Receptor
PDB id Resolution Class Description Source Keywords
4CSC 1.9 Å EC: 4.1.3.7 STRUCTURE OF TERNARY COMPLEXES OF CITRATE SYNTHASE WITH D-AN MALATE: MECHANISTIC IMPLICATIONS GALLUS GALLUS OXO-ACID-LYASE
Ref.: 1.9-A STRUCTURES OF TERNARY COMPLEXES OF CITRATE SY WITH D- AND L-MALATE: MECHANISTIC IMPLICATIONS. BIOCHEMISTRY V. 30 6024 1991
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACO A:700;
Valid;
none;
submit data
809.571 C23 H38 N7 O17 P3 S CC(=O...
MLT A:702;
Valid;
none;
submit data
134.087 C4 H6 O5 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1CSI 1.7 Å EC: 4.1.3.7 A VERY SHORT HYDROGEN BOND PROVIDES ONLY MODERATE STABILIZATION OF AN ENZYME: INHIBITOR COMPLEX OF CITRATE S YNTHASE GALLUS GALLUS LYASE(OXO-ACID)
Ref.: A VERY SHORT HYDROGEN BOND PROVIDES ONLY MODERATE STABILIZATION OF AN ENZYME-INHIBITOR COMPLEX OF CITRATE SYNTHASE. BIOCHEMISTRY V. 33 7753 1994
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1CSS Ki = 0.8 uM FCX C23 H37 F N7 O18 P3 CC(C)(CO[P....
2 1CSR Ki = 42 nM FAM C23 H38 F N8 O17 P3 CC(C)(CO[P....
3 1CSH Ki = 28 nM AMX C23 H39 N8 O17 P3 CC(C)(CO[P....
4 2CSC - MLT C4 H6 O5 C([C@H](C(....
5 6CSC - COF C24 H37 F3 N7 O17 P3 S CC(C)(CO[P....
6 1CSI Ki = 1.6 nM CMX C23 H38 N7 O18 P3 CC(C)(CO[P....
7 3CSC - LMR C4 H6 O5 C([C@@H](C....
8 2CTS - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
9 5CTS - OAA C4 H3 O5 C(C(=O)C(=....
10 4CSC - MLT C4 H6 O5 C([C@H](C(....
11 1CSC - LMR C4 H6 O5 C([C@@H](C....
12 1AL6 - OAA C4 H3 O5 C(C(=O)C(=....
13 6CTS - CIC C27 H44 N7 O21 P3 S CC(C)(CO[P....
14 1AMZ - MLT C4 H6 O5 C([C@H](C(....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1CSS Ki = 0.8 uM FCX C23 H37 F N7 O18 P3 CC(C)(CO[P....
2 1CSR Ki = 42 nM FAM C23 H38 F N8 O17 P3 CC(C)(CO[P....
3 1CSH Ki = 28 nM AMX C23 H39 N8 O17 P3 CC(C)(CO[P....
4 2CSC - MLT C4 H6 O5 C([C@H](C(....
5 6CSC - COF C24 H37 F3 N7 O17 P3 S CC(C)(CO[P....
6 1CSI Ki = 1.6 nM CMX C23 H38 N7 O18 P3 CC(C)(CO[P....
7 3CSC - LMR C4 H6 O5 C([C@@H](C....
8 2CTS - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
9 5CTS - OAA C4 H3 O5 C(C(=O)C(=....
10 4CSC - MLT C4 H6 O5 C([C@H](C(....
11 1CSC - LMR C4 H6 O5 C([C@@H](C....
12 1AL6 - OAA C4 H3 O5 C(C(=O)C(=....
13 6CTS - CIC C27 H44 N7 O21 P3 S CC(C)(CO[P....
14 1AMZ - MLT C4 H6 O5 C([C@H](C(....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1CSS Ki = 0.8 uM FCX C23 H37 F N7 O18 P3 CC(C)(CO[P....
2 1CSR Ki = 42 nM FAM C23 H38 F N8 O17 P3 CC(C)(CO[P....
3 1CSH Ki = 28 nM AMX C23 H39 N8 O17 P3 CC(C)(CO[P....
