Receptor
PDB id Resolution Class Description Source Keywords
3BP1 1.53 Å EC: 1.7.1.13 CRYSTAL STRUCTURE OF PUTATIVE 7-CYANO-7-DEAZAGUANINE REDUCTA FROM VIBRIO CHOLERAE O1 BIOVAR ELTOR VIBRIO CHOLERAE O1 BIOVAR ELTOR STR. NORGANISM_TAXID: 243277 ALPHA-BETA STRUCTURE STRUCTURAL GENOMICS PSI-2 PROTEIN STINITIATIVE MIDWEST CENTER FOR STRUCTURAL GENOMICS MCSG OXIDOREDUCTASE
Ref.: HIGH-RESOLUTION STRUCTURE OF THE NITRILE REDUCTASE COMBINED WITH MOLECULAR SIMULATIONS PROVIDE INSIGHT ENZYME MECHANISM. J.MOL.BIOL. V. 404 127 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GUN A:290;
B:290;
C:290;
D:290;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
151.126 C5 H5 N5 O c1[nH...
MG A:289;
D:289;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
PO4 A:288;
B:288;
B:289;
C:288;
C:289;
D:288;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
POP B:291;
C:291;
Invalid;
Invalid;
none;
none;
submit data
175.959 H2 O7 P2 O[P@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3BP1 1.53 Å EC: 1.7.1.13 CRYSTAL STRUCTURE OF PUTATIVE 7-CYANO-7-DEAZAGUANINE REDUCTA FROM VIBRIO CHOLERAE O1 BIOVAR ELTOR VIBRIO CHOLERAE O1 BIOVAR ELTOR STR. NORGANISM_TAXID: 243277 ALPHA-BETA STRUCTURE STRUCTURAL GENOMICS PSI-2 PROTEIN STINITIATIVE MIDWEST CENTER FOR STRUCTURAL GENOMICS MCSG OXIDOREDUCTASE
Ref.: HIGH-RESOLUTION STRUCTURE OF THE NITRILE REDUCTASE COMBINED WITH MOLECULAR SIMULATIONS PROVIDE INSIGHT ENZYME MECHANISM. J.MOL.BIOL. V. 404 127 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3BP1 - GUN C5 H5 N5 O c1[nH]c2c(....
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 3BP1 - GUN C5 H5 N5 O c1[nH]c2c(....
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 3BP1 - GUN C5 H5 N5 O c1[nH]c2c(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GUN; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 GUN 1 1
2 DX4 0.531915 0.729167
3 8IG 0.403846 0.877551
4 B55 0.403846 0.877551
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3BP1; Ligand: GUN; Similar sites found: 191
This union binding pocket(no: 1) in the query (biounit: 3bp1.bio2) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1TZD ADP 0.008302 0.42431 None
2 2YJ0 COA 0.04833 0.41731 None
3 4K4D HFQ 0.01262 0.41688 None
4 3LF0 ATP 0.02309 0.40418 None
5 1ZEI CRS 0.01563 0.40168 None
6 4TXJ THM 0.01842 0.41108 0.689655
7 3IQE H4M 0.02703 0.40457 0.706714
8 3NK7 SAM 0.003918 0.4418 1.08303
9 5FIT AP2 0.01746 0.40187 1.36054
10 3LOO B4P 0.001652 0.4903 1.37931
11 4I54 1C1 0.01837 0.40334 1.37931
12 1P9P SAH 0.01381 0.4195 1.53257
13 4NTK ZSP 0.000252 0.50226 1.65289
14 4NTM 2K8 0.0002265 0.49608 1.65289
15 4H3Q ANP 0.0007696 0.49719 1.72414
16 4H3P ANP 0.00848 0.4368 1.72414
17 2Q4H AMP 0.01294 0.43088 1.72414
