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 250 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 217 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 181 families.
1 4WNB - 4BN C43 H66 N7 O18 P3 S C[C@@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4BN; Similar ligands found: 111
No: Ligand ECFP6 Tc MDL keys Tc
1 4BN 1 1
2 5TW 1 1
3 CO6 0.680723 0.935484
4 MCA 0.658824 0.925532
5 ACO 0.656627 0.946237
6 OXK 0.654762 0.914894
7 UCA 0.652406 0.956989
8 IRC 0.651163 0.924731
9 BCO 0.643275 0.914894
10 3KK 0.639053 0.935484
11 2MC 0.637427 0.957447
12 MRR 0.636872 0.93617
13 MRS 0.636872 0.93617
14 CAO 0.634731 0.885417
15 COS 0.634731 0.894737
16 3HC 0.633721 0.924731
17 IVC 0.633721 0.924731
18 1VU 0.631579 0.925532
19 MC4 0.626437 0.947368
20 MLC 0.624277 0.914894
21 A1S 0.624277 0.914894
22 1HE 0.624277 0.915789
23 1GZ 0.622857 0.925532
24 BYC 0.622857 0.935484
25 CMC 0.622093 0.894737
26 COO 0.62069 0.935484
27 CAA 0.62069 0.924731
28 FYN 0.619883 0.913979
29 BCA 0.619318 0.925532
30 SCA 0.617143 0.914894
31 2CP 0.617143 0.905263
32 SOP 0.616279 0.914894
33 COK 0.616279 0.894737
34 COW 0.613636 0.925532
35 HGG 0.613636 0.914894
36 FAQ 0.610169 0.935484
37 2NE 0.608939 0.915789
38 0T1 0.607143 0.893617
39 COA 0.607143 0.913979
40 HXC 0.606742 0.93617
41 GRA 0.606742 0.914894
42 30N 0.605882 0.841584
43 DCC 0.605556 0.93617
44 ST9 0.605556 0.93617
45 MYA 0.605556 0.93617
46 MFK 0.605556 0.93617
47 5F9 0.605556 0.93617
48 UCC 0.605556 0.93617
49 DCA 0.60479 0.893617
50 ETB 0.60479 0.882979
51 3CP 0.60452 0.894737
52 2KQ 0.60452 0.93617
53 4KX 0.604396 0.967742
54 TGC 0.603352 0.905263
55 CO8 0.6 0.93617
56 1CZ 0.6 0.905263
57 CS8 0.598901 0.926316
58 WCA 0.598901 0.93617
59 FAM 0.598837 0.875
60 FCX 0.598837 0.865979
61 0FQ 0.596685 0.914894
62 AMX 0.596491 0.903226
63 HDC 0.595628 0.93617
64 COF 0.595506 0.876289
65 8Z2 0.594595 0.946809
66 0ET 0.593407 0.915789
67 CMX 0.593023 0.893617
68 SCO 0.593023 0.893617
69 HFQ 0.592391 0.895833
70 4CA 0.592179 0.905263
71 CAJ 0.590909 0.894737
72 DAK 0.589189 0.926316
73 YNC 0.589189 0.925532
74 MCD 0.588571 0.914894
75 NHQ 0.588235 0.904255
76 4CO 0.587912 0.905263
77 01K 0.587302 0.914894
78 HAX 0.586207 0.875
79 NMX 0.585227 0.831683
80 01A 0.584699 0.877551
81 CIC 0.582418 0.894737
82 SCD 0.581921 0.893617
83 CA6 0.579545 0.852941
84 NHW 0.578378 0.915789
85 UOQ 0.578378 0.915789
86 NHM 0.578378 0.915789
87 YE1 0.575419 0.904255
88 1CV 0.572973 0.914894
89 CA8 0.569061 0.852941
90 1HA 0.565445 0.915789
91 CCQ 0.565217 0.896907
92 COT 0.559586 0.914894