4 2CSC - MLT C4 H6 O5 C([C@H](C(....
5 6CSC - COF C24 H37 F3 N7 O17 P3 S CC(C)(CO[P....
6 1CSI Ki = 1.6 nM CMX C23 H38 N7 O18 P3 CC(C)(CO[P....
7 3CSC - LMR C4 H6 O5 C([C@@H](C....
8 2CTS - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
9 5CTS - OAA C4 H3 O5 C(C(=O)C(=....
10 4CSC - MLT C4 H6 O5 C([C@H](C(....
11 1CSC - LMR C4 H6 O5 C([C@@H](C....
12 1AL6 - OAA C4 H3 O5 C(C(=O)C(=....
13 6CTS - CIC C27 H44 N7 O21 P3 S CC(C)(CO[P....
14 1AMZ - MLT C4 H6 O5 C([C@H](C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACO; Similar ligands found: 170
No: Ligand ECFP6 Tc MDL keys Tc
1 ACO 1 1
2 3KK 0.9 0.988636
3 COS 0.898305 0.944444
4 CAO 0.898305 0.934066
5 2MC 0.893443 0.945652
6 OXK 0.892562 0.966292
7 MC4 0.887097 0.935484
8 1VU 0.885246 0.977528
9 CO6 0.885246 0.988636
10 CAA 0.879032 0.977273
11 SOP 0.877049 0.966292
12 IVC 0.870968 0.977273
13 1HE 0.870968 0.966667
14 MLC 0.870968 0.966292
15 BCO 0.870968 0.966292
16 3HC 0.870968 0.977273
17 FYN 0.868852 0.965909
18 COO 0.864 0.966292
19 MCA 0.864 0.977528
20 COK 0.861789 0.944444
21 0T1 0.857143 0.94382
22 SCA 0.857143 0.966292
23 COA 0.857143 0.965909
24 DCA 0.855932 0.94382
25 CMC 0.854839 0.944444
26 30N 0.85124 0.885417
27 HGG 0.850394 0.966292
28 IRC 0.850394 0.977273
29 BYC 0.850394 0.966292
30 COW 0.850394 0.955556
31 1GZ 0.850394 0.955556
32 BCA 0.84375 0.955556
33 FAQ 0.84375 0.966292
34 2CP 0.84252 0.955556
35 A1S 0.84127 0.966292
36 ETB 0.840336 0.932584
37 GRA 0.837209 0.966292
38 HXC 0.837209 0.988764
39 AMX 0.836066 0.954545
40 TGC 0.830769 0.955556
41 SCO 0.829268 0.94382
42 CMX 0.829268 0.94382
43 1CZ 0.824427 0.955556
44 CO8 0.824427 0.988764
45 2NE 0.824427 0.945055
46 FAM 0.822581 0.923077
47 FCX 0.822581 0.913043
48 2KQ 0.821705 0.988764
49 COF 0.821705 0.923913
50 3CP 0.821705 0.944444
51 UCC 0.818182 0.988764
52 ST9 0.818182 0.988764
53 DCC 0.818182 0.988764
54 MFK 0.818182 0.988764
55 5F9 0.818182 0.988764
56 MYA 0.818182 0.988764
57 HAX 0.816 0.923077
58 4CA 0.815385 0.934066
59 WCA 0.80597 0.945055
60 CS8 0.80597 0.977778
61 SCD 0.804688 0.94382
62 CA6 0.80315 0.896907
63 MCD 0.80315 0.966292
64 4KX 0.8 0.934783
65 HDC 0.8 0.988764
66 CIC 0.796992 0.944444
67 NMX 0.796875 0.875
68 MRS 0.794118 0.988764
69 MRR 0.794118 0.988764
70 4CO 0.791045 0.934066
71 0FQ 0.791045 0.944444
72 CAJ 0.790698 0.944444
73 YNC 0.788321 0.955556
74 DAK 0.788321 0.934783
75 01A 0.785185 0.904255
76 0ET 0.785185 0.966667
77 8Z2 0.782609 0.977778
78 HFQ 0.781022 0.923913