18 1ZY5 ANP 0.02011 0.42005 1.72414
19 1R37 NAD 0.03083 0.41793 1.72414
20 4OAV ACP 0.04479 0.40132 1.72414
21 3QPB R1P 0.001992 0.45694 1.77305
22 2XVD AS6 0.001186 0.50261 2.06897
23 5MJA 7O3 0.00112 0.47239 2.06897
24 3BL7 DD1 0.003721 0.43731 2.06897
25 1JPA ANP 0.001795 0.43362 2.06897
26 1M0W ANP 0.0142 0.42598 2.06897
27 1BH2 GSP 0.02584 0.4205 2.06897
28 1SVK ALF GDP 0.01265 0.4195 2.06897
29 2ZL7 FUC GAL NGA 0.007311 0.41691 2.06897
30 4I5I 4I5 0.01146 0.42178 2.09059
31 4F07 FAD 0.01717 0.4146 2.10526
32 1BYG STU 0.0006266 0.49026 2.15827
33 3SRV S19 0.008103 0.42289 2.16606
34 5CUQ NSC 0.01297 0.43867 2.24719
35 3HY9 098 0.002656 0.44211 2.26244
36 2GNM MAN 0.001795 0.4533 2.38095
37 1Q8P MAN MMA 0.004584 0.43724 2.38095
38 2PHU MAN MAN 0.004062 0.43502 2.38095
39 1Q8V MAN MAN 0.004321 0.43256 2.38095
40 1Q8O MAN MMA 0.01058 0.40886 2.38095
41 2PHU MAN MAN MAN BMA MAN 0.01502 0.40298 2.38095
42 1K3A ACP 0.003586 0.45498 2.41379
43 4AT0 FAD 0.04266 0.41077 2.41379
44 3VOT ADP 0.02219 0.41041 2.41379
45 3RSC TYD 0.02249 0.40282 2.41379
46 1NE7 16G 0.01005 0.4011 2.42215
47 1YC5 NCA 0.0001804 0.51966 2.43902
48 4BUZ OAD 0.006139 0.42834 2.43902
49 1UPR 4IP 0.008064 0.41054 2.43902
50 1I9G SAM 0.00009912 0.54452 2.5
51 2AX9 BHM 0.0173 0.40309 2.73438
52 4EZW ASN ARG LEU LEU LEU THR GLY 0.0008768 0.48015 2.73973
53 2B9H ADP 0.0001777 0.53233 2.75862
54 2B9F ADP 0.0002565 0.51391 2.75862
55 3V8S 0HD 0.002187 0.44722 2.75862
56 4BTK DTQ 0.003752 0.43375 2.75862
57 2F57 23D 0.006002 0.42834 2.75862
58 1XMV ADP 0.009327 0.42775 2.75862
59 2CSN CKI 0.01653 0.42106 2.75862
60 2YAK OSV 0.001871 0.48842 2.80702
61 3E5H GNP 0.01853 0.40547 2.80899
62 5A6N U7E 0.001429 0.47324 2.82686
63 3CB0 FMN 0.01137 0.41434 2.89017
64 4HVA 4HV 0.01878 0.43442 3.01887
65 3ZYR NAG NAG BMA MAN MAN NAG NAG 0.0176 0.41396 3.06513
66 3ZYR ASN NAG NAG BMA MAN MAN NAG NAG 0.01785 0.41339 3.06513
67 3M54 SAH 0.0106 0.40094 3.06513
68 4KVG GTP 0.0306 0.41457 3.07692
69 4I53 1C1 0.002121 0.47096 3.10345
70 4L3L 5FI 0.008257 0.43951 3.10345
71 2BSA FAD 0.03301 0.43929 3.10345
72 2BSA NAP 0.03386 0.43929 3.10345
73 3BJE R1P 0.002628 0.4348 3.10345
74 3MMG GLU THR VAL ARG PHE GLN SER ASP 0.0171 0.42855 3.10345
75 1A59 COA 0.01375 0.41594 3.10345
76 5A3T MMK 0.02007 0.41167 3.10345
77 2QX0 PH2 0.01244 0.41204 3.14465
78 2DPM SAM 0.01271 0.40913 3.16901
79 1ZEA DVA DPR GLY DSN DGN DHI DTY DAS DSN 0.005191 0.43518 3.24074
80 1EZ0 NAP 0.00455 0.4587 3.44828
81 5FI4 5XV 0.0162 0.43368 3.44828
82 4BCM T7Z 0.008778 0.43033 3.44828
83 1O9U ADZ 0.005629 0.42546 3.44828
84 5COU ATP 0.01187 0.41976 3.44828
85 4O1P ANP 0.01131 0.41855 3.44828
86 2O0J ADP 0.01731 0.4032 3.44828
87 2NGR AF3 0.0197 0.40736 3.66492
