Receptor
PDB id Resolution Class Description Source Keywords
2Z77 2.03 Å EC: 5.-.-.- X-RAY CRYSTAL STRUCTURE OF RV0760C FROM MYCOBACTERIUM TUBERC COMPLEX WITH ESTRADIOL-17BETA-HEMISUCCINATE MYCOBACTERIUM TUBERCULOSIS ALPHA+BETA CONICAL BARREL COMPLEX WITH ESTRADIOL-17BETA- HEMISUCCINATE STRUCTURAL GENOMICS TB STRUCTURAL GENOMICS CONSORTIUM TBSGC ISOMERASE
Ref.: CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS RV0 1.50 A RESOLUTION, A STRUCTURAL HOMOLOG OF DELTA(5)-3-KETOSTEROID ISOMERASE. BIOCHIM.BIOPHYS.ACTA V.1784 1625 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT B:300;
C:400;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
HE7 A:200;
B:200;
C:200;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
372.455 C22 H28 O5 C[C@]...
NCA D:200;
Valid;
none;
submit data
122.125 C6 H6 N2 O c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2Z77 2.03 Å EC: 5.-.-.- X-RAY CRYSTAL STRUCTURE OF RV0760C FROM MYCOBACTERIUM TUBERC COMPLEX WITH ESTRADIOL-17BETA-HEMISUCCINATE MYCOBACTERIUM TUBERCULOSIS ALPHA+BETA CONICAL BARREL COMPLEX WITH ESTRADIOL-17BETA- HEMISUCCINATE STRUCTURAL GENOMICS TB STRUCTURAL GENOMICS CONSORTIUM TBSGC ISOMERASE
Ref.: CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS RV0 1.50 A RESOLUTION, A STRUCTURAL HOMOLOG OF DELTA(5)-3-KETOSTEROID ISOMERASE. BIOCHIM.BIOPHYS.ACTA V.1784 1625 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 2Z77 - HE7 C22 H28 O5 C[C@]12CC[....
2 2A15 - NCA C6 H6 N2 O c1cc(cnc1)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 2Z77 - HE7 C22 H28 O5 C[C@]12CC[....
2 2A15 - NCA C6 H6 N2 O c1cc(cnc1)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 2Z77 - HE7 C22 H28 O5 C[C@]12CC[....
2 2A15 - NCA C6 H6 N2 O c1cc(cnc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HE7; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 HE7 1 1
2 EST 0.547619 0.846154
3 ESL 0.494382 0.829268
4 6WV 0.479592 0.645833
5 ESZ 0.467391 0.72093
6 J3Z 0.455556 0.794872
7 7FQ 0.45098 0.809524
8 TH2 0.45 0.755556
9 6WM 0.445545 0.8
10 E2B 0.435185 0.708333
11 3WF 0.431579 0.804878
12 6WN 0.4 0.697674
Ligand no: 2; Ligand: NCA; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 NCA 1 1
2 UNU 0.433333 0.666667
3 0ON 0.428571 0.769231
4 3AB 0.411765 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Z77; Ligand: NCA; Similar sites found: 72
This union binding pocket(no: 1) in the query (biounit: 2z77.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2X34 UQ8 0.0309 0.4243 None
2 2X32 OTP 0.04391 0.41493 None
3 3OLL EST 0.01353 0.41036 None
4 5CXI 5TW 0.0164 0.40613 None
5 4YLL 4E3 0.02295 0.40741 1.43885
6 4N14 WR7 0.001289 0.45071 2.15827
7 5DQ8 FLF 0.01887 0.41336 2.15827
8 5L7G 6QE 0.006453 0.43598 2.8777
9 2YG2 FLC 0.0231 0.41162 2.8777
10 4BKJ STI 0.02995 0.41069 2.8777
11 2YG2 S1P 0.02038 0.40683 2.8777
12 2PYW ADP 0.02301 0.40412 2.8777
13 2RH1 CAU 0.001739 0.45742 3.59712
14 2GBB CIT 0.0122 0.40347 3.59712
15 1XZ3 ICF 0.01059 0.40215 3.59712
