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Receptor
PDB id Resolution Class Description Source Keywords
1NBU 1.6 Å EC: 4.1.2.25 7,8-DIHYDRONEOPTERIN ALDOLASE COMPLEXED WITH PRODUCT FROM MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS ANTI-PARALLEL BETA-SHEET TWO ALPHA HELICES STRUCTURAL GENOMICS PSI PROTEIN STRUCTURE INITIATIVE TB STRUCTURAL GENOMICS CONSORTIUM TBSGC LYASE
Ref.: REGULATION BY OLIGOMERIZATION IN A MYCOBACTERIAL FOLATE BIOSYNTHETIC ENZYME. J.MOL.BIOL. V. 349 61 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PH2 A:420;
B:320;
C:120;
D:220;
E:820;
F:720;
G:520;
H:620;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
195.179 C7 H9 N5 O2 C1C(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NBU 1.6 Å EC: 4.1.2.25 7,8-DIHYDRONEOPTERIN ALDOLASE COMPLEXED WITH PRODUCT FROM MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS ANTI-PARALLEL BETA-SHEET TWO ALPHA HELICES STRUCTURAL GENOMICS PSI PROTEIN STRUCTURE INITIATIVE TB STRUCTURAL GENOMICS CONSORTIUM TBSGC LYASE
Ref.: REGULATION BY OLIGOMERIZATION IN A MYCOBACTERIAL FOLATE BIOSYNTHETIC ENZYME. J.MOL.BIOL. V. 349 61 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1NBU - PH2 C7 H9 N5 O2 C1C(=NC2=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 1NBU - PH2 C7 H9 N5 O2 C1C(=NC2=C....
50% 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 1NBU - PH2 C7 H9 N5 O2 C1C(=NC2=C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PH2; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 PH2 1 1
2 2PH 0.55 0.830769
3 44W 0.5 0.857143
4 ZSP 0.482143 0.852459
5 78H 0.477612 0.898305
6 HBI 0.464286 0.852459
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NBU; Ligand: PH2; Similar sites found with APoc: 213
This union binding pocket(no: 1) in the query (biounit: 1nbu.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 4FGC PQ0 None
2 1WUR 8DG None
3 4QVX 3CQ None
4 5N7O 69Y None
5 4XBA 5GP None
6 3KIF GDL None
7 2JDU MFU None
8 3MVH WFE None
9 1DCP HBI None
10 3LL5 IPE None
11 3LL5 ADP None
12 5N53 8NB None
13 6E8I PTR None
14 2Z7R STU None
15 4IEN GDP None
16 4XBA GMP None
17 2YAK OSV None
18 1ZX5 LFR 1.68067
19 1SR7 MOF 1.68067
20 4E5N NAD 1.68067
21 6GG9 FMN 1.68067
22 5JGA 6KC 1.68067
23 3C3N FMN 1.68067
24 1VAY AZA 2.52101
25 4E93 GUI 2.52101
26 1HSK FAD 2.52101
27 4UUU SAM 2.52101
28 2JCB ADP 2.52101
29 1XCL SAH 3.36134
30 1VJY 460 3.36134
31 1SOX MTE 3.36134
32 2YK7 CSF 3.36134
33 2A9D MTE 3.36134
