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Receptor
PDB id Resolution Class Description Source Keywords
1ZNX 2.35 Å EC: 2.7.4.8 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS GUANYLATE KI COMPLEX WITH GMP MYCOBACTERIUM TUBERCULOSIS GUANYLATE KINASE GMP KINASE ATP:GMP-PHOSPHOTRANSFERASE TR
Ref.: UNIQUE GMP-BINDING SITE IN MYCOBACTERIUM TUBERCULOS GUANOSINE MONOPHOSPHATE KINASE PROTEINS V. 62 489 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5GP A:300;
Valid;
none;
submit data
363.221 C10 H14 N5 O8 P c1nc2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ZNY 2.3 Å EC: 2.7.4.8 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS GUANYLATE KI COMPLEX WITH GDP MYCOBACTERIUM TUBERCULOSIS GUANYLATE KINASE GMP KINASE ATP:GMP-PHOSPHOTRANSFERASE TR
Ref.: UNIQUE GMP-BINDING SITE IN MYCOBACTERIUM TUBERCULOS GUANOSINE MONOPHOSPHATE KINASE PROTEINS V. 62 489 2006
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1ZNY - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
2 1ZNX - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
3 1ZNZ - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1ZNY - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
2 1ZNX - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
3 1ZNZ - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1EX7 - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
2 1GKY - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
3 2F3R ic50 = 0.5 uM G5P C20 H29 N10 O23 P5 c1nc(c2c(n....
4 2AN9 - GMP C10 H13 N5 O5 c1nc2c(n1[....
5 1LVG - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
6 1ZNY - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
7 1ZNX - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
8 1ZNZ - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
9 4QRH Ki = 7 uM 0O2 C10 H18 N5 O20 P5 c1nc2c(n1[....
10 2J41 - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5GP; Similar ligands found: 159
No: Ligand ECFP6 Tc MDL keys Tc
1 G 1 1
2 5GP 1 1
3 GDP 0.828947 0.986486
4 GP3 0.815789 0.960526
5 GP2 0.805195 0.948052
6 GTP 0.797468 0.986486
7 GNH 0.794872 0.973333
8 G2P 0.777778 0.948052
9 GMV 0.775 0.960526
10 G1R 0.765432 0.973333
11 GCP 0.765432 0.960526
12 GAV 0.759036 0.948052
13 GSP 0.756098 0.935897
14 GNP 0.756098 0.960526
15 9GM 0.756098 0.960526
16 ALF 5GP 0.753086 0.9
17 GMP 0.732394 0.866667
18 GPG 0.724138 0.948052
19 G2R 0.712644 0.948052
20 ALF GDP 0.701149 0.9
21 GDP ALF 0.701149 0.9
22 GDP AF3 0.701149 0.9
23 GKE 0.692308 0.948052
24 Y9Z 0.692308 0.890244
25 GDC 0.692308 0.948052
26 GDD 0.692308 0.948052
27 YGP 0.681319 0.9125
28 G3A 0.677419 0.960526
29 G5P 0.670213 0.960526