16 3E8T UQ8 0.03802 0.42431 4.31655
17 5LI1 ANP 0.01496 0.41545 4.31655
18 3H22 B53 0.008726 0.41317 4.31655
19 1NHZ 486 0.0308 0.40073 4.31655
20 4BFM ANP 0.009118 0.42478 5.03597
21 1EB9 HBA 0.006059 0.42344 5.03597
22 2UUU FAD 0.04344 0.41893 5.03597
23 3W68 VIV 0.01702 0.41416 5.03597
24 2B9H ADP 0.02199 0.40339 5.03597
25 1DTL BEP 0.01755 0.40043 5.03597
26 5HCY 60D 0.02962 0.42202 5.7554
27 4P3H 25G 0.01543 0.41638 5.7554
28 3ET3 ET1 0.01479 0.414 5.7554
29 4G28 0W8 0.01047 0.40672 5.7554
30 3JYN NDP 0.04943 0.40217 5.7554
31 3R1V AZB 0.01187 0.42538 6.29921
32 3STD MQ0 0.01018 0.42887 7.19424
33 3PE2 E1B 0.04923 0.41134 7.19424
34 4D4U FUC NDG GAL FUC 0.004974 0.42257 7.91367
35 3RI1 3RH 0.0159 0.42018 7.91367
36 1Z8O DEB 0.02054 0.41568 7.91367
37 5O4J SAH 0.04573 0.40505 7.91367
38 5O4J 9KH 0.04573 0.40505 7.91367
39 4G2R H1L 0.01982 0.40388 7.91367
40 2D0V PQQ 0.02671 0.4024 8.33333
41 5CEO 50D 0.02221 0.40136 8.63309
42 1OLM VTQ 0.02377 0.41231 9.35252
43 4XV1 904 0.04519 0.40325 9.35252
44 4OMJ 2TX 0.04781 0.40083 9.35252
45 5UGW GSH 0.001855 0.44143 10.0719
46 1R5L VIV 0.006043 0.44069 10.0719
47 4V24 GYR 0.01696 0.41727 10.0719
48 3KFC 61X 0.04392 0.40171 10.0719
49 4JGX PLM 0.01723 0.403 10.0775
50 3B1Q NOS 0.01614 0.43476 10.7914
51 3VPD ANP 0.01076 0.42283 10.7914
52 3NNT DQA 0.007984 0.41507 10.7914
53 3JRS A8S 0.01809 0.41118 10.7914
54 2OBD 2OB 0.04448 0.40671 10.7914
55 1DNP FAD 0.03663 0.40358 10.7914
56 4CDN FAD 0.04164 0.40059 10.7914
57 3G08 FEE 0.04353 0.42027 11.5108
58 5K2M ADP 0.01431 0.41963 11.5108
59 4Q0L V14 0.02866 0.40529 12.2302
60 3L4S NAD 0.04988 0.40091 12.2302
61 3DG6 MUC 0.01636 0.40413 13.6691
62 3ZW2 GLA NAG GAL FUC 0.006995 0.42686 14.9425
63 3ZW2 NAG GAL FUC 0.01347 0.40384 14.9425
64 5UI2 EQ3 0.007422 0.44675 15.1079
65 3V49 PK0 0.01624 0.41825 15.1079
66 1L7E NAI 0.03158 0.40307 16.5468
67 2IBZ SMA 0.008775 0.43069 17.757
68 1EWJ BLM 0.02225 0.4164 18.254
69 3E7O 35F 0.04567 0.40079 19.4245
70 4AZP A9M 0.02498 0.40699 28.9855
71 1RDT L79 0.01919 0.40818 32
72 3RGA LSB 0.0002074 0.50155 33.0935
Pocket No.: 2; Query (leader) PDB : 2Z77; Ligand: HE7; Similar sites found: 53
This union binding pocket(no: 2) in the query (biounit: 2z77.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2V0U FMN 0.002864 0.41881 None
2 4EES FMN 0.00253 0.41746 None
3 5EFW FMN 0.003407 0.41555 None
4 1N9L FMN 0.003905 0.41299 None
5 2XMY CDK 0.02531 0.41194 None
6 5DJU FMN 0.003712 0.41041 None
7 5DKK FMN 0.004656 0.40969 None
8 5DJT FMN 0.003531 0.40666 None
9 2X32 OTP 0.02071 0.40625 None
10 2X34 UQ8 0.02436 0.40293 None
11 2Z6D FMN 0.004144 0.40212 None
12 1WUB OTP 0.02255 0.40113 None
13 3IS2 FAD 0.006112 0.4124 2.15827
14 4WUJ FMN 0.00524 0.40746 2.15827
15 4B7P 9UN 0.01512 0.41182 2.8777
16 5U98 1KX 0.03298 0.40384 2.8777
17 2UVO NAG 0.005884 0.42994 3.59712
18 2UVO NDG 0.005884 0.42994 3.59712
19 4GCZ FMN 0.002425 0.41348 3.59712
20 2OVD DAO 0.0176 0.41221 3.59712
21 1GP6 QUE 0.005599 0.41117 3.59712