79 1CV 0.779412 0.966292
80 YE1 0.778626 0.933333
81 NHM 0.773723 0.966667
82 NHW 0.773723 0.966667
83 UOQ 0.773723 0.966667
84 CA8 0.766917 0.877551
85 1HA 0.760563 0.945055
86 NHQ 0.746479 0.955056
87 S0N 0.744526 0.923077
88 CCQ 0.744526 0.945652
89 01K 0.743056 0.966292
90 COT 0.737931 0.944444
91 CA3 0.727891 0.944444
92 UCA 0.721854 0.988764
93 CO7 0.713235 0.966292
94 CA5 0.703947 0.904255
95 93P 0.699346 0.934066
96 COD 0.692913 0.954545
97 93M 0.666667 0.934066
98 4BN 0.656627 0.946237
99 5TW 0.656627 0.946237
100 OXT 0.634731 0.946237
101 HMG 0.62585 0.933333
102 PLM COA 0.61745 0.955556
103 COA MYR 0.61745 0.955556
104 COA PLM 0.61745 0.955556
105 JBT 0.609195 0.926316
106 BSJ 0.594118 0.913979
107 PAP 0.577586 0.784091
108 PPS 0.53719 0.729167
109 191 0.532895 0.877551
110 RFC 0.53125 0.966667
111 SFC 0.53125 0.966667
112 A3P 0.525862 0.772727
113 ACE SER ASP ALY THR NH2 COA 0.505435 0.923077
114 0WD 0.503497 0.763441
115 PTJ 0.462687 0.842697
116 3AM 0.461538 0.761364
117 3OD 0.451852 0.797753
118 A22 0.450382 0.786517
119 PUA 0.447368 0.793478
120 A2D 0.446281 0.775281
121 PAJ 0.443609 0.853933
122 ATR 0.440945 0.772727
123 AGS 0.440945 0.8
124 SAP 0.440945 0.8
125 OAD 0.437037 0.797753
126 ADP 0.435484 0.795455
127 A2R 0.431818 0.786517
128 BA3 0.427419 0.775281
129 NA7 0.426471 0.829545
130 ATP 0.425197 0.795455
131 AP5 0.424 0.775281
132 B4P 0.424 0.775281
133 ADQ 0.422222 0.777778
134 5FA 0.421875 0.795455
135 AR6 0.421875 0.775281
136 APR 0.421875 0.775281
137 AQP 0.421875 0.795455
138 2A5 0.421875 0.818182
139 48N 0.42069 0.802198
140 AN2 0.420635 0.786517
141 FYA 0.42029 0.786517
142 M33 0.417323 0.786517
143 SRP 0.413534 0.808989
144 ANP 0.412214 0.777778
145 YLB 0.412162 0.877778
146 FA5 0.411348 0.788889
147 YLP 0.410959 0.877778
148 ME8 0.410072 0.835165
149 APU 0.409396 0.76087
150 5AL 0.409091 0.786517
151 7D3 0.408 0.766667
152 NJP 0.407895 0.78022
153 AD9 0.407692 0.777778
154 25L 0.407143 0.786517
155 7D4 0.40625 0.766667
156 CA0 0.40625 0.777778
157 ATF 0.406015 0.769231
158 A A A 0.405797 0.786517
159 A2P 0.404762 0.761364
160 8QN 0.404412 0.786517
161 LAQ 0.40411 0.815217
162 NDP 0.403974 0.763441
163 ACP 0.403101 0.797753
164 ACQ 0.401515 0.797753
165 YAP 0.401408 0.78022
166 ATP A A A 0.401408 0.744444
167 1ZZ 0.4 0.855556
168 PAX 0.4 0.768421
169 TXA 0.4 0.788889
170 NB8 0.4 0.782609
Ligand no: 2; Ligand: MLT; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 DMR 1 1
2 LMR 1 1