30 GFB 0.666667 0.948052
31 GDR 0.666667 0.948052
32 GTG 0.666667 0.924051
33 6CK 0.659574 0.924051
34 3GP 0.65 0.959459
35 G G 0.648936 0.960526
36 GKD 0.645833 0.948052
37 JB2 0.645833 0.948052
38 GDX 0.639175 0.960526
39 GPD 0.639175 0.9125
40 GDP 7MG 0.635417 0.923077
41 G3D 0.617977 0.972973
42 U2G 0.617647 0.924051
43 2GP 0.609756 0.946667
44 IMP 0.609756 0.972603
45 JB3 0.607843 0.935897
46 CG2 0.605769 0.924051
47 G4P 0.604396 0.972973
48 DGP 0.60241 0.922078
49 DG 0.60241 0.922078
50 FEG 0.601942 0.890244
51 NGD 0.601942 0.948052
52 ZGP 0.596154 0.879518
53 0O2 0.595745 0.972973
54 2MD 0.584906 0.879518
55 G7M 0.583333 0.960526
56 CAG 0.583333 0.869048
57 G A A A 0.579439 0.935065
58 A G 0.579439 0.947368
59 U A G G 0.574074 0.947368
60 MGD 0.568807 0.879518
61 DBG 0.566372 0.935897
62 PGD 0.5625 0.9125
63 MD1 0.5625 0.879518
64 P2G 0.55814 0.894737
65 GCP G 0.556701 0.933333
66 FE9 0.553571 0.784946
67 P1G 0.545455 0.883117
68 GH3 0.542553 0.96
69 TPG 0.53913 0.829545
70 GPX 0.53125 0.933333
71 DGI 0.527473 0.910256
72 G1R G1R 0.525862 0.911392
73 G U 0.522936 0.911392
74 PGD O 0.521368 0.83908
75 DGT 0.521277 0.910256
76 G4M 0.520325 0.869048
77 AKW 0.513761 0.878049
78 G C 0.513514 0.911392
79 93A 0.511364 0.821429
80 IDP 0.505495 0.959459
81 MGQ 0.505155 0.948052
82 C2R 0.5 0.893333
83 A 0.5 0.905405
84 AMZ 0.5 0.905405
85 BGO 0.5 0.911392
86 AMP 0.5 0.905405
87 AIR 0.493671 0.890411
88 MGV 0.49 0.901235
89 SGP 0.488889 0.8375
90 NIA 0.488095 0.8375
91 GPC 0.474138 0.890244
92 G G G RPC 0.473684 0.886076
93 GGM 0.473684 0.888889
94 71V 0.47191 0.85
95 APC G U 0.470085 0.897436
96 R5I 0.46875 0.933333
97 R7I 0.46875 0.933333
98 MGP 0.46875 0.948052
99 35G 0.468085 0.945946
100 PCG 0.468085 0.945946
101 C2E 0.468085 0.933333
102 G1G 0.466102 0.9125
103 AAM 0.465909 0.905405
104 RMB 0.465909 0.813333
105 FAI 0.465909 0.905405
106 7RA 0.465909 0.918919
107 1RB 0.465116 0.824324
108 6G0 0.463918 0.948052
109 5GP 5GP 0.463158 0.894737
110 G G G C 0.462185 0.924051
111 RBZ 0.45977 0.815789
112 UCG 0.459016 0.923077
113 A G C C 0.458333 0.923077
114 DG DG 0.456311 0.876543
115 G U34 0.45614 0.9
116 IMO 0.449438 0.866667
117 A G U 0.446154 0.9
118 G C C C 0.443548 0.935897
119 IRN 0.443038 0.808219
120 PMO 0.43956 0.792208
121 7RP 0.438202 0.864865
122 GTA 0.436364 0.924051
123 JLN 0.433333 0.88
124 P2P 0.433333 0.842105
125 A G U U 0.42963 0.9
126 XMP 0.428571 0.907895
127 PGS 0.425532 0.804878
128 RVP 0.423529 0.84
129 G2Q 0.423077 0.948052
130 ADP 0.419355 0.906667
131 ABM 0.417582 0.857143
132 A2D 0.417582 0.881579
133 PRT 0.416667 0.945946
134 GUO 0.415842 0.932432
