4WNB 1.76 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF THE CHSH1-CHSH2 COMPLEX FROM MYCOBACTER TUBERCULOSIS BOUND TO 3-OPC-COA MYCOBACTERIUM TUBERCULOSIS KZN 4207 LYASE
Ref.: A DISTINCT MAOC-LIKE ENOYL-COA HYDRATASE ARCHITECTU MEDIATES CHOLESTEROL CATABOLISM IN MYCOBACTERIUM TUBERCULOSIS. ACS CHEM.BIOL. V. 9 2632 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CD A:201;
B:201;
Invalid;
Invalid;
none;
none;
submit data
112.411 Cd [Cd+2...
CA A:202;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
4BN A:203;
Valid;
none;
submit data
1094.01 C43 H66 N7 O18 P3 S C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WNB 1.76 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF THE CHSH1-CHSH2 COMPLEX FROM MYCOBACTER TUBERCULOSIS BOUND TO 3-OPC-COA MYCOBACTERIUM TUBERCULOSIS KZN 4207 LYASE
Ref.: A DISTINCT MAOC-LIKE ENOYL-COA HYDRATASE ARCHITECTU MEDIATES CHOLESTEROL CATABOLISM IN MYCOBACTERIUM TUBERCULOSIS. ACS CHEM.BIOL. V. 9 2632 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 4WNB - 4BN C43 H66 N7 O18 P3 S 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 271 families.
1 4WNB - 4BN C43 H66 N7 O18 P3 S C[C@@H]([C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 4WNB - 4BN C43 H66 N7 O18 P3 S C[C@@H]([C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 4BN; Similar ligands found: 134
No: Ligand ECFP6 Tc MDL keys Tc
1 5TW 1 1
2 4BN 1 1
3 CO6 0.680723 0.935484
4 YXR 0.664706 0.852941
5 YXS 0.664706 0.852941
6 MCA 0.658824 0.925532
7 ACO 0.656627 0.946237
8 OXK 0.654762 0.914894
9 UCA 0.652406 0.956989
10 IRC 0.651163 0.924731
11 BCO 0.643275 0.914894
12 3KK 0.639053 0.935484
13 2MC 0.637427 0.957447
14 MRS 0.636872 0.93617
15 MRR 0.636872 0.93617
16 COS 0.634731 0.894737
17 CAO 0.634731 0.885417
18 IVC 0.633721 0.924731
19 3HC 0.633721 0.924731
20 1VU 0.631579 0.925532
21 MC4 0.626437 0.947368
22 MLC 0.624277 0.914894
23 1HE 0.624277 0.915789
24 A1S 0.624277 0.914894
25 1GZ 0.622857 0.925532
26 BYC 0.622857 0.935484
27 CMC 0.622093 0.894737
28 CAA 0.62069 0.924731
29 COO 0.62069 0.935484
30 FYN 0.619883 0.913979
31 BCA 0.619318 0.925532
32 2CP 0.617143 0.905263
33 SCA 0.617143 0.914894
34 COK 0.616279 0.894737
35 SOP 0.616279 0.914894
36 COW 0.613636 0.925532
37 KFV 0.613636 0.861386
38 HGG 0.613636 0.914894
39 FAQ 0.610169 0.935484
40 F8G 0.609626 0.978723
41 2NE 0.608939 0.915789
42 COA 0.607143 0.913979
43 0T1 0.607143 0.893617
44 GRA 0.606742 0.914894
45 HXC 0.606742 0.93617
46 30N 0.605882 0.841584
47 UCC 0.605556 0.93617
48 DCC 0.605556 0.93617
49 5F9 0.605556 0.93617
50 MYA 0.605556 0.93617
51 ST9 0.605556 0.93617
52 MFK 0.605556 0.93617
53 DCA 0.60479 0.893617
54 ETB 0.60479 0.882979
55 3CP 0.60452 0.894737
56 2KQ 0.60452 0.93617
57 4KX 0.604396 0.967742
58 TGC 0.603352 0.905263
59 SO5 0.602273 0.84466
60 LCV 0.602273 0.84466
61 1CZ 0.6 0.905263
62 CO8 0.6 0.93617
63 CS8 0.598901 0.926316
64 WCA 0.598901 0.93617
65 FCX 0.598837 0.865979
66 FAM 0.598837 0.875
67 YZS 0.597701 0.852941
68 KGP 0.597701 0.852941
69 0FQ 0.596685 0.914894
70 AMX 0.596491 0.903226
71 HDC 0.595628 0.93617
72 COF 0.595506 0.876289
73 8Z2 0.594595 0.946809
74 0ET 0.593407 0.915789
75 CMX 0.593023 0.893617
76 SCO 0.593023 0.893617
77 HFQ 0.592391 0.895833
78 4CA 0.592179 0.905263
79 CAJ 0.590909 0.894737
80 YNC 0.589189 0.925532
81 DAK 0.589189 0.926316
82 MCD 0.588571 0.914894
83 NHQ 0.588235 0.904255
84 4CO 0.587912 0.905263
85 01K 0.587302 0.914894
86 HAX 0.586207 0.875
87 NMX 0.585227 0.831683
88 01A 0.584699 0.877551
89 CIC 0.582418 0.894737
90 SCD 0.581921 0.893617
91 J5H 0.580645 0.935484
92 CA6 0.579545 0.852941
93 NHW 0.578378 0.915789
94 UOQ 0.578378 0.915789
95 NHM 0.578378 0.915789
96 YE1 0.575419 0.904255
97 1CV 0.572973 0.914894
98 KGJ 0.569832 0.841584
99 CA8 0.569061 0.852941
100 KGA 0.569061 0.833333
101 1HA 0.565445 0.915789
102 CCQ 0.565217 0.896907
103 COT 0.559586 0.914894
104 N9V 0.556757 0.885417
105 CA3 0.553846 0.914894
106 S0N 0.548387 0.894737
107 7L1 0.548023 0.946237
108 RMW 0.547739 0.915789
109 CA5 0.54 0.877551
110 JBT 0.537383 0.89899
111 93P 0.537313 0.905263
112 93M 0.531707 0.905263
113 CO7 0.524324 0.935484
114 BUA COA 0.508021 0.884211
115 OXT 0.504673 0.917526
116 COD 0.5 0.903226
117 BSJ 0.481481 0.886598
118 PLM COA 0.479592 0.905263
119 DCR COA 0.479592 0.905263
120 MYR COA 0.479592 0.905263
121 EO3 COA 0.479592 0.905263
122 X90 COA 0.479592 0.905263
123 DAO COA 0.479592 0.905263
124 DKA COA 0.479592 0.905263
125 6NA COA 0.479381 0.905263
126 HMG 0.476923 0.884211
127 COA FLC 0.472826 0.882979
128 ASP ASP ASP ILE NH2 CMC 0.450237 0.85567
129 RFC 0.441176 0.93617
130 SFC 0.441176 0.93617
131 ACE SER ASP ALY THR NH2 COA 0.433036 0.875
132 MET VAL ASN ALA CMC 0.430493 0.875
133 ACE MET LEU GLY PRO NH2 COA 0.412766 0.875
134 PAP 0.406061 0.741935
Similar Ligands (3D)
Ligand no: 1; Ligand: 4BN; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WNB; Ligand: 4BN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4wnb.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4WNB; Ligand: 4BN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4wnb.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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