93 CA3 0.553846 0.914894
94 S0N 0.548387 0.894737
95 CA5 0.54 0.877551
96 JBT 0.537383 0.89899
97 93P 0.537313 0.905263
98 93M 0.531707 0.905263
99 CO7 0.524324 0.935484
100 OXT 0.504673 0.917526
101 COD 0.5 0.903226
102 BSJ 0.481481 0.886598
103 PLM COA 0.479592 0.905263
104 COA PLM 0.479592 0.905263
105 COA MYR 0.479592 0.905263
106 HMG 0.476923 0.884211
107 RFC 0.441176 0.93617
108 SFC 0.441176 0.93617
109 ACE SER ASP ALY THR NH2 COA 0.436123 0.875
110 191 0.41 0.89
111 PAP 0.406061 0.741935
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WNB; Ligand: 4BN; Similar sites found: 252
This union binding pocket(no: 1) in the query (biounit: 4wnb.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.0003149 0.52808 None
2 1UO4 PIH 0.0003842 0.51067 None
3 4AF5 CIT 0.00006815 0.50521 None
4 1NU4 MLA 0.008252 0.45073 None
5 1Q3P GLU ALA GLN THR ARG LEU 0.0006161 0.44277 None
6 3RF4 FUN 0.002382 0.42492 None
7 1BGQ RDC 0.001155 0.42225 None
8 2E1A MSE 0.006725 0.40148 None
9 4CQK PIO 0.02636 0.40024 None
10 3W8S GSH 0.006201 0.41314 1.60428
11 1MVN PCO 0.0206 0.4025 2.6738
12 1C1L GAL BGC 0.01742 0.40449 2.91971
13 1OGD RIP 0.0005486 0.45113 3.05344
14 3WBF API 0.001004 0.43317 3.10078
15 3WBF NAP 0.001898 0.41744 3.10078
16 3PFG TLO 0.006017 0.41177 3.20856
17 3PFG SAM 0.006017 0.41177 3.20856
18 1YRX FMN 0.003049 0.40101 3.30579
19 3QV9 QV7 0.0006993 0.45347 3.74332
20 1VDC FAD 0.00417 0.42441 3.74332
21 4O1M NAD 0.003591 0.4087 3.74332
22 3W54 RNB 0.001905 0.40841 3.74332
23 1U7Z PMT 0.005795 0.4048 3.74332
24 1LYX PGA 0.003077 0.40086 3.74332
25 2DWU DGL 0.001619 0.42609 3.87597
26 3QDT A2G GAL 0.0108 0.42044 4.1958
27 3QDY A2G GAL 0.01108 0.41991 4.1958
28 3QDY CBS 0.009822 0.41595 4.1958
29 4Q3F TLA 0.003251 0.43126 4.2735
30 1Y7P RIP 0.001672 0.45906 4.27807
31 2Z9V PXM 0.002141 0.42683 4.27807
32 2NX1 PEP 0.001491 0.41978 4.27807
33 2NX1 RP5 0.002014 0.41504 4.27807
34 3U4C NDP 0.003323 0.40856 4.27807
35 2YIV YIV 0.004066 0.44069 4.65116
36 1ULE GLA GAL NAG 0.005268 0.43533 4.65116
37 1C3V NDP 0.0008673 0.43279 4.65116
38 2H6B 3C4 0.00991 0.41424 4.65116
39 4MWV BCZ 0.006023 0.40868 4.65116
40 3MD0 GDP 0.005919 0.40369 4.65116
41 4P3H 25G 0.01234 0.40337 4.65116
42 4EXO PYR 0.008455 0.42552 4.79452
43 2PT9 2MH 0.0005486 0.44429 4.81283
44 1R37 NAD 0.0006488 0.44157 4.81283
45 3L6R MLI 0.009825 0.41594 4.81283
46 1UXG FUM 0.00526 0.41197 4.81283
47 1UXG NAD 0.00526 0.41197 4.81283
48 2XK9 XK9 0.004639 0.4096 4.81283
49 2I7C AAT 0.01864 0.40405 4.81283
50 2OFE NAG 0.00676 0.41722 4.92958
