Receptor
PDB id Resolution Class Description Source Keywords
3BY9 1.7 Å EC: 2.7.13.3 CRYSTAL STRUCTURE OF THE V. CHOLERAE HISTIDINE KINASE DCTB SENSOR DOMAIN VIBRIO CHOLERAE HISTIDINE KINASE SENSOR DOMAIN PHOSPHOPROTEIN TRANSFERASETWO-COMPONENT REGULATORY SYSTEM
Ref.: CRYSTAL STRUCTURES OF C4-DICARBOXYLATE LIGAND COMPLEXES WITH SENSOR DOMAINS OF HISTIDINE KINASES DCUS AND DCTB. J.BIOL.CHEM. V. 283 30256 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1;
A:2;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
SIN A:287;
B:288;
Valid;
Valid;
none;
none;
submit data
116.072 C4 H6 O4 O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3BY9 1.7 Å EC: 2.7.13.3 CRYSTAL STRUCTURE OF THE V. CHOLERAE HISTIDINE KINASE DCTB SENSOR DOMAIN VIBRIO CHOLERAE HISTIDINE KINASE SENSOR DOMAIN PHOSPHOPROTEIN TRANSFERASETWO-COMPONENT REGULATORY SYSTEM
Ref.: CRYSTAL STRUCTURES OF C4-DICARBOXYLATE LIGAND COMPLEXES WITH SENSOR DOMAINS OF HISTIDINE KINASES DCUS AND DCTB. J.BIOL.CHEM. V. 283 30256 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3BY9 - SIN C4 H6 O4 O=C([O-])C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3BY9 - SIN C4 H6 O4 O=C([O-])C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 3BY9 - SIN C4 H6 O4 O=C([O-])C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SIN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 SIN 1 1
2 MLI 0.5 0.785714
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3BY9; Ligand: SIN; Similar sites found: 119
This union binding pocket(no: 1) in the query (biounit: 3by9.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3UIE ANP 0.005659 0.43312 None
2 5APK 76E 0.01414 0.42429 None
3 2AMT GPP 0.01682 0.42093 None
4 4M20 COA 0.0175 0.41932 None
5 4ZOM 4Q3 0.04051 0.40835 None
6 5AYV KPL 0.04382 0.41078 1.15385
7 3OID NDP 0.02615 0.41966 1.16279
8 2H6B 3C4 0.0229 0.41043 1.2
9 1DQS NAD 0.02506 0.42688 1.53846
10 4G1V FAD 0.005501 0.45183 1.92308
11 3QV1 NAD 0.02152 0.41274 1.92308
12 3EKK GS2 0.03889 0.40992 1.92308
13 2CSN CKI 0.02502 0.40973 1.92308
14 1J78 OLA 0.01413 0.40291 1.92308
15 4JB1 NAP 0.033 0.4283 2.30769
16 4JB1 FAD 0.03397 0.4283 2.30769
17 1N62 MCN 0.0234 0.42604 2.30769
18 1N62 FAD 0.04561 0.40886 2.30769
19 5G1N PAL 0.01707 0.40804 2.30769
20 4A59 AMP 0.03009 0.40417 2.30769
21 1TAD GDP 0.04283 0.40116 2.30769
22 1TAD ALF 0.04283 0.40116 2.30769
23 1LK7 DER 0.0055 0.43293 2.62009
24 1SM4 FAD 0.01487 0.4173 2.69231
25 1FND A2P 0.03592 0.41602 2.69231
26 1FND FAD 0.03592 0.41602 2.69231
27 4LZJ 22H 0.02652 0.40464 2.69231
28 1GAW FAD 0.02366 0.40419 2.69231
29 5XVK SAH 0.03627 0.40068 2.69231
30 1UJ2 C5P 0.01815 0.41866 2.77778
31 1UJ2 ADP 0.02183 0.41636 2.77778
32 4MUV PCG 0.01699 0.40524 2.8169
33 4U9U FAD 0.03479 0.4019 2.84698