135 AT4 0.414894 0.871795
136 CA0 0.410526 0.883117
137 2SA 0.41 0.871795
138 1YD 0.409091 0.933333
139 4BW 0.409091 0.933333
140 A12 0.408602 0.871795
141 AP2 0.408602 0.871795
142 BA3 0.408602 0.881579
143 6C6 0.408163 0.825
144 25A 0.407767 0.906667
145 NOS 0.406977 0.813333
146 HEJ 0.40625 0.906667
147 ATP 0.40625 0.906667
148 AP5 0.404255 0.881579
149 B4P 0.404255 0.881579
150 ACQ 0.40404 0.883117
151 6IA 0.40404 0.785714
152 ANP 0.40404 0.883117
153 CGP 0.403361 0.878049
154 APC 0.402062 0.871795
155 3ZE 0.402062 0.871795
156 5FA 0.402062 0.906667
157 AQP 0.402062 0.906667
158 N6P 0.4 0.853333
159 AN2 0.4 0.894737
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ZNY; Ligand: GDP; Similar sites found with APoc: 206
This union binding pocket(no: 1) in the query (biounit: 1zny.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4IAW LIZ None
2 5NLD LBT None
3 4WN5 MVC None
4 2Z6D FMN None
5 5NCF 8T5 None
6 1QIN GIP None
7 5OX6 A1Z 0.966184
8 1VJY 460 0.966184
9 5D9G GLU ASN LEU TYR PHE GLN 0.966184
10 4IEN GDP 1.22699
11 3MTX PGT 1.3245
12 4WUJ FMN 1.36054
13 3MBG FAD 1.43885
14 5MW8 ATP 1.44928
15 3QXV MTX 1.5873
16 1OQC FAD 1.6
17 3O55 FAD 1.6
18 2WQ4 SFU 1.92308
19 4R6W PC 1.93237
20 3JU6 ANP 1.93237
21 2YAK OSV 1.93237
22 5YBL AKG 1.93237
23 5LJB RTL 2.22222
24 4YVN EBS 2.41546
25 1SDW IYT 2.41546
26 5LY1 PPI 2.41546
27 5BVE 4VG 2.41546
28 5MRH Q9Z 2.41546
29 5IVE 6E8 2.41546
30 5H9Y BGC BGC BGC BGC 2.41546
31 3QWI NAP 2.41546
32 1F5F DHT 2.43902
33 3CBC DBS 2.52525
34 3FW4 CAQ 2.80899
35 1KDK DHT 2.82486
36 3EM0 CHD 2.89855
37 4B2Z P5S 2.89855
38 3F8D FAD 2.89855
39 3WV6 GAL GLC 2.89855
40 3WV6 GAL BGC 2.89855
41 5VM6 9EG 2.91971
42 1VKF CIT 3.19149
43 4X3R 686 3.38164
44 1LSH PLD 3.38164
45 2WSA MYA 3.38164
46 2WSA 646 3.38164
47 2ORO 228 3.38164
48 1UNB AKG 3.38164
49 2Y6Q I7T 3.38164
50 2BPM 529 3.38164
51 4WOE ADP 3.38164
52 1D4D FAD 3.38164
53 4NOS ITU 3.38164
54 3OVR 5SP 3.38164
55 2AG4 OLA 3.65854
56 2AG4 LP3 3.65854
57 6GNO XDI 3.7037
58 4QYN RTL 3.7594
59 2YMZ LAT 3.84615
60 3G5D 1N1 3.86473
61 4P5Z Q7M 3.86473
62 2JLD AG1 3.86473
63 4K33 ACP 3.86473
64 1WUB OTP 3.93258
65 1WPV HIS 4.08163
66 1LO8 4CA 4.25532
67 6GG9 FMN 4.32099
68 2VDF OCT 4.34783
69 3LVW GSH 4.34783
70 5MW4 5JU 4.34783
71 3NV3 GAL NAG MAN 4.34783
72 2G30 ALA ALA PHE 4.34783
73 5KJW 53C 4.34783
74 6A63 LAT 4.34783
75 1MFI FHC 4.38596
76 1RYD GLC 4.39277
77 5AYT L6Y 4.40252
78 2FQO HYI 4.4586
79 4RYV ZEA 4.51613
80 3TCT 3MI 4.72441
81 4OYA 1VE 4.83092
82 5DQ8 FLF 4.83092
83 6ACS CIT 4.83092
84 1GA8 DEL 4.83092
85 1GA8 UPF 4.83092
86 4WNK 453 4.83092
87 3SAO NKN 5
88 4R3U 3HC 5.06329
89 4R3U 3KK 5.06329