51 2OFD NGA 0.007873 0.4143 4.92958
52 1YOA FMN 0.0007336 0.50807 5.03145
53 1AX2 NDG GAL 0.007065 0.4055 5.34759
54 3PJU C2E 0.003395 0.40533 5.34759
55 1PL6 572 0.006966 0.40182 5.34759
56 2BZ1 TAU 0.002071 0.4835 5.42636
57 3ZPG 5GP 0.004819 0.44494 5.42636
58 2VDJ HSE 0.006808 0.43001 5.42636
59 1OAA OAA 0.002441 0.42982 5.42636
60 4M51 BEZ 0.008367 0.42574 5.42636
61 1Y2W NAG 0.004951 0.4232 5.42636
62 1E7S NAP 0.00312 0.41357 5.42636
63 2V7T SAH 0.0261 0.4127 5.42636
64 1NZY BCA 0.002642 0.41076 5.42636
65 2OHV NHL 0.004112 0.40999 5.42636
66 2O66 FLC 0.007861 0.40875 5.42636
67 1ZED PNP 0.01456 0.40808 5.42636
68 1HEX NAD 0.00345 0.40655 5.42636
69 3OIG NAD 0.01969 0.40495 5.42636
70 4KGM ATP 0.004112 0.40059 5.42636
71 4C2G ALA ALA ALA ALA 0.007129 0.40047 5.42636
72 2ALG HP6 0.002132 0.40416 5.43478
73 2ALG DAO 0.002132 0.40416 5.43478
74 1H8P PC 0.0008903 0.48137 5.50459
75 2Q37 3AL 0.003605 0.42318 5.52486
76 9LDB NAD 0.0007299 0.43556 5.88235
77 1XX4 BAM 0.01061 0.42788 5.88235
78 9LDT OXM 0.01607 0.42638 5.88235
79 2YDW WSH 0.002012 0.41711 5.88235
80 2B7N NTM 0.005856 0.4142 5.88235
81 1QO0 BMD 0.008334 0.41321 5.88235
82 1PEA ACM 0.02481 0.40311 5.88235
83 1XE7 GUN 0.03513 0.40182 5.88235
84 3NNF AKG 0.0156 0.40115 5.88235
85 3I8T LBT 0.003894 0.41615 6.09756
86 1O9U ADZ 0.0007031 0.48646 6.20155
87 2Q3M MLA 0.002301 0.4609 6.20155
88 1PX8 XYP 0.002462 0.43022 6.20155
89 4LHM AZZ 0.003773 0.42233 6.20155
90 2W3L DRO 0.01768 0.4168 6.20155
91 1KBJ FMN 0.00175 0.41415 6.20155
92 3GTD MLI 0.008474 0.40736 6.20155
93 2J0W ADP 0.001209 0.40657 6.20155
94 1WRA PC 0.01575 0.40651 6.20155
95 3R6K FUC GAL GLA 0.01635 0.40576 6.20155
96 1FBL HTA 0.003977 0.4057 6.20155
97 2DTX BMA 0.009825 0.40262 6.20155
98 3PNA CMP 0.006757 0.4014 6.20155
99 3C6K SPD 0.024 0.40092 6.20155
100 4MZQ 1VU 0.004479 0.41213 6.25
101 3LTW HLZ 0.0007599 0.45908 6.41711
102 1H16 DTL 0.007044 0.43674 6.41711
103 1NML CIT 0.001369 0.43481 6.41711
104 1FIQ FAD 0.001549 0.42743 6.41711
105 1AUA BOG 0.00208 0.42735 6.41711
106 2ABS ACP 0.01973 0.40789 6.41711
107 1FIQ MTE 0.004429 0.40535 6.41711
108 1H16 PYR 0.02235 0.40529 6.41711
109 4KQI RBZ 0.0059 0.40206 6.41711
110 4KQI NIO 0.0059 0.40206 6.41711
111 3S9K CIT 0.007808 0.43762 6.77966
112 3ZGE ASP 0.00241 0.45151 6.95187
113 1XOC VAL ASP SER LYS ASN THR SER SER TRP 0.001115 0.43984 6.95187
114 1TDF FAD 0.003107 0.42854 6.95187
115 2DVZ GLU 0.001894 0.41812 6.95187
116 3F3E LEU 0.004493 0.41351 6.95187
117 3IOI 1GW 0.004747 0.40681 6.95187
118 3I0O SMI 0.01197 0.40095 6.95187
119 3SCH TB6 0.001341 0.44821 6.97674