22 1GP6 SIN 0.005941 0.40852 3.59712
23 2WR1 SIA GAL NAG 0.01946 0.40786 3.59712
24 4KP7 NAP 0.02406 0.40476 3.59712
25 4R38 RBF 0.006416 0.40034 3.59712
26 2PR5 FMN 0.001761 0.42795 3.78788
27 3T50 FMN 0.005304 0.40724 3.90625
28 3WV6 GAL BGC 0.01636 0.41538 4.31655
29 4XBT FLC 0.008205 0.40971 5.03597
30 4XBT 3ZQ 0.00869 0.4013 5.03597
31 4LED XXR 0.01138 0.41404 5.59701
32 4HIA FMN 0.002593 0.43678 6.47482
33 3P7N FMN 0.005235 0.40748 6.47482
34 3STD MQ0 0.003356 0.41927 7.19424
35 2Z6C FMN 0.002175 0.41529 7.75194
36 4D4U FUC NDG GAL FUC 0.0133 0.41717 7.91367
37 4D4U FUC GAL NDG FUC 0.01837 0.40081 7.91367
38 5SVV FMN 0.001805 0.42367 8.0292
39 4P42 PEE 0.008074 0.40274 8.63309
40 2WKQ FMN 0.003369 0.41576 9.35252
41 4CNO 9PY 0.01879 0.41019 10.0719
42 3KFC 61X 0.01322 0.4026 10.0719
43 1R5L VIV 0.009143 0.40039 10.0719
44 3G08 FEE 0.00402 0.44463 11.5108
45 2A4W BLM 0.01034 0.40234 11.5108
46 5LDQ NAP 0.02665 0.40082 11.5108
47 3L9R L9R 0.005585 0.42403 13.6691
48 3L9R L9Q 0.008319 0.41281 13.6691
49 4J8T DOG 0.01183 0.40612 21.8978
50 1Y7P RIP 0.002337 0.46807 29.4964
51 3RGA LSB 0.0002795 0.44214 33.0935
52 5BVB DOG 0.01029 0.4015 34.0909
53 1OGZ EQU 0.0007843 0.4155 41.6
Pocket No.: 3; Query (leader) PDB : 2Z77; Ligand: HE7; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2z77.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2Z77; Ligand: HE7; Similar sites found: 69
This union binding pocket(no: 4) in the query (biounit: 2z77.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ULE GLA GAL NAG 0.00009528 0.5344 None
2 1C1L GAL BGC 0.0003271 0.51241 None
3 3KFF XBT 0.001088 0.4777 None
4 4JH6 FCN 0.01008 0.42288 None
5 5FU3 BGC BGC BGC 0.01724 0.41708 None
6 5XNA SHV 0.02027 0.41335 None
7 4NS0 PIO 0.01364 0.41182 None
8 4WG0 CHD 0.02497 0.41006 None
9 2HKA C3S 0.006975 0.40721 None
10 5AIG VPR 0.02736 0.40083 None
11 5H9Q TD2 0.000113 0.51846 2.8777
12 1QY1 PRZ 0.00294 0.41664 2.8777
13 1Y52 BTN 0.01537 0.40068 3.1746
14 1U0A BGC BGC BGC BGC 0.002957 0.43142 3.59712
15 1GP6 DH2 0.001116 0.42206 3.59712
16 1XZ3 ICF 0.01523 0.41938 3.59712
17 4XCB AKG 0.01587 0.41729 3.59712
18 3KV5 OGA 0.02557 0.41069 3.59712
19 4I4S LAT 0.0354 0.40391 3.59712
20 5ML3 DL3 0.0002778 0.47059 4.31655
21 3WV6 GAL GLC 0.0008958 0.44865 4.31655
22 2OVW CBI 0.005476 0.44133 4.31655
23 4IAW LIZ 0.004887 0.43405 4.31655
24 2OCI TYC 0.02555 0.408 4.31655
25 4GGZ BTN 0.01918 0.40469 4.34783
26 2C1Q BTN 0.009188 0.40527 4.7619
27 1AUA BOG 0.008115 0.43245 5.03597
28 3X00 ZOF EDN ZOF 0.01514 0.41762 5.03597
29 3X00 ZOF ZOF EDN 0.01559 0.41762 5.03597
30 5C3R HMU 0.005804 0.41425 5.03597
31 5C3R AKG 0.005804 0.41425 5.03597
32 3Q8G PEE 0.01207 0.41354 5.03597
33 4P7X YCP 0.006924 0.4108 5.03597
34 5KEW 6SB 0.02582 0.40816 5.03597
35 1OJJ GLC GAL 0.01 0.42306 5.7554
36 1ZB6 DIN 0.003121 0.41533 5.7554
37 1ZB6 GST 0.003378 0.41533 5.7554
38 3HUJ AGH 0.001421 0.44983 5.98592
39 1N5S ADL 0.000684 0.40572 6.25
40 5IXH OTP 0.0004279 0.46852 6.47482