34 4I54 1C1 3.36134
35 5MW8 ATP 4.20168
36 4INI AMP 4.20168
37 5W7R SAH 4.20168
38 4P6X HCY 4.20168
39 5W7R 9Z7 4.20168
40 3VPB ADP 4.20168
41 5ZIC BMA Z4Y NAG 4.20168
42 4ZCC FAD 4.20168
43 4ZCC NAI 4.20168
44 3GBR PRP 4.20168
45 4LSJ LSJ 4.20168
46 3CYQ AMU 4.20168
47 4PU5 ANP 4.20168
48 2RGJ FAD 4.20168
49 4KWD JF2 4.20168
50 5XDT ZI7 4.20168
51 3VVY ET 4.20168
52 2AOT SAH 4.20168
53 3FRH SAH 4.20168
54 2ZWI C5P 4.20168
55 3E5A VX6 4.20168
56 2Z6J FMN 4.20168
57 1JQD SAH 4.20168
58 3V8S 0HD 4.20168
59 5HES 032 4.20168
60 4NTM 2K8 5.04202
61 3WLV AZA 5.04202
62 2A2C NG1 5.04202
63 2A2C ADP 5.04202
64 1YC5 NCA 5.04202
65 2WR9 MAN MAN 5.04202
66 5YF9 NIO 5.04202
67 3LCV SAM 5.04202
68 1JV1 UD1 5.04202
69 5T67 SAH 5.04202
70 3S6X SIA GAL BGC 5.04202
71 2P0D I3P 5.04202
72 3SIG AR6 5.04202
73 4BUZ OCZ 5.04202
74 2F5Z FAD 5.04202
75 4BUZ OAD 5.04202
76 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 5.04202
77 2AQX ATP 5.04202
78 1AV5 AP2 5.04202
79 4BUZ NAD 5.04202
80 4IQY AR6 5.04202
81 2VN9 GVD 5.04202
82 1X14 NAD 5.04202
83 2R5T ANP 5.04202
84 3VHE 42Q 5.04202
85 4NJS G08 5.05051
86 2PVN P63 5.88235
87 3DNT ATP 5.88235
88 1YKJ FAD 5.88235
89 1PIG AGL GLC HMC AGL GLC BGC 5.88235
90 2Z4T C5P 5.88235
91 2F57 23D 5.88235
92 1JPA ANP 5.88235
93 5VLQ ANP 5.88235
94 4O4F IHP 5.88235
95 4O4F ATP 5.88235
96 4NW6 2NS 5.88235
97 2VVT DGL 5.88235
98 2OFW ADX 5.88235
99 2IF8 ADP 6.72269
100 3KRL KRL 6.72269
101 1UH4 GLC GLC GLC 6.72269
102 5TO8 7FM 6.72269
103 2BMB PMM 6.72269
104 4CS4 ANP 6.72269
105 4CS4 AXZ 6.72269
106 5FIT AP2 6.72269
107 3EWR APR 6.72269
108 1UH4 GLC 6.72269
109 4WB6 ATP 6.72269
110 4WB7 ATP 6.72269
111 1FNN ADP 6.72269
112 3FHI ANP 6.72269
113 2HRL SIA GAL SIA BGC NGA CEQ 6.72269
114 4YRY NAD 7.56302
115 4YRY FAD 7.56302
116 3UG4 AHR 7.56302
117 4CTA ATP 7.56302
118 5E2N V14 7.56302
119 1W2D ADP 7.56302
120 1W2D 4IP 7.56302
121 4CS9 AMP 7.56302
122 1F76 FMN 7.56302
123 5FM0 WAQ 7.56302
124 2JL1 NAP 7.56302
125 1Y13 BIO 8.40336
126 4JSR 1NQ 8.40336
127 1TZD ADP 8.40336
128 4V3C C 8.40336
129 3RYC GTP 8.40336
130 4LX0 BEF GDP 8.40336
131 6GAS FAD 8.40336
132 3GD8 GOL 8.40336
133 5C2H 4PX 8.40336
134 1SBR VIB 8.40336
135 2QCS ANP 8.40336
136 3CIP ATP 8.40336
137 3ZLR X0B 8.40336
138 5DY5 5GR 9.2437
139 5CX6 CDP 9.2437
140 2QLU ADE 9.2437
141 5WA0 MSS 9.2437
142 2B9W FAD 9.2437
143 4XQC 13D 9.2437
144 5XLS URA 9.2437
145 4XQC NAD 9.2437
146 4XH0 ADP 9.2437
147 1T36 ADP 9.2437
148 2XOC ADP 10.084