3 MLT 1 1
4 DGY 0.52381 0.818182
5 3HG 0.52381 0.761905
6 3HR 0.5 0.666667
7 3HL 0.5 0.666667
8 TRC 0.478261 0.666667
9 2HG 0.461538 0.809524
10 S2G 0.461538 0.809524
11 2RH 0.458333 0.652174
12 ICT 0.444444 0.904762
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1CSI; Ligand: CMX; Similar sites found: 186
This union binding pocket(no: 1) in the query (biounit: 1csi.bio1) has 76 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.02027 0.45526 None
2 3RF4 FUN 0.002341 0.45493 None
3 2Y6P CTP 0.004052 0.43413 1.28205
4 3I8P 840 0.008405 0.40876 1.40515
5 1F1V DHY 0.009835 0.4221 1.54799
6 2Q28 ADP 0.00194 0.4218 1.6092
7 4C6F NCD 0.01622 0.40844 1.78117
8 4C6F DOR 0.01622 0.40844 1.78117
9 3TFC PEP 0.003223 0.44867 1.81818
10 3QV9 QV7 0.003869 0.45069 1.83908
11 4CCO OGA 0.01001 0.42642 1.83908
12 3TKA SAM 0.0007834 0.43214 2.01729
13 1Y42 TYR 0.01009 0.42628 2.04082
14 3UEC ALA ARG TPO LYS 0.005682 0.45501 2.05479
15 3O2K QRP 0.0212 0.40345 2.06897
16 2WK1 SAH 0.001701 0.4202 2.12766
17 1MZV AMP 0.01963 0.40489 2.12766
18 4E28 9MZ 0.009622 0.43768 2.15385
19 4E28 0MZ 0.01336 0.42557 2.15385
20 1XIU REA 0.01127 0.40033 2.17391
21 4P4T GDP 0.007858 0.40293 2.22222
22 4DYO SD4 0.003464 0.44197 2.29885
23 1T10 F6P 0.006202 0.44114 2.29885
24 1XX4 BAM 0.02089 0.41416 2.29885
25 2C2A ADP 0.009992 0.40234 2.32558
26 3SHR CMP 0.01724 0.40731 2.34114
27 3I0O SMI 0.01176 0.42817 2.35988
28 2Q1W NAD 0.0006687 0.40195 2.4024
29 3BHO B4P 0.0417 0.42926 2.40385
30 2R5T ANP 0.003102 0.41094 2.41287
31 2Y7G AAE 0.008624 0.40832 2.48227
32 2ZJF BSU 0.005031 0.43013 2.48619
33 2Z9C FMN 0.002674 0.41673 2.5
34 3NOJ PYR 0.03112 0.40614 2.52101
35 1GJW GLC 0.001539 0.48326 2.52874
36 3KO8 NAD 0.0003082 0.41152 2.5641
37 4M51 BEZ 0.001707 0.48889 2.57611
38 3ZPG 5GP 0.001312 0.50372 2.6178
39 4OB6 S2T 0.009807 0.40612 2.6393
40 1Z44 NPO 0.006545 0.48414 2.66272
41 2Q1A 2KT 0.009582 0.43777 2.73038
42 2F2U M77 0.01042 0.41666 2.73632
43 1XVA SAM 0.004371 0.40897 2.73973
44 2JFV FLC 0.003433 0.45924 2.74914
45 3GX0 GDS 0.001867 0.4224 2.7907
46 2Z9V PXM 0.01072 0.42507 2.80612
47 1EYE PMM 0.007282 0.41903 2.85714
48 4M4Q 21A 0.003415 0.40006 2.90456
49 1NYT NAP 0.002548 0.40128 2.95203
50 4RJK PYR 0.007406 0.45596 2.98851
51 2NVK NAP 0.009108 0.42829 2.98851
52 4WVH ASP HIS ASP ALA HIS ALA 0.0009215 0.46713 3.00188
53 1TFZ 869 0.005747 0.40464 3.06604
54 4IMG NGF 0.006521 0.40265 3.07167
55 3P7I P7I 0.008656 0.42928 3.11526