120 3NOJ PYR 0.004029 0.41828 6.97674
121 1I0Z OXM 0.02587 0.40851 6.97674
122 1SOW NAD 0.004318 0.40834 6.97674
123 1T0S BML 0.02849 0.40021 6.97674
124 1JGS SAL 0.001084 0.49883 7.24638
125 2C31 TZD 0.01547 0.41582 7.48663
126 2YBQ SAH 0.001566 0.4069 7.48663
127 2C31 ADP 0.02847 0.40423 7.48663
128 2CYE COA 0.001832 0.43498 7.5188
129 3MAG 3MA 0.001071 0.48757 7.75194
130 1M5B BN1 0.00384 0.43223 7.75194
131 2EB5 OXL 0.003493 0.42989 7.75194
132 4RJK PYR 0.01355 0.41572 7.75194
133 4WBD CIT 0.01387 0.41524 7.75194
134 1LO8 4CA 0.008666 0.41363 7.75194
135 4WBD ADP 0.01455 0.4081 7.75194
136 3DAG FEG 0.003158 0.40493 7.75194
137 3CQD ATP 0.00868 0.40265 7.75194
138 3DDC GNP 0.003906 0.40162 7.75194
139 1TUV VK3 0.01685 0.41785 7.89474
140 3CEV ARG 0.001684 0.42542 8.02139
141 2G30 ALA ALA PHE 0.001452 0.42486 8.02139
142 1KTC NGA 0.006036 0.40831 8.02139
143 3GM5 CIT 0.008218 0.41347 8.1761
144 2ZWS PLM 0.0001471 0.54607 8.52713
145 2OWZ CIT 0.000731 0.45982 8.52713
146 4O8A 2OP 0.002647 0.45788 8.52713
147 4HZO COA 0.0008249 0.44385 8.52713
148 2VQ5 LDP 0.01305 0.4234 8.52713
149 2VQ5 HBA 0.009754 0.41609 8.52713
150 1TIW FAD 0.004898 0.41315 8.52713
151 1TIW TFB 0.004898 0.41315 8.52713
152 1G8S MET 0.00998 0.40974 8.52713
153 2VAR AMP 0.003883 0.4061 8.52713
154 2C7G FAD 0.01708 0.40545 8.52713
155 2C7G ODP 0.01641 0.40545 8.52713
156 1WVG APR 0.003219 0.40464 8.52713
157 4KCF AKM 0.01624 0.40271 8.52713
158 3BRE C2E 0.01459 0.40243 8.52713
159 2CKM AA7 0.01243 0.40059 8.52713
160 1ZBQ NAD 0.02028 0.40012 8.52713
161 1ZFJ IMP 0.009661 0.43387 8.55615
162 1RYD GLC 0.003267 0.43116 8.55615
163 4WVH ASP HIS ASP ALA HIS ALA 0.004062 0.4102 8.55615
164 4K30 NLG 0.001053 0.42794 8.75
165 2V5E SCR 0.0008367 0.49313 8.91089
166 4F8L GAL 0.001756 0.4874 8.96552
167 4JCA CIT 0.0003058 0.51582 8.98204
168 4GAH 0ET 0.004383 0.42291 9.09091
169 2CE7 ADP 0.002473 0.4043 9.09091
170 1DXY COI 0.000163 0.51795 9.30233
171 3TKA CTN 0.011 0.43849 9.30233
172 2XDQ MGX 0.01827 0.41609 9.30233
173 3SJK LYS PRO VAL LEU ARG THR ALA 0.02198 0.40459 9.30233
174 3R51 MMA 0.02649 0.40799 9.375
175 3U1T MLI 0.007467 0.42141 9.62567
176 1V6A TRE 0.007397 0.40988 9.62567
177 1DLJ NAI 0.01151 0.40865 9.62567
178 3BJK CIT 0.0002364 0.49015 9.80392
179 2W8Q SIN 0.0003961 0.4798 10.0775
180 1V7R CIT 0.005006 0.45278 10.0775
181 1PR9 NAP 0.0006125 0.44117 10.0775
182 3D3W NAP 0.0006192 0.44099 10.0775
183 3O7B SAH 0.0002614 0.42174 10.0775
184 3FS8 ACO 0.03547 0.40517 10.0775
185 3LZW NAP 0.01291 0.41172 10.1604
186 1TRD PGH 0.0006339 0.40069 10.1604