149 3N1S 5GP 10.084
150 1L1E SAH 10.084
151 3BRN SRO 10.084
152 2VZ6 FEF 10.084
153 5UCD NAP 10.084
154 4NTK ZSP 10.9244
155 1A8R GTP 10.9244
156 3AKK ADP 10.9244
157 3BP1 GUN 11.7647
158 6EQS BV8 11.7647
159 5GZ9 ANP 11.7647
160 3GGO NAI 11.7647
161 3GGO ENO 11.7647
162 3C6K SPD 11.7647
163 3C6K MTA 11.7647
164 1VB9 GLC GLC GLC GLC GLC GLC 11.7647
165 1XVB BHL BHL 11.7647
166 3O0G 3O0 11.7647
167 4D42 NAP 12.605
168 4D42 W0I 12.605
169 4AT0 FAD 12.605
170 1G94 DAF GLC DAF GLC GLC 12.605
171 5GT9 NAP 12.605
172 1O9U ADZ 13.4454
173 5ERG SAM 13.4454
174 4EWH T77 13.4454
175 4WW8 VD9 13.4454
176 4RNV HBA 13.4454
177 4NFE BEN 14.2857
178 4ZOH MCN 14.2857
179 3DLS ADP 14.2857
180 4YZN 4K5 14.2857
181 4X7R 3YW 14.2857
182 4X7R UDP 14.2857
183 6FL8 ADP 15.126
184 6FL8 TIY 15.126
185 2BVL UDP 15.126
186 2BVL GLC 15.126
187 3UDZ ADP 15.126
188 2WTX VDO 15.126
189 2WTX UDP 15.126
190 3ORK AGS 15.126
191 3VP6 HLD 15.126
192 1U59 STU 15.126
193 1S7G NAD 15.126
194 1SZD APR 15.126
195 3FSY SCA 15.9664
196 2AF6 BRU 16.8067
197 4WNP 3RJ 16.8067
198 5ZYN FAD 17.6471
199 1TL2 NDG 17.6471
200 5EYK 5U5 17.6471
201 4JGP PYR 18.4874
202 3TKA SAM 18.4874
203 4PW9 MSS 19.8113
204 1I8T FAD 20.1681
205 1BYG STU 21.0084
206 5DH3 5BS 21.8487
207 4B7H NDP 23.5294
208 3TTI KBI 23.5294
209 2C7G FAD 24.3697
210 2C7G ODP 24.3697
211 1RM6 PCD 26.0504
212 4LHD GLY 26.8908
213 3QOX SAH 30.2521
Pocket No.: 2; Query (leader) PDB : 1NBU; Ligand: PH2; Similar sites found with APoc: 71
This union binding pocket(no: 2) in the query (biounit: 1nbu.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5A6N U7E None
2 2XVD AS6 None
3 1YXM ADE None
4 2CSN CKI None
5 3QWB NDP None
6 1UKG MMA None
7 3NW7 LGV 1.68067
8 6EJI UD2 2.52101
9 3SXS PP2 2.52101
10 5JKG 6LF 2.52101
11 2X2M X2M 3.50318
12 4G17 0VN 4.20168
13 2YAB AMP 4.20168
14 5UR1 YY9 4.20168
15 3MB5 SAM 4.20168
16 4BCN T9N 4.20168
17 1M2Z DEX 4.20168
18 3ZZQ TRP 4.61538
19 5WA9 9ZD 5.04202
20 1E6E FAD 5.04202
21 3LZW FAD 5.04202
22 4MO2 FAD 5.88235
23 3B6O TMP 5.88235
24 4H8N NDP 5.88235
25 5XVG 8FX 6.72269
26 2JDR L20 6.72269
27 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 6.72269
28 6A1G 9OL 6.72269
29 4POO SAM 6.72269
30 1JH7 UVC 6.72269
31 2WEL K88 6.72269
32 4XDY HIO 6.72269
33 6G34 5ID 7.56302
34 4ASE AV9 7.56302
35 4BHN BH9 7.56302
36 5YW5 ADE 7.56302
37 3X01 AMP 8.40336
38 3OND NAD 8.40336
39 3OND ADN 8.40336
40 6F3M NAD 8.40336
41 5NKB 8ZT 8.40336
42 1T36 ORN 9.2437