41 2AXR ABL 0.01791 0.41691 6.47482
42 1UNB AKG 0.0008683 0.40942 6.47482
43 1JL0 PUT 0.02769 0.40883 6.47482
44 5DG2 GAL GLC 0.0002344 0.50312 6.66667
45 1LFO OLA 0.009343 0.40161 7.03125
46 4WOE ADP 0.006595 0.43875 7.19424
47 5IXG OTP 0.002815 0.43581 7.19424
48 3PUR 2HG 0.01532 0.42066 7.19424
49 5L6G XYP 0.03924 0.4084 7.19424
50 4H6B 10Y 0.02451 0.40328 7.19424
51 1Y0G 8PP 0.004242 0.42512 7.91367
52 2FDW D3G 0.02387 0.40386 7.91367
53 4D4U FUC GAL NAG 0.03618 0.40094 7.91367
54 2YMZ LAT 0.0001831 0.51368 8.46154
55 4J7Q B7N 0.002958 0.42425 8.63309
56 2WT2 GAL NAG GAL NAG GAL NAG 0.002964 0.41165 8.63309
57 1W6P NDG GAL 0.01638 0.4217 9.70149
58 1GZW GAL BGC 0.01889 0.40791 9.70149
59 5T7I LAT NAG GAL 0.001797 0.46889 10.0719
60 4RDL FUC GAL NDG FUC 0.02382 0.40956 10.7914
61 3SCM LGN 0.0009754 0.46342 11.5108
62 1EPB REA 0.004232 0.42426 12.9496
63 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.005487 0.4118 14.1593
64 5UI2 EQ3 0.008538 0.40349 15.1079
65 2ZHL NAG GAL GAL NAG 0.0007807 0.46787 15.8273
66 5E89 TD2 0.002038 0.43883 15.8273
67 4WVW SLT 0.002367 0.45456 17.2662
68 2WA4 069 0.00882 0.41724 17.2662
69 3MA0 XYP 0.0295 0.4032 17.9856
Pocket No.: 5; Query (leader) PDB : 2Z77; Ligand: HE7; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2z77.bio4) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2Z77; Ligand: NCA; Similar sites found: 4
This union binding pocket(no: 6) in the query (biounit: 2z77.bio4) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2YFB SIN 0.01544 0.42058 3.59712
2 2J5B TYE 0.009613 0.40863 8.63309
3 4EKQ NPO 0.0221 0.40147 11.5108
4 1SGJ OAA 0.01321 0.40193 12.2302
Pocket No.: 7; Query (leader) PDB : 2Z77; Ligand: HE7; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 2z77.bio4) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2Z77; Ligand: HE7; Similar sites found: 10
This union binding pocket(no: 8) in the query (biounit: 2z77.bio4) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1NKI PPF 0.01272 0.42802 None
2 4B1L FRU 0.02184 0.41157 None
3 4XOE KGM 0.03653 0.40574 None
4 1P0Z FLC 0.04395 0.40024 6.10687
5 5LUN OGA 0.02874 0.40138 7.19424
6 4AZT LY2 0.006323 0.43452 8.63309
7 2PNC CLU 0.03446 0.41 8.63309
8 1H4H XYP XYS XYP 0.01511 0.40447 9.35252
9 5FKP 6UL 0.002503 0.40754 11.5108
10 4BQY FNT 0.01046 0.40213 11.5108
Pocket No.: 9; Query (leader) PDB : 2Z77; Ligand: HE7; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 2z77.bio3) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 2Z77; Ligand: NCA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 2z77.bio3) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 2Z77; Ligand: HE7; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 2z77.bio3) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 2Z77; Ligand: HE7; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 2z77.bio3) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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