88 3AIA SAM 0.00345 0.43107 3.79147
89 3H9R TAK 0.001172 0.46577 3.7931
90 4ASE AV9 0.003594 0.4498 3.7931
91 4B4U NAP 0.009362 0.43351 3.7931
92 1TAD GDP 0.02245 0.42437 3.7931
93 2WEI VGG 0.01256 0.41026 3.83275
94 1NV8 MEQ 0.0269 0.40668 3.87324
95 1U1F 183 0.01503 0.43313 3.90625
96 3M2W L8I 0.0005861 0.47725 4.13793
97 5IFS ADP 0.006532 0.42262 4.13793
98 1GS5 NLG 0.01101 0.43724 4.26357
99 1S7G APR 0.01981 0.41489 4.34783
100 2H8H H8H 0.002278 0.45715 4.48276
101 3TXO 07U 0.005869 0.42949 4.48276
102 1S3K FUC GAL NDG FUC 0.02061 0.40112 4.56621
103 3FB4 AP5 0.03383 0.42639 4.62963
104 2YAB AMP 0.001418 0.4814 4.82759
105 4U44 3D9 0.002118 0.4617 4.82759
106 5DBX ANP 0.008824 0.42923 4.82759
107 2AQJ TRP 0.03222 0.40802 4.82759
108 2AQJ FAD 0.03294 0.40802 4.82759
109 2FSH ANP 0.01634 0.40427 4.82759
110 4J6W CTP 0.006284 0.44125 4.87805
111 4ZOM 4Q3 0.02784 0.4178 4.88889
112 1CXZ GSP 0.011 0.43795 4.94506
113 1SG4 CO8 0.03927 0.40789 5
114 5EY0 GTP 0.02823 0.40161 5.10949
115 2CE7 ADP 0.007464 0.41988 5.17241
116 2XTZ GSP 0.02598 0.41823 5.17241
117 5MW8 ATP 0.01686 0.4043 5.17241
118 4M69 ANP 0.02238 0.41744 5.30035
119 1FDQ HXA 0.01433 0.43761 5.34351
120 1KMQ GNP 0.01047 0.43985 5.43478
121 1NY5 ADP 0.006091 0.43007 5.51724
122 1PHK ATP 0.01426 0.42454 5.51724
123 1HXD BTN 0.009434 0.41706 5.51724
124 2CWH NDP 0.0215 0.40227 5.51724
125 1ZVX FIN 0.04215 0.40347 5.52147
126 2W2X GSP 0.01156 0.43068 5.64516
127 1ZC3 GNP 0.01369 0.42161 5.71429
128 1RE8 BD2 0.01294 0.43322 5.86207
129 3OIX FMN 0.0134 0.4218 5.86207
130 2QCS ANP 0.03128 0.41587 5.86207
131 3FHI ANP 0.01344 0.40576 5.86207
132 3GC0 AMP 0.03097 0.40494 5.86207
133 3UDZ ADP 0.04012 0.40218 5.86207
134 1SQL GUN 0.00007172 0.45538 6.16438
135 3KN5 ANP 0.001792 0.45093 6.2069
136 5LXC 7AA 0.004766 0.43676 6.2069
137 1VCO GLN 0.006744 0.41537 6.2069
138 5VLQ ANP 0.007723 0.40187 6.2069
139 1CBK ROI 0.001526 0.44895 6.25
140 4MZQ 1VU 0.0257 0.40235 6.25
141 3WYF GTP 0.01227 0.42508 6.39269
142 2QRD ATP 0.005514 0.44184 6.55172
143 5GZ9 ANP 0.01865 0.42498 6.55172
144 3ZZH NLG 0.009612 0.41805 6.55172
145 3DLS ADP 0.04167 0.40047 6.55172
146 1BKC INN 0.01939 0.40865 6.64062
147 1GWN GTP 0.0148 0.42896 6.82927
148 4ZTE 4RL 0.01293 0.4141 7.109
149 2D7C GTP 0.02089 0.41364 7.18563
150 2J4D FAD 0.02197 0.4063 7.24138
151 3AQV TAK 0.01309 0.40531 7.24638
152 2OFV 242 0.008634 0.43745 7.58123
153 4YLL 4E3 0.003656 0.44394 7.58621
154 4Y8D 49J 0.0003593 0.40864 7.58621
155 1UNH IXM 0.0006322 0.48927 7.69231
156 4DVR 0LY 0.001099 0.47714 7.93103
157 4K81 GTP 0.01209 0.42288 8.18713
158 1KQN NAD 0.02992 0.42068 8.24373
159 4LX0 BEF GDP 0.01197 0.42461 8.27586