43 1PVN MZP 9.2437
44 4W93 3L9 9.2437
45 2IID FAD 10.084
46 2IID PHE 10.084
47 5HCY 60D 10.084
48 6FYL 3NG 10.084
49 2IHK CSF 10.9244
50 2Y6O 1N1 10.9244
51 2WU6 DKI 11.7647
52 4PYA 2X3 11.7647
53 5H62 UDP 11.7647
54 4XSU UDP 12.605
55 4XSU GLC 12.605
56 4WOP CTP 12.8889
57 2JLD AG1 13.4454
58 2PUL ACP 13.4454
59 3ZRM ZRM 13.4454
60 3VSV XYS 13.4454
61 3EKK GS2 14.2857
62 5VCV 1N1 15.126
63 4PNI KQQ 15.9664
64 1H74 ADP 16.8067
65 4NFN 2KC 17.6471
66 1R6D NAD 21.0084
67 4QMN DB8 23.5294
68 6GZD LCI 23.5294
69 5AVF TAU 24.3697
70 1EP2 ORO 27.7311
71 5LI9 ACP 30.2521
Pocket No.: 3; Query (leader) PDB : 1NBU; Ligand: PH2; Similar sites found with APoc: 43
This union binding pocket(no: 3) in the query (biounit: 1nbu.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5E1M PRO PRO LYS ARG ILE ALA None
2 5E1M SAH None
3 3GN8 DEX None
4 3BGD PM6 1.68067
5 3BGD SAH 1.68067
6 3RWP ABQ 2.52101
7 4MZU TDR 2.52101
8 5X9D 80F 2.52101
9 4MV1 ADP 2.52101
10 5KXE 6Y2 3.36134
11 2Q4W FAD 3.36134
12 3WYJ H78 4.20168
13 6CI9 NAP 5.04202
14 4Y8D 49J 5.04202
15 4M73 M72 5.04202
16 4QTB 38Z 5.88235
17 1GTE FAD 5.88235
18 3TDV GDP 5.88235
19 5OGX FAD 5.88235
20 4YMJ 4EJ 5.88235
21 3HZT J60 8.40336
22 4U0O MTA 8.40336
23 3W6G FLC 9.2437
24 4YH2 GSH 10.084
25 5CDH TLA 10.084
26 1EM6 NBG 10.9244
27 1AX2 NDG GAL 10.9244
28 5HVJ ANP 11.7647
29 5EIB GTP 11.7647
30 5OKU 0L1 11.7647
31 6F3G CJN 13.4454
32 4WES HCA 13.4454
33 3U7Q HCA 13.4454
34 4U36 TNR 14.2857
35 3RI1 3RH 15.126
36 1CBK ROI 15.9664
37 5KOH HCA 16.8067
38 3OIX FMN 16.8067
39 1AKY AP5 17.6471
40 1QH8 HCA 17.6471
41 6ECT SAM 18.4874
42 2V7O DRN 20.1681
43 1EP2 FMN 27.7311
Pocket No.: 4; Query (leader) PDB : 1NBU; Ligand: PH2; Similar sites found with APoc: 24
This union binding pocket(no: 4) in the query (biounit: 1nbu.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 3VWX GSH None
2 1V8B NAD 2.52101
3 1P1C SAH 3.36134
4 2BPM 529 4.20168
5 5Y80 IRE 4.20168
6 3LZW NAP 5.04202
7 5X8I SQZ 5.04202
8 4M73 SAH 5.04202
9 4JDR FAD 5.88235
10 5DRB 5FJ 5.88235
11 3UVD MB3 6.72269
12 3AB1 FAD 6.72269
13 1WA5 GTP 8.40336
14 5FAL SKT 9.2437
15 5FAL COA 9.2437
16 5KGS 6SR 9.2437
17 5FJN BE2 10.9244
18 5FJN FAD 10.9244
19 3WFD AXO 11.7647
20 4LNU GTP 11.7647
21 5BVE 4VG 13.4454
22 5XFV FMN 14.2857
23 4IV9 FAD 16.8067
24 6AC9 ANP 16.8067
Pocket No.: 5; Query (leader) PDB : 1NBU; Ligand: PH2; Similar sites found with APoc: 19
This union binding pocket(no: 5) in the query (biounit: 1nbu.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2GND MAN None