56 4PTZ FMN 0.005168 0.40973 3.14136
57 4IXW IXW 0.005337 0.43375 3.14961
58 4PPU TYR 0.02926 0.40525 3.23741
59 3CXQ GLP 0.01507 0.42313 3.26087
60 3DG6 MUC 0.005808 0.41897 3.26975
61 3F81 STT 0.003968 0.47792 3.27869
62 1ULE GLA GAL NAG 0.02447 0.429 3.33333
63 1H65 GDP 0.004303 0.40589 3.33333
64 3NFZ 3NF 0.007613 0.41823 3.36391
65 1Y75 NAG 0.007693 0.42678 3.38983
66 3P3N AKG 0.02227 0.42004 3.4384
67 2WA4 069 0.01701 0.40372 3.4384
68 2Q8H TF4 0.007579 0.46281 3.4398
69 4RPM HXC 0.03577 0.44064 3.44828
70 1SG4 CO8 0.0006453 0.41729 3.46154
71 1G8S MET 0.005037 0.45123 3.47826
72 2PVQ GSH 0.00607 0.41063 3.48259
73 3MAG 3MA 0.03391 0.43437 3.58306
74 3MD0 GDP 0.008651 0.42454 3.66197
75 1E5F PLP 0.01347 0.40069 3.71287
76 2EB5 OXL 0.001533 0.47608 3.74532
77 2ZWS PLM 0.000824 0.53682 3.90805
78 2D2I NAP 0.002879 0.40251 3.94737
79 4Q0A 4OA 0.0001314 0.4691 3.97351
80 2JBH 5GP 0.006534 0.42989 4
81 2NCD ADP 0.003481 0.45283 4.04762
82 2FR6 CTN 0.004679 0.41134 4.10959
83 2IZ1 ATR 0.004832 0.4521 4.13793
84 1RZM PEP 0.008097 0.4306 4.14201
85 1RZM E4P 0.02506 0.42276 4.14201
86 1PEA ACM 0.007652 0.45523 4.15584
87 4L1F COS 0.003377 0.40323 4.17755
88 3D2Y AH0 ALA FGA LYS 0.0008835 0.4383 4.21456
89 1CKM GTP 0.006928 0.40169 4.24242
90 3LTW HLZ 0.003847 0.45687 4.28571
91 4B9E FAH 0.007355 0.44942 4.31894
92 1WDA BAG 0.005086 0.43467 4.36782
93 1O0S NAI 0.00271 0.40647 4.36782
94 1C1L GAL BGC 0.01664 0.4317 4.37956
95 1QDS PGA 0.006126 0.42649 4.38247
96 3B1J NAD 0.0006394 0.40818 4.42478
97 3FW3 GLC 0.01236 0.41454 4.51128
98 3A1I UNU 0.0008168 0.4637 4.5977
99 1B4P GPS 0.001486 0.4299 4.60829
100 2A2X NA9 0.002936 0.41888 4.6332
101 4JWX 1N4 0.007799 0.43133 4.64286
102 1BTN I3P 0.04135 0.435 4.71698
103 1V6A TRE 0.005889 0.44219 4.81928
104 2BH9 NAP 0.01342 0.40076 4.82759
105 3BY8 MLT 0.0005729 0.5046 4.92958
106 4K30 NLG 0.004132 0.4438 5
107 3I51 45C 0.008649 0.41593 5.18518
108 3PLN U5P 0.01848 0.41435 5.18868
109 2WMO GTP 0.003805 0.42637 5.26316
110 2E1A MSE 0.02151 0.40713 5.33333
111 3OCZ SRA 0.004636 0.4151 5.34351
112 4M5P 23W 0.006496 0.45891 5.40541
113 4M5P MLA 0.01317 0.45758 5.40541
114 4F8L GAL 0.01618 0.46104 5.51724
115 1H0C AOA 0.02842 0.42001 5.61225
116 1QZZ SAM 0.003664 0.42703 5.61497
117 1I0Z OXM 0.01778 0.44285 5.70571
118 1I0Z NAI 0.0003507 0.41592 5.70571
119 1VE3 SAM 0.001754 0.42339 5.72687
120 1Y9Q MED 0.01033 0.43619 5.72917
121 3S9K CIT 0.001122 0.54871 5.9322
122 1UF5 CDT 0.00262 0.44219 5.94059