187 1BTN I3P 0.003651 0.48035 10.3774
188 1T8U UAP SGN IDS SGN 0.005964 0.40989 10.6952
189 4GYW UDP 0.004168 0.40891 10.6952
190 1Y1A GSH 0.01594 0.44196 10.8527
191 1GJW GLC 0.003314 0.43759 10.8527
192 2VDF OCT 0.004718 0.42143 10.8527
193 4BMO FMN 0.001166 0.42047 10.8527
194 4NAO AKG 0.01101 0.41367 10.8527
195 4B9E FAH 0.01397 0.40892 10.8527
196 3EJ0 11X 0.007936 0.40595 10.8527
197 4W6Z ETF 0.02924 0.40584 10.8527
198 3I51 45C 0.003309 0.40411 10.8527
199 1NF8 BOG 0.009836 0.41592 11.2299
200 1B74 DGN 0.0002756 0.49633 11.6279
201 2IZ1 ATR 0.01261 0.40524 11.6279
202 1YHM AHD 0.009626 0.405 11.6279
203 2BO4 FLC 0.005778 0.42652 11.7647
204 3F81 STT 0.007058 0.4367 12.0219
205 4E28 9MZ 0.004566 0.42475 12.2995
206 4E28 0MZ 0.01173 0.40133 12.2995
207 2NLI LAC 0.01279 0.41256 12.4031
208 1SC3 MLI 0.0261 0.40205 12.5
209 4G28 0W8 0.003969 0.4106 12.7517
210 3GE7 AFQ 0.002287 0.41986 12.8342
211 2GDZ NAD 0.001301 0.42489 13.1783
212 1D6H COA 0.008316 0.40917 13.1783
213 2P69 PLP 0.01152 0.40167 13.1783
214 2YVF FAD 0.006963 0.42393 13.9037
215 2YVF NAD 0.007234 0.42393 13.9037
216 3ZY6 GFB 0.001103 0.41417 13.9037
217 1RZM E4P 0.001578 0.45234 13.9535
218 4HA6 FAD 0.00281 0.42745 13.9535
219 2V1O COA 0.005036 0.42018 13.9535
220 3SQG COM 0.02804 0.41369 13.9535
221 4MOB COA 0.006618 0.41326 13.9535
222 2AMV BIN 0.01562 0.40338 13.9535
223 1MZC BNE 0.0141 0.42421 14.4385
224 3ZS7 ATP 0.002336 0.40459 14.4385
225 4M5P MLA 0.002875 0.4653 14.7287
226 3BHO B4P 0.00418 0.45685 14.7287
227 4M5P 23W 0.01495 0.41368 14.7287
228 1J5P NAD 0.002854 0.40954 14.7287
229 1JN2 SFP 0.01781 0.44948 14.9733
230 3CF6 SP1 0.001437 0.4083 15.5039
231 1QH9 LAC 0.008278 0.41333 15.508
232 2B4Q NAP 0.003516 0.40903 15.508
233 3PDT ADP 0.009621 0.40276 15.508
234 6FIV 3TL 0.001045 0.41785 15.9292
235 1QDS PGA 0.0005623 0.43842 16.0428
236 1A27 EST 0.001969 0.40349 16.2791
237 1WGC SIA GAL BGC 0.01071 0.43557 16.3743
238 1DL7 NCH 0.03904 0.4136 16.9643
239 4NTD FAD 0.009705 0.40183 17.0543
240 2Q2V NAD 0.02116 0.40037 17.8295
241 3BY8 MLT 0.009385 0.41686 19.0141
242 3L24 GOA 0.009204 0.43096 19.3798
243 1EYQ NAR 0.000689 0.44084 19.7861
244 1HYE NAP 0.0001478 0.40375 20.3209
245 1GSA ADP 0.01553 0.40193 20.3209
246 3CQ5 PMP 0.004576 0.40814 20.8556
247 3E81 SLB 0.01238 0.40033 21.9512
248 1Y42 TYR 0.00597 0.40851 23.2558
249 1Q0H FOM 0.006959 0.41396 26.2032
250 1Q0H NDP 0.01327 0.40463 26.2032
251 2Q8H TF4 0.002904 0.45588 26.3566
252 4DQ2 BTX 0.002817 0.41118 27.1318
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