2 1N8V BDD None
3 5MY8 RXZ 2.52101
4 4A4X JUP 4.20168
5 3FW3 GLC 5.04202
6 5Z2L NDP 5.88235
7 1NZY BCA 6.72269
8 1JXZ BCA 6.72269
9 3KLL MAL 7.56302
10 3AXI GLC 10.084
11 2NXW TPP 10.9244
12 4WZH FMN 13.4454
13 2OD9 A1R NCA 15.126
14 1OVD FMN 15.9664
15 1OVD ORO 15.9664
16 2IV2 2MD 17.6471
17 1H82 FAD 25.2101
18 1H82 GZZ 25.2101
19 5VZ0 ADP 31.9328
Pocket No.: 6; Query (leader) PDB : 1NBU; Ligand: PH2; Similar sites found with APoc: 19
This union binding pocket(no: 6) in the query (biounit: 1nbu.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 3ZZL TRP None
2 3F5O UOC COA None
3 2XK9 XK9 None
4 2WBV SIA None
5 3M2W L8I None
6 3BJC WAN 5.04202
7 3COW 52H 5.04202
8 5LAU AR6 5.88235
9 1EWF PC1 6.72269
10 5YU3 PRO 6.72269
11 5YU3 NAD 6.72269
12 6BXI ANP 6.72269
13 4AT3 LTI 7.56302
14 3VZS NAP 8.40336
15 3Q9T FAY 8.40336
16 2GYI HYA 9.2437
17 5TA6 79D 14.2857
18 4TWP AXI 17.6471
19 1OPK P16 17.6471
Pocket No.: 7; Query (leader) PDB : 1NBU; Ligand: PH2; Similar sites found with APoc: 30
This union binding pocket(no: 7) in the query (biounit: 1nbu.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4E2J MOF None
2 1U3G ADP None
3 2XMY CDK 2.52101
4 6GUE FB8 2.52101
5 1XJD STU 2.52101
6 4O4K 2PK 3.36134
7 1KEW NAD 5.04202
8 6G33 5ID 5.04202
9 3NJ4 NAD 5.04202
10 4I53 1C1 5.04202
11 2QZS GLC 5.88235
12 2QZS 250 5.88235
13 2QZS ADP 5.88235
14 3GGF GVD 6.72269
15 2J1P GRG 6.72269
16 4BFM ANP 9.2437
17 5WNL STU 9.2437
18 1RJW ETF 10.084
19 6EOM ALA LYS 11.7647
20 4UAL 3FV 12.605
21 5Y6Q MCN 14.2857
22 2Q4H AMP 15.126
23 4U44 3D9 15.9664
24 2YQS UD1 16.8067
25 1KZN CBN 17.6471
26 3MJY FMN 19.3277
27 3MJY IJZ 19.3277
28 1GUZ NAD 26.0504
29 5LI1 ANP 29.4118
30 4CRL C1I 29.4118
Pocket No.: 8; Query (leader) PDB : 1NBU; Ligand: PH2; Similar sites found with APoc: 20
This union binding pocket(no: 8) in the query (biounit: 1nbu.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5RHN 8BR None
2 1T3D CYS 2.52101
3 4KS7 X4Z 3.36134
4 3WBF API 4.20168
5 1UGY GLA GLC 5.88235
6 6DUB SAH 5.88235
7 3AYI FAD 6.72269
8 2IMP LAC 6.72269
9 6IIU A8X 7.56302
10 3X0V FAD 8.40336
11 1F06 2NP 8.40336
12 1F06 NDP 8.40336
13 5BSR AMP 8.40336
14 1XDY MTE 9.2437
15 3RIY NAD 11.7647
16 3T6E UQ9 11.7647
17 1D4D FAD 12.605
18 2DPM SAM 16.8067
19 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 17.6471
20 3NTA COA 20.1681
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