34 3B9A NAG NAG NAG NAG NAG NAG 0.002455 0.47372 3.07692
35 5BVE 4VG 0.03826 0.42825 3.07692
36 1Q9I TEO 0.04337 0.42449 3.07692
37 4DQL FAD 0.01952 0.41736 3.07692
38 4DQL NAP 0.04439 0.4106 3.07692
39 4RGQ NDP 0.04127 0.40445 3.07692
40 4CCW VKC 0.01047 0.40408 3.07692
41 2H92 C5P 0.0167 0.40677 3.19635
42 2WHX ADP 0.002857 0.43367 3.46154
43 2JLR ANP 0.005427 0.43043 3.46154
44 2WOJ ADP ALF 0.02012 0.41757 3.46154
45 1P0F NAP 0.04657 0.40764 3.46154
46 3NTD FAD 0.04948 0.40429 3.46154
47 3B4Y F42 0.02951 0.40286 3.46154
48 1TLL FAD 0.03332 0.40137 3.46154
49 1NZY BCA 0.03323 0.40114 3.46154
50 3JQQ FAD 0.01401 0.44011 3.48101
51 2FXV 5GP 0.02033 0.41496 3.60825
52 1IWE IMP 0.008691 0.48141 3.84615
53 1J0D 5PA 0.004349 0.45558 3.84615
54 2BSA FAD 0.02715 0.43745 3.84615
55 2BSA NAP 0.02792 0.43745 3.84615
56 1RE8 BD2 0.02024 0.43426 3.84615
57 3KCC CMP 0.006681 0.4321 3.84615
58 5O4J 9KH 0.01815 0.42765 3.84615
59 5O4J SAH 0.01815 0.42765 3.84615
60 3ZL8 ADP 0.01234 0.42397 3.84615
61 5O4J PJL 0.02222 0.42172 3.84615
62 3S7D SAH 0.01314 0.40983 3.84615
63 4RZB NFQ 0.01002 0.40947 3.84615
64 5DEX 5E0 0.02596 0.40689 3.84615
65 1Q3Q ANP 0.03523 0.40384 3.84615
66 4X7G 3Y8 0.03186 0.41057 3.98406
67 4QM7 GTP 0.005109 0.43009 4.09357
68 4HUT ATP 0.02029 0.42057 4.18848
69 4FWE FAD 0.04421 0.41227 4.23077
70 1UOU CMU 0.01374 0.40711 4.23077
71 4MO4 ACP 0.04709 0.41094 4.58221
72 4WZA ADP 0.02402 0.44065 4.61538
73 3ZQ6 ADP ALF 0.009312 0.43728 4.61538
74 4WZA ACP 0.04524 0.42333 4.61538
75 4CJX NAP 0.02857 0.40793 4.61538
76 5O0X FAD 0.01889 0.40287 4.61538
77 1VEM GLC GLC 0.04563 0.40107 5
78 5T2U NAP 0.04715 0.40642 5.24194
79 3VMF GTP 0.03922 0.40328 5.38462
80 1M7G ADP 0.01872 0.42494 5.6872
81 2EIX FAD 0.0226 0.41939 5.76132
82 4ZCW 4NG 0.01822 0.40741 5.76923
83 3OZV FAD 0.006361 0.46072 6.15385
84 3OZV ECN 0.009137 0.45995 6.15385
85 5GXU FAD 0.0402 0.40263 6.15385
86 1H65 GDP 0.01771 0.4127 6.53846
87 3FV1 DYH 0.02159 0.41969 6.64062
88 2OG2 MLI 0.002939 0.45429 6.92308
89 3B9Q MLI 0.006056 0.43315 6.92308
90 2BLE 5GP 0.02476 0.41427 6.92308
91 2VAT COA 0.02191 0.4048 6.92308
92 2VOH CIT 0.009796 0.40951 7.00637
93 5L3S GNP 0.02953 0.40589 7.30769
94 1QS0 TDP 0.02301 0.40365 7.69231
95 5FPE 3TR 0.02281 0.40093 8.07692
96 5DXV NAP 0.01308 0.42316 8.33333
97 5LTJ ADP 0.003541 0.44347 8.46154
98 1RRC ADP 0.002603 0.43594 8.46154
99 3WXL ADP 0.009887 0.4109 8.46154
100 3R5Y F42 0.008752 0.43867 8.84354
101 1OTH PAO 0.01274 0.42249 8.84615
102 5H5J FAD 0.03009 0.40636 9.27835
103 3SJ7 NDP 0.03566 0.40492 9.92064
104 2WK2 SN5 SN5 0.002335 0.49156 10
105 2WK2 SN5 SN5 NGT 0.002335 0.49156 10
106 3A4M ADP 0.01511 0.40072 10.3846
107 5CMK GLU 0.0239 0.41307 10.8108
108 3N29 GOL 0.008128 0.41508 11.5385