90 6D6L FY4 5.29412
91 4P8K 38C 5.31401
92 4P8K FAD 5.31401
93 3AR5 TM1 5.31401
94 2GQS C2R 5.31401
95 1M15 ARG 5.31401
96 1M15 ADP 5.31401
97 5G5W R8C 5.31401
98 2AX9 BHM 5.31401
99 4G7A AZM 5.31401
100 3E9I XAH 5.31401
101 4B0T ADP 5.31401
102 4CQE CQE 5.31401
103 5J75 6GQ 5.31401
104 2OJW ADP 5.31401
105 5TZO 7V7 5.31915
106 3E85 BSU 5.6962
107 5TV6 PML 5.7971
108 3AYI FAD 5.7971
109 3AYI HCI 5.7971
110 4HWT 1B2 5.7971
111 4WHZ 3NL 5.7971
112 3G6K FAD 5.7971
113 3G6K POP 5.7971
114 3GD9 GLC BGC BGC BGC 5.7971
115 2YKL NLD 5.7971
116 2P1O NLA 5.7971
117 2P1O IHP 5.7971
118 5OCA 9QZ 5.7971
119 1Y7P RIP 5.8296
120 2GJ5 VD3 6.17284
121 4NG2 OHN 6.19469
122 1QD1 FON 6.28019
123 4K55 H6P 6.45161
124 4RF7 ARG 6.76329
125 5H2U 1N1 6.76329
126 2RHQ GAX 6.76329
127 4KBA 1QM 6.76329
128 3TEG DAH 6.76329
129 1KZN CBN 6.82927
130 3M3E GAL A2G NPO 6.8323
131 3K9W ADE 6.95187
132 3K9W 4PS 6.95187
133 5FM0 WAQ 7.24638
134 5C3R AKG 7.28863
135 5C3R HMU 7.28863
136 1OPB RET 7.46269
137 2X34 UQ8 7.73481
138 5GLT BGC GAL NAG GAL 7.74648
139 2X32 OTP 7.82123
140 5FPX GLY SER SER HIS HIS HIS HIS HIS 7.9646
141 5DG2 GAL GLC 8.14815
142 2ART LPA AMP 8.21256
143 6CDO ALA VAL GLY ILE GLY ALA VAL PHE 8.21256
144 6DW2 HD4 8.21256
145 5IXG OTP 8.28402
146 4R38 RBF 8.57143
147 1F9V ADP 8.69565
148 4DXJ IPE 8.69565
149 4DXJ 0M9 8.69565
150 2XXP DSL 8.69565
151 3KYG 5GP 5GP 8.69565
152 2RDE C2E 8.69565
153 3WUD GLC GAL 8.82353
154 5WL1 CUY 9.09091
155 5WL1 D3D 9.09091
156 1E1O LYS 9.66184
157 1WS5 MMA 9.77444
158 1TOQ AMG 9.77444
159 1UGW GAL 9.77444
160 4AKB GAL 9.77444
161 3TAY MN0 9.81595
162 4FFG LBS 10.1449
163 1SLT NDG GAL 10.4478
164 3A5Z KAA 10.628
165 3A5Y KAA 10.628
166 4COQ SAN 10.628
167 3FAL LO2 10.628
168 1FM9 9CR 10.628
169 2D6M LBT 10.6918
170 4TW7 37K 10.9375
171 3A7R LAQ 11.1111
172 5W10 CMP 11.1111
173 3VRY B43 11.1111
174 3KYF 5GP 5GP 11.1111
175 2HKA C3S 11.5385
176 6H39 FGY 11.5942
177 1REQ DCA 11.5942
178 4BG4 ADP 11.5942
179 4P6X HCY 11.5942
180 3TTZ 07N 11.6162
181 1VA6 P2S 12.0773
182 1VA6 ADP 12.0773
183 4MOB ADP 12.0773
184 1JJE BYS 12.0773
185 4P8O 883 12.2995
186 5FPE 3TR 12.5604
187 1KGI T4A 12.5984
188 5LRT ADP 13.0435
189 3GDN FAD 13.0435
190 2A5F NAD 13.4715
191 1RP0 AHZ 13.5266
192 4O9S 2RY 14.0097
193 2IV2 2MD 14.0097
194 3I8T LBT 14.0244
195 5EJL C2E 14.5161
196 4IPH 1FJ 14.6341
197 1TT8 PHB 15.2439
198 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 15.7895
199 1A78 TDG 16.4179
200 4CS4 ANP 16.9082
201 2Z3U CRR 17.3913
202 5XDT MB3 17.3913
203 3P7N FMN 17.8744
204 2E5A LAQ 22.2222
205 1JXM 5GP 23.1884
206 2RCU BUJ 23.6715
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