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Receptor
PDB id Resolution Class Description Source Keywords
4G6I 1.78 Å EC: 2.5.1.9 CRYSTALLOGRAPHIC STRUCTURE OF TRIMERIC RIBOFLAVIN SYNTHASE F BRUCELLA ABORTUS IN COMPLEX WITH ROSEOFLAVIN BRUCELLA ABORTUS TRANSFERASE BETA BARREL ALPHA + BETA PROTEIN RIBOFLAVIN BIOSYNTHESIS
Ref.: CRYSTALLOGRAPHIC AND KINETIC STUDY OF RIBOFLAVIN SY FROM BRUCELLA ABORTUS, A CHEMOTHERAPEUTIC TARGET WI ENHANCED INTRINSIC FLEXIBILITY. ACTA CRYSTALLOGR.,SECT.D V. 70 1419 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
RS3 C:301;
B:301;
A:301;
A:302;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
405.405 C18 H23 N5 O6 Cc1cc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4G6I 1.78 Å EC: 2.5.1.9 CRYSTALLOGRAPHIC STRUCTURE OF TRIMERIC RIBOFLAVIN SYNTHASE F BRUCELLA ABORTUS IN COMPLEX WITH ROSEOFLAVIN BRUCELLA ABORTUS TRANSFERASE BETA BARREL ALPHA + BETA PROTEIN RIBOFLAVIN BIOSYNTHESIS
Ref.: CRYSTALLOGRAPHIC AND KINETIC STUDY OF RIBOFLAVIN SY FROM BRUCELLA ABORTUS, A CHEMOTHERAPEUTIC TARGET WI ENHANCED INTRINSIC FLEXIBILITY. ACTA CRYSTALLOGR.,SECT.D V. 70 1419 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4GQN - INI C9 H14 N4 O8 C([C@@H]([....
2 4G6I - RS3 C18 H23 N5 O6 Cc1cc2c(cc....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4GQN - INI C9 H14 N4 O8 C([C@@H]([....
2 4G6I - RS3 C18 H23 N5 O6 Cc1cc2c(cc....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1KZL - CRM C14 H18 N4 O9 C(CC(=O)O)....
2 4GQN - INI C9 H14 N4 O8 C([C@@H]([....
3 4G6I - RS3 C18 H23 N5 O6 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: RS3; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 RS3 1 1
2 RBF 0.74026 0.942029
3 FMN 0.571429 0.831169
4 DLZ 0.506173 0.837838
5 1VY 0.488095 0.824324
6 RFL 0.485075 0.809524
7 RLP 0.425532 0.789474
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4G6I; Ligand: RS3; Similar sites found with APoc: 175
This union binding pocket(no: 1) in the query (biounit: 4g6i.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2ED4 FAD None
2 2D37 NAD None
3 2D37 FMN None
4 4Z2S NDG None
5 4Z2S NAG None
6 5MT9 SRO None
7 3JQQ FAD 1.26582
8 3JQQ A2P 1.26582
9 5YRJ BGC GLC 1.40845
10 3OZV FAD 1.42857
11 3OZV ECN 1.42857
12 4DDY DN6 1.42857
13 3T64 DU3 1.65746
14 5OJ7 AR6 1.90476
15 2BFR ADP 2.08333
16 5OGX FAD 2.38095
17 2RC5 FAD 2.38095
18 4XJ2 FMN 2.38095
19 1SM4 FAD 2.38095
20 1QFY FAD 2.38095
21 1QFY NAP 2.38095
22 3CRZ FAD 2.38095
23 3CRZ NAP 2.38095
24 5GK9 ACO 2.38095
25 3VO1 FAD 2.38095
26 5H4S RAM 2.38095
27 5DRB 5FJ 2.38095
28 4KXQ APR 2.38095
29 3MHP FAD 2.38095