160 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 0.007284 0.42361 8.27586
161 1ZN7 ADE 0.004512 0.42778 8.88889
162 1ZN7 PRP 0.006962 0.42778 8.88889
163 5BV3 M7G 0.007795 0.43471 8.96552
164 1FIQ FAD 0.03305 0.41381 9.13242
165 2DJH 3PD UM3 0.03306 0.41104 9.56522
166 2VN9 GVD 0.0004664 0.49373 9.65517
167 2WEL K88 0.001528 0.44034 9.65517
168 2YRX AMP 0.0105 0.40825 9.65517
169 2V7O DRN 0.003918 0.42632 10
170 3SUC ATP 0.02879 0.40268 10
171 3OFM 4B0 0.001607 0.46238 10.3448
172 3PE2 E1B 0.00859 0.45768 10.3448
173 1HFS L04 0.03466 0.41473 10.625
174 3O0G 3O0 0.002875 0.44761 10.7383
175 1NF3 GNP 0.01 0.43934 10.7692
176 2D37 FMN 0.0126 0.4246 11.3636
177 2D37 NAD 0.01326 0.4246 11.3636
178 1NBU PH2 0.000103 0.49997 11.7647
179 4WW7 AMP 0.02188 0.40261 13.369
180 4I94 ANP 0.00871 0.43181 13.7931
181 3NYQ MCA 0.01955 0.4155 13.7931
182 3NYQ AMP 0.02037 0.4155 13.7931
183 3A75 GLU 0.01293 0.40508 14.1379
184 3CT5 NAG NAG NAG 0.003711 0.40443 14.4654
185 1LO8 4CA 0.03992 0.41427 14.8936
186 2HK5 1BM 0.0005848 0.5051 15.1852
187 4PZ6 GMP 0.001124 0.46346 15.8621
188 4DC2 ADE 0.001301 0.44821 16.8966
189 3F4F UMP 0.004168 0.4124 17.3653
190 1UPT GTP 0.03756 0.40311 18.3333
191 3BU5 ATP 0.002549 0.46405 40
Pocket No.: 2; Query (leader) PDB : 3BP1; Ligand: GUN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3bp1.bio2) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3BP1; Ligand: GUN; Similar sites found: 88
This union binding pocket(no: 3) in the query (biounit: 3bp1.bio3) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3QXQ CE5 0.01513 0.40565 1.37931
2 3O7B SAH 0.006846 0.43502 1.63934
3 1Y13 BIO 0.0008391 0.40076 1.65746
4 1SNY NAP 0.01629 0.42983 1.87266
5 5GXU FAD 0.02445 0.42396 2.06897
6 4K33 ACP 0.01906 0.41724 2.06897
7 2X2M X2M 0.009554 0.41298 2.06897
8 5CX6 CDP 0.001616 0.40716 2.06897
9 5THZ SAH 0.02825 0.4009 2.06897
10 3DCM SAM 0.008631 0.4251 2.08333
11 2PX8 SAH 0.02616 0.40341 2.23048
12 1UKG MMA 0.005723 0.41959 2.38095
13 2PHX MAN MAN 0.009735 0.40973 2.38095
14 1CDO NAD 0.01218 0.42795 2.41379
15 2J07 FAD 0.04251 0.41465 2.41379
16 3BJC WAN 0.008019 0.40794 2.41379
17 3GRU AMP 0.02758 0.40476 2.41379
18 2PK3 A2R 0.03487 0.40231 2.41379
19 1A27 NAP 0.0402 0.4083 2.42215
20 4BUZ OCZ 0.01004 0.4261 2.43902
21 4BUZ NAD 0.008641 0.4261 2.43902
22 3U2U UDP 0.0393 0.40035 2.6616
23 2W62 BGC BGC BGC BGC BGC 0.0302 0.41685 2.75862
24 1PS9 FAD 0.03308 0.40556 2.75862
25 2HFP NSI 0.02475 0.4053 2.83688
26 2XOC ADP 0.0008206 0.41525 3.06513
27 2G86 UMP 0.01942 0.42426 3.10345
28 4CYI ATP 0.01584 0.4146 3.10345
29 2PT9 2MH 0.03136 0.41042 3.10345
30 2PT9 S4M 0.02178 0.41042 3.10345
31 4I42 1HA 0.0285 0.42314 3.15789
32 3O7J 2AL 0.009045 0.41117 3.1746
33 4C0R GDS 0.03109 0.40279 3.22581