109 1P9B HDA 0.000776 0.44649 11.9231
110 5GJC ATP 0.007455 0.41791 11.9231
111 4DV8 0LX 0.03893 0.41263 11.9231
112 1QM5 GLC GLC GLC PO4 SGC GLC 0.03228 0.41615 12.3077
113 4WQM FAD 0.007016 0.44213 13.0769
114 2AWN ADP 0.01267 0.41117 13.8462
115 3WXM GTP 0.03129 0.4073 15
116 3IIJ ADP 0.01027 0.41556 16.1111
117 4OOP DUP 0.01279 0.42517 18.0723
118 1M2O GNP 0.04115 0.40343 18.4615
119 2XAU ADP 0.004818 0.43924 21.5385
Pocket No.: 2; Query (leader) PDB : 3BY9; Ligand: SIN; Similar sites found: 58
This union binding pocket(no: 2) in the query (biounit: 3by9.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4CNK FAD 0.03695 0.41562 1.15385
2 2I0G I0G 0.0286 0.42998 1.55642
3 4XQC 13D 0.03208 0.42517 1.92308
4 3CGD NAD 0.01204 0.46776 2.30769
5 3CGD COA 0.01204 0.46776 2.30769
6 3CGD FAD 0.01204 0.46776 2.30769
7 1QH5 GSH 0.003373 0.43227 2.30769
8 2PTZ PAH 0.01365 0.41248 2.30769
9 3WLE NAD 0.0453 0.40833 2.30769
10 4B0T ADP 0.03018 0.40425 2.30769
11 4CSS CWX 0.0168 0.4174 2.45399
12 1QFY FAD 0.01831 0.43202 2.69231
13 1QFY NAP 0.01831 0.43202 2.69231
14 1Q6O LG6 0.006678 0.42677 2.77778
15 1O44 852 0.04945 0.40789 2.77778
16 2OFW ADX 0.024 0.42464 2.88462
17 2CFD R4A 0.03441 0.42837 3.07692
18 4GA6 AMP 0.007741 0.42685 3.07692
19 3IID APR 0.03353 0.40588 3.31754
20 2D8L UCD 0.01109 0.4162 3.46154
21 2E5A LAQ 0.03565 0.40491 3.46154
22 5AVF TAU 0.003713 0.41102 3.50195
23 1FIQ SAL 0.03438 0.41184 3.65297
24 1FIQ MTE 0.03344 0.41032 3.65297
25 5FI3 NAP 0.01515 0.42862 3.84615
26 3BOF HCS 0.003349 0.42752 3.84615
27 1EZ0 NAP 0.02042 0.42378 3.84615
28 1Q8A HCS 0.003972 0.42374 3.84615
29 1B7H LYS NLE LYS 0.04042 0.40875 3.84615
30 2X4Z X4Z 0.04786 0.40449 3.84615
31 3CTL S6P 0.025 0.40398 3.8961
32 4KQW NAP 0.04075 0.40902 4.23077
33 3N0S ACO 0.02173 0.42717 5
34 4MP8 NAD 0.02937 0.42097 5
35 4M3P HCS 0.0133 0.41769 5
36 4HBM 0Y7 0.02172 0.40067 5
37 5VW2 NAP 0.01997 0.43516 5.76923
38 5VW2 FDA 0.01997 0.43516 5.76923
39 1OJ7 NZQ 0.03051 0.41739 5.76923
40 5JKG 6LF 0.04228 0.41013 5.76923
41 1F06 NDP 0.04268 0.40795 5.76923
42 1F06 2NP 0.04268 0.40795 5.76923
43 1WVG APR 0.01242 0.42783 6.15385
44 5E4R NAP 0.03376 0.40815 6.15385
45 3H86 AP5 0.03802 0.40738 6.25
46 3W2E FAD 0.0487 0.41178 6.53846
47 3W2E NAD 0.0487 0.41178 6.53846
48 2VF7 ADP 0.01428 0.40742 6.53846
49 4XDZ NDP 0.02911 0.40786 6.99708
50 1MEX RAC 0.0042 0.43129 7.90698
51 1OS1 ATP 0.03994 0.40406 8.07692
52 1Z3C SA8 0.04422 0.40279 9.61539
53 4BQS K2Q 0.03496 0.41245 10.2273
54 4CVN ADP 0.00816 0.40061 13.6126
55 4LNU GTP 0.03983 0.40254 15.3846
56 1FHX 4IP 0.01068 0.40658 16.2791
57 2V3V MGD 0.03194 0.43835 16.5385
58 1LN1 DLP 0.04924 0.40256 18.6916
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