30 3R5Z F42 2.75862
31 3TW1 AHN 2.85714
32 4NRT 2NG 2.85714
33 3P2E SAH 2.85714
34 4MSG 2C6 2.85714
35 2I7C AAT 2.85714
36 6HOY TSN 2.85714
37 6HOY AR6 2.85714
38 2WET TRP 2.85714
39 5W7K SAH 2.85714
40 2WTX UDP 2.85714
41 2WTX VDO 2.85714
42 1GQ2 NAP 2.88288
43 4F07 FAD 3.15789
44 3K87 FAD 3.24324
45 4N14 WR7 3.33333
46 2BSA FAD 3.33333
47 2BSA NAP 3.33333
48 5Y6Q FAD 3.33333
49 3W2E NAD 3.33333
50 3W2E FAD 3.33333
51 6CI9 NAP 3.33333
52 2XNJ NAP 3.33333
53 5Y6Q MCN 3.33333
54 2XNJ FAD 3.33333
55 4RF7 ARG 3.33333
56 5JGL SAM 3.33333
57 1NME 159 3.42466
58 1I0S NAP 3.5503
59 1I0S FMN 3.5503
60 3BNK FMN 3.57143
61 4G1V FAD 3.80952
62 6GAS FAD 3.80952
63 3LZW FAD 3.80952
64 3LZW NAP 3.80952
65 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 3.80952
66 5AO7 NAG 3.80952
67 4BUZ OAD 3.80952
68 4BUZ NAD 3.80952
69 4BUZ OCZ 3.80952
70 1P0F NAP 3.80952
71 1GAW FAD 3.80952
72 6EQS BV8 3.80952
73 3RIY NAD 3.80952
74 4BUY F37 3.80952
75 1USF NAP 3.93258
76 1USF FMN 3.93258
77 3KP6 SAL 3.97351
78 2DQA NAG NAG NAG 4.03226
79 5O3N 4LU 4.28571
80 5GXU FAD 4.28571
81 3AB1 FAD 4.28571
82 2VNI FAD 4.28571
83 2VNI A2P 4.28571
84 2Q2V NAD 4.28571
85 4B4D FAD 4.58015
86 3ZOD HQE 4.7619
87 3ZOD FMN 4.7619
88 5O0X FAD 4.7619
89 1PVC ILE SER GLU VAL 4.7619
90 1KRH FAD 4.7619
91 2PIA FMN 4.7619
92 6EKZ SNP 4.7619
93 6BE0 COA 4.7619
94 6F7L FAD 4.7619
95 5HI5 63Q 4.7619
96 5KVS NAP 4.7619
97 4NTO 1PW 4.83092
98 4DQL NAP 5.2381
99 4DQL FAD 5.2381
100 4Z87 5GP 5.2381
101 4V36 LYN 5.2381
102 1YOA FAD 5.66038
103 6GEH FAD 5.71429
104 5FA6 NAP 5.71429
105 5FA6 FAD 5.71429
106 5FA6 FMN 5.71429
107 3FJO FAD 5.71429
108 3QFS FAD 5.71429
109 4MZU TDR 5.71429
110 3QFS NAP 5.71429
111 4URL XAM 5.71429
112 2FAV APR 6.11111
113 4U9U FAD 6.19048
114 5JCA FAD 6.19048
115 5J7X FAD 6.19048
116 3ZG6 APR 6.19048
117 3GBR PRP 6.19048
118 1FFU CDP 6.19048
119 2OFE NAG 6.33803
120 3R96 AMP 6.38298
121 3R96 ACO 6.38298
122 4WQM FAD 6.66667
123 1DDG FAD 6.66667
124 5O2N FLC 6.66667
125 5SWB NAG BMA MAN MAN MAN MAN 6.66667
126 1F20 FAD 7.14286
127 1TLL FAD 7.14286
128 3R5W F42 7.14286
129 3HQ9 OXL 7.61905
130 1QX4 FAD 8.0292
131 1FND A2P 8.09524
132 1FND FAD 8.09524
133 2UUU FAD 8.09524
134 1RV0 DAN 8.125
135 4YHB FAD 8.57143
136 6BJO DUY 8.8
137 4M0R 644 9.04762
138 3R5Y F42 9.52381
139 3W6C NAG NAG 9.52381
140 4YRY NAD 10
141 4YRY FAD 10
142 5VW2 NAP 10
143 5VW2 FDA 10
144 2QTZ FAD 10
145 2QTZ NAP 10
146 1T3Q MCN 10.7143
147 2MBR FAD 10.9524
148 2MBR EPU 10.9524
149 4BKS X6C 11.3402
150 4XDA RIB 11.4286
151 1JV1 UD1 11.9048
152 3KRU FMN 11.9048
153 3CB0 FMN 12.7168
154 4CFP NAG AMU NAG AMV 12.8571