34 2A0S BIO 0.01255 0.41636 3.33333
35 3ZRM ZRM 0.01571 0.41645 3.44828
36 3BEO UDP 0.0178 0.41282 3.44828
37 3F7Z 34O 0.01762 0.40944 3.44828
38 4CTA ATP 0.03205 0.40174 3.44828
39 2PD4 NAD 0.02058 0.43012 3.63636
40 2PD4 DCN 0.0271 0.42356 3.63636
41 3RIY NAD 0.009244 0.42442 3.663
42 2NYR SVR 0.0005016 0.53682 3.69004
43 1BC5 SAH 0.01141 0.42312 3.71747
44 1RSG FAD 0.02259 0.42839 3.7931
45 1SAZ ACP 0.02553 0.40413 3.7931
46 4INI AMP 0.01074 0.42777 3.84615
47 1NV8 SAM 0.04084 0.40265 3.87324
48 3LCV SAM 0.01622 0.42561 3.91459
49 5UKL SIX 0.003604 0.46038 4.13793
50 2QE0 NAP 0.02436 0.42033 4.13793
51 1GP6 QUE 0.02604 0.41062 4.13793
52 1GP6 SIN 0.02468 0.41062 4.13793
53 3OV6 MK0 0.0461 0.40223 4.13793
54 4EJN 0R4 0.01465 0.40548 4.48276
55 1FHX 4IP 0.01589 0.4 4.65116
56 3OII SAH 0.01119 0.42056 4.74308
57 1ZK4 NAP 0.0371 0.41347 4.78088
58 2OBD 2OB 0.03935 0.41107 4.82759
59 3FC4 EDO 0.04002 0.42202 5.17241
60 1JXZ BCA 0.03354 0.41289 5.20446
61 3PH4 AOS 0.01158 0.40227 5.32544
62 2CWH PYC 0.008711 0.4439 5.51724
63 4CNG SAH 0.00862 0.43765 5.88235
64 3V1U NAD 0.0483 0.40059 6.2069
65 1OIX GDP 0.0332 0.40314 6.28272
66 3M1I GTP 0.02074 0.4148 6.39269
67 2VSS ACO 0.02523 0.40082 6.88406
68 3GJX GTP 0.01806 0.41788 6.94444
69 4HAT GNP 0.02134 0.41456 6.94444
70 5UWT GNP 0.02309 0.41091 6.99301
71 3FRH SAH 0.02594 0.41083 7.50988
72 4Y2H SAH 0.04383 0.40793 7.58621
73 1W6U NAP 0.03868 0.4026 7.58621
74 2HQU DUP 0.0159 0.42035 7.92683
75 4KQW NAP 0.03486 0.41536 7.93103
76 5DX0 SFG 0.02366 0.4081 7.93103
77 5UIU 8CG 0.006141 0.44961 8.96552
78 1H82 GZZ 0.02734 0.42862 8.96552
79 1O5R FR9 0.01727 0.42503 8.96552
80 1WUR 8DG 0.0001261 0.52067 9.54545
81 5I2E 67D 0.005462 0.46942 10.0775
82 3OJF NDP 0.04622 0.40518 10.1167
83 1UZN NAP 0.02281 0.40866 10.5263
84 1P1C SAH 0.01491 0.41807 12.0603
85 2B9W FAD 0.03242 0.42518 12.069
86 4JNE ATP 0.02773 0.40238 12.7586
87 4JAL SAH 0.02162 0.40072 13.1737
88 4DQL FAD 0.03084 0.41526 14.8276
Pocket No.: 4; Query (leader) PDB : 3BP1; Ligand: GUN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3bp1.bio3) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3BP1; Ligand: GUN; 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: 3bp1.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3BP1; Ligand: GUN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3bp1.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3BP1; Ligand: GUN; 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: 3bp1.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3BP1; Ligand: GUN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3bp1.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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