123 2ZJ5 ADP 0.002397 0.46037 5.97701
124 4KCT FDP 0.001871 0.44344 5.97701
125 4KCT PYR 0.004451 0.4372 5.97701
126 5DRN 5CT 0.02626 0.43707 6.01852
127 4COQ SAN 0.02342 0.41898 6.07287
128 2GJN FMN 0.002462 0.40176 6.09756
129 1Q11 TYE 0.00717 0.43298 6.1828
130 3QDY A2G GAL 0.002031 0.48499 6.29371
131 3QDT A2G GAL 0.002427 0.481 6.29371
132 3QDY CBS 0.04113 0.41189 6.29371
133 2IYG FMN 0.0149 0.40612 6.45161
134 3QXG TLA 0.005331 0.40583 6.58436
135 4Q3S X7A 0.001519 0.41333 6.75325
136 3JQ3 ADP 0.01667 0.40793 6.8306
137 1YOA FMN 0.03049 0.44477 6.91824
138 1YOA FAD 0.000538 0.43401 6.91824
139 2V5E SCR 0.0002189 0.55716 7
140 1QO0 BMD 0.01482 0.42862 7.14286
141 3CF6 SP1 0.005997 0.41452 7.35632
142 1FW1 GSH 0.00006606 0.49715 7.40741
143 2WCI GSH 0.01669 0.42105 7.40741
144 3DER ALA LYS 0.001455 0.4226 7.53623
145 1ZZ7 S0H 0.005342 0.43876 7.57576
146 4J7H TLO 0.003308 0.40995 7.58621
147 2ORV 4TA 0.001734 0.40981 7.69231
148 1SQ5 PAU 0.01445 0.4192 8.11688
149 1SQ5 ADP 0.007854 0.41767 8.11688
150 2PP3 LGT 0.01434 0.40312 8.29146
151 4P53 NAI 0.0002918 0.42478 8.33333
152 1EJE FMN 0.009244 0.4003 8.33333
153 1ZJ6 G3D 0.003768 0.43088 8.96552
154 4LHM AZZ 0.0243 0.41339 8.96552
155 2OFE NAG 0.01047 0.43592 9.15493
156 2Y7P SAL 0.03787 0.40012 9.17431
157 1M5B BN1 0.0004012 0.40595 9.5057
158 3GJB AKG 0.002801 0.44601 9.71787
159 1W7J ADP BEF 0.001331 0.43581 9.93377
160 1GU3 BGC BGC BGC BGC BGC 0.01012 0.42622 10.0671
161 1OYB FMN 0.003057 0.40469 10.25
162 1T0S BML 0.01805 0.43589 10.4651
163 4L7I SAM 0.006246 0.41015 11.3022
164 2YCD GTB 0.001491 0.44752 11.3043
165 1O9U ADZ 0.0005325 0.52471 11.4286
166 2FH5 GTP 0.001581 0.42503 11.8919
167 4OHB 5HM 0.004363 0.41994 12.1053
168 2Q37 3AL 0.001114 0.47586 12.1547
169 1ECM TSA 0.003871 0.43986 12.844
170 2C5S AMP 0.01093 0.42009 13.8015
171 2QCX PF1 0.009664 0.43215 14.4487
172 1TUV VK3 0.00693 0.46491 14.9123
173 3F8C HT1 0.03181 0.40788 15.0794
174 2O66 FLC 0.001942 0.46462 15.5556
175 1F3L SAH 0.002081 0.41365 15.5763
176 2WGC SIA GAL BGC 0.01789 0.45847 15.7895
177 2XDQ MGX 0.01661 0.44445 16.3218
178 1WGC SIA GAL BGC 0.003088 0.4929 16.3743
179 1SS4 GSH 0.0004408 0.5592 17.6471
180 3KJQ B94 0.02023 0.40059 17.6829
181 3GTD MLI 0.005425 0.44385 17.7011
182 2FYU FDN 0.00565 0.40828 17.7419
183 1QD0 RR6 0.001576 0.44653 20.3125
184 1N9L FMN 0.0004181 0.4504 26.6055
185 4F4S EFO 0.006135 0.43604 28.9474
186 1A59 COA 0.000000000002361 0.50183 44.4444