155 1EP2 FAD 13.3333
156 4BH1 SIA GAL NAG 13.3333
157 3WFD AXO 13.6986
158 1FLM FMN 14.7541
159 1A8P FAD 14.7619
160 2VWA PTY 14.8515
161 3E3U NVC 15.736
162 4DS0 A2G GAL NAG FUC 16.5644
163 3CLH NAD 16.6667
164 5UBG PRT 16.6667
165 1RZ0 FAD 16.7702
166 1RZ1 FAD 16.7702
167 1EWY FAD 17.3469
168 3HRD FAD 20
169 5H5J FAD 21.6495
170 2QQC AG2 22.6415
171 2QQD AG2 22.6415
172 1N13 AG2 23.0769
173 5WS9 AMP 27.619
174 3A3B RBF 49.4737
175 3A3B FMN 49.4737
Pocket No.: 2; Query (leader) PDB : 4G6I; Ligand: RS3; Similar sites found with APoc: 23
This union binding pocket(no: 2) in the query (biounit: 4g6i.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 3K0T BGC None
2 3GD8 GOL 2.38095
3 6CS8 F9Y 2.85714
4 4NYT PC 3.33333
5 1VBO MAN MAN MAN 3.3557
6 3B6O TMP 3.80952
7 1NE7 AGP 3.80952
8 5V3Y 5V8 4.28571
9 3JQG AX6 5.20833
10 3BMQ AX5 5.20833
11 3BMO AX4 5.20833
12 4CM9 YGL 5.20833
13 3JQB DX6 5.20833
14 1T0S BML 5.71429
15 2H5Z CTO 5.7377
16 3ZUY TCH 7.14286
17 5IKR ID8 10.9524
18 4B9K TG0 11.3402
19 5CX6 CDP 13.8095
20 3BPX SAL 15.5405
21 1XVB BBX 15.7143
22 5U83 ZN8 19.0476
23 5Z84 CHD 20.339
Pocket No.: 3; Query (leader) PDB : 4G6I; Ligand: RS3; Similar sites found with APoc: 66
This union binding pocket(no: 3) in the query (biounit: 4g6i.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1JQ9 PHE LEU SER TYR LYS None
2 3FV1 DYH None
3 1RDL MMA None
4 1B4P GPS 1.42857
5 3IWJ NAD 2.38095
6 6BA2 7KM 2.38095
7 1RC0 KT5 2.39234
8 5H4J FKM 2.43902
9 2E2R 2OH 2.85714
10 5I34 IMP 2.85714
11 4I9B NAD 2.85714
12 2WC1 FMN 3.2967
13 2EIX FAD 3.33333
14 5EK3 5PK 3.33333
15 3KH5 AMP 3.33333
16 3KH5 ADP 3.33333
17 3VC3 C6P 3.33333
18 3UEC ALA ARG TPO LYS 3.42466
19 5W7B MYR 3.5461
20 2V3V MGD 3.80952
21 2GQT FAD 3.80952
22 2CKM AA7 3.80952
23 4AUT FAD 3.80952
24 2WBV SIA 4.2328
25 3HY8 PLP 4.28571
26 3HY8 FMN 4.28571
27 6GIU L69 4.28571
28 3LN0 52B 4.28571
29 1RJW ETF 4.28571
30 2CND FAD 4.28571
31 4MP8 NAD 4.7619
32 4MP8 MLI 4.7619
33 1JGT CMA 4.7619
34 1JGT APC 4.7619
35 3SAO DBH 5
36 3VVY ET 5.15464
37 4YBN FAD 5.2381
38 4X5S AZM 5.71429
39 4P8K FAD 6.19048
40 4P8K 38C 6.19048
41 4ZAC 4LU 6.19048
42 4G7A AZM 6.19048
43 5U5G NAP 6.19048
44 4CPB GAL CN8 6.61157
45 1RZM E4P 6.66667
46 4KQR VPP 6.66667
47 1TLL FMN 7.14286
48 1G79 FMN 8.09524
49 1G79 PLP 8.09524
50 4TR9 38D 8.40108
51 2GZ3 NAP 8.57143
52 6CHP F0Y 8.69565
53 6FSG FMN 8.84354
54 4V3I ASP LEU THR ARG PRO 9.52381
55 4ZA8 FZZ 10.4762
56 4ZA8 F5C 10.4762
57 4ZA8 4LU 10.4762
58 5AB7 MLC 10.4762
59 4QVB F42 10.8844
60 4X7R NTO 11.4286
61 1I36 NAP 12.8571
62 2JDC CAO 16.4384
63 5YLY FAD 19.0476