Pocket No.: 2; Query (leader) PDB : 1CSI; Ligand: OAA; Similar sites found: 200
This union binding pocket(no: 2) in the query (biounit: 1csi.bio1) has 76 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.02027 0.45526 None
2 3RF4 FUN 0.002341 0.45493 None
3 2Y6P CTP 0.004052 0.43413 1.28205
4 3I8P 840 0.008405 0.40876 1.40515
5 1F1V DHY 0.009835 0.4221 1.54799
6 2Q28 ADP 0.00194 0.4218 1.6092
7 4C6F DOR 0.01622 0.40844 1.78117
8 4C6F NCD 0.01622 0.40844 1.78117
9 3TFC PEP 0.003223 0.44867 1.81818
10 3QV9 QV7 0.003869 0.45069 1.83908
11 4CCO OGA 0.01001 0.42642 1.83908
12 3TKA SAM 0.0007834 0.43214 2.01729
13 1Y42 TYR 0.01009 0.42628 2.04082
14 3UEC ALA ARG TPO LYS 0.005682 0.45501 2.05479
15 3O2K QRP 0.0212 0.40345 2.06897
16 2WK1 SAH 0.001701 0.4202 2.12766
17 1MZV AMP 0.01963 0.40489 2.12766
18 4E28 9MZ 0.009622 0.43768 2.15385
19 4E28 0MZ 0.01336 0.42557 2.15385
20 1XIU REA 0.01127 0.40033 2.17391
21 4P4T GDP 0.007858 0.40293 2.22222
22 4DYO SD4 0.003464 0.44197 2.29885
23 1T10 F6P 0.006202 0.44114 2.29885
24 1XX4 BAM 0.02089 0.41416 2.29885
25 2XSB GDL 0.0364 0.41137 2.29885
26 2C2A ADP 0.009992 0.40234 2.32558
27 3SHR CMP 0.01724 0.40731 2.34114
28 1F28 UMP 0.03261 0.40345 2.3569
29 3I0O SMI 0.01176 0.42817 2.35988
30 2Q1W NAD 0.0006687 0.40195 2.4024
31 3BHO B4P 0.0417 0.42926 2.40385
32 2R5T ANP 0.003102 0.41094 2.41287
33 2Y7G AAE 0.008624 0.40832 2.48227
34 2ZJF BSU 0.005031 0.43013 2.48619
35 2Z9C FMN 0.002674 0.41673 2.5
36 3NOJ PYR 0.01109 0.43928 2.52101
37 1GJW GLC 0.001539 0.48326 2.52874
38 3KO8 NAD 0.0003082 0.41152 2.5641
39 4M51 BEZ 0.001707 0.48889 2.57611
40 3ZPG 5GP 0.001312 0.50372 2.6178
41 4OB6 S2T 0.009807 0.40612 2.6393
42 1Z44 NPO 0.006545 0.48414 2.66272
43 2Q1A 2KT 0.009582 0.43777 2.73038
44 2F2U M77 0.01042 0.41666 2.73632
45 1XVA SAM 0.004371 0.40897 2.73973
46 2JFV FLC 0.003433 0.45924 2.74914
47 1P7T PYR 0.04383 0.41546 2.75862
48 3GX0 GDS 0.001867 0.4224 2.7907
49 2Z9V PXM 0.01072 0.42507 2.80612
50 1EYE PMM 0.007282 0.41903 2.85714
51 4M4Q 21A 0.003415 0.40006 2.90456
52 1NYT NAP 0.002548 0.40128 2.95203
53 4RJK PYR 0.007406 0.45596 2.98851
54 2NVK NAP 0.009108 0.42829 2.98851
55 4WVH ASP HIS ASP ALA HIS ALA 0.0009215 0.46713 3.00188
56 1TFZ 869 0.005747 0.40464 3.06604
57 4IMG NGF 0.006521 0.40265 3.07167
58 3P7I P7I 0.008656 0.42928 3.11526
59 4PTZ FMN 0.005168 0.40973 3.14136
60 4IXW IXW 0.005337 0.43375 3.14961
61 4PPU TYR 0.02926 0.40525 3.23741
62 3CXQ GLP 0.01507 0.42313 3.26087
63 3DG6 MUC 0.005808