64 6BTQ E8S 19.0476
65 5ZCO CHD 20.339
66 1U9L ASN ARG PRO ILE LEU SER LEU 27.1429
Pocket No.: 4; Query (leader) PDB : 4G6I; Ligand: RS3; Similar sites found with APoc: 110
This union binding pocket(no: 4) in the query (biounit: 4g6i.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 5E6O TRP GLU GLU LEU None
2 5KHD C2E None
3 4WG0 CHD None
4 2BYC FMN None
5 4PEG 5GP 1.42857
6 3BM1 FMN 1.63934
7 5L9O GOP 1.90476
8 3PN1 IVH 1.90476
9 1X0P FAD 2.0979
10 4NZ6 DLY 2.38095
11 1N0U SO1 2.38095
12 2JKY 5GP 2.38095
13 6GG9 FMN 2.46914
14 4HNN LYS 2.85714
15 3QH2 3NM 2.85714
16 2Z4T C5P 2.85714
17 2VL8 UDP 2.85714
18 1O5O U5P 2.85714
19 4J24 EST 2.85714
20 6EYT UDP 2.85714
21 4J26 EST 2.85714
22 5ENZ UDP 3.33333
23 5D85 P1T 3.33333
24 4KCF FMN 3.33333
25 5J1J ANP 3.33333
26 2GK6 ADP 3.33333
27 3BF1 PAU 3.33333
28 1TD2 PXL 3.33333
29 2GZM DGL 3.33333
30 5N53 8NB 3.58974
31 2AOU CQA 3.80952
32 3PB9 1BN 3.80952
33 6CFC BLG 3.80952
34 1NE7 16G 3.80952
35 4KBA 1QM 3.80952
36 1PNF NDG NAG 3.80952
37 4P83 U5P 3.84615
38 1V8B ADN 4.28571
39 5A3Y VAL LYS 4.28571
40 5TED SKM 4.28571
41 1JG3 VAL TYR PRO IAS HIS ALA 4.28571
42 5VKM GAL SIA 4.28571
43 1RRM APR 4.28571
44 3TUR DGL 4.52962
45 3TUR 6CL 4.52962
46 4K7O EKZ 4.7619
47 1V9A SAH 4.7619
48 2IMP LAC 4.7619
49 4CM4 4NR 5.20833
50 3JQ9 AX1 5.20833
51 5JDC 6JP 5.20833
52 3JQ8 DX3 5.20833
53 4CM8 IZ9 5.20833
54 5JCJ 6JM 5.20833
55 5X7Q GLC GLC 5.2381
56 2Z9I GLY ALA THR VAL 5.2381
57 4MOB ADP 5.2381
58 1EIX BMQ 5.2381
59 1GSA ADP 5.2381
60 4JX1 CAM 5.30973
61 4P86 5GP 5.46448
62 2WD7 VGD 5.59701
63 2RIF AMP 5.67376
64 1Y79 LYS TRP 5.71429
65 4TYT S3C 5.71429
66 1UCD U5P 5.78947
67 1S9D AFB 6.09756
68 1J09 ATP 6.19048
69 4TVD BGC 6.19048
70 5WGQ EST 6.19048
71 5DX3 EST 6.19048
72 4XZ3 ACP 6.25
73 2OFD NGA 6.33803
74 2PYU IMP 6.66667
75 1M2W MTL 6.66667
76 1JT1 MCO 6.66667
77 5O2N NAG NAG NDG NAG 6.66667
78 3RET PYR 6.93069
79 3RET SAL 6.93069
80 2VPN 4CS 7.14286
81 4AIG FLX 7.46269
82 1OBD AMP 7.61905
83 4B1X LAB 7.61905
84 5X2N ALA 8
85 3B6C SDN 8.09524
86 4XWT U5P 8.09524
87 4JGP PYR 9.04762
88 5TZ6 7OD 9.04762
89 4AMV F6R 9.52381
90 3NFD COA 9.80392
91 5Y5Q DUT 10.3448
92 1CZA GLC 10.4762
93 1H0A I3P 10.7595
94 5YEE LAB 11.0294
95 5ZZB LAB 11.0294
96 3AFH GSU 11.4286
97 5WXU FLC 11.9048
98 1N6B DMZ 11.9048
99 1ZPD CIT 12.381
100 4FHT DHB 12.7389
101 4YDX TCE 13.4328
102 4OWK NGA 13.7681
103 3QPB R1P 13.8095
104 5ZZO FLC 13.9303
105 3SI2 PBD 14.7619
106 4UTW RFW 15.7143
107 3DRW AMP 15.7143
108 4MA7 P2Z 21.9298
109 3QX9 ATP 22.4638
110 1MT1 AG2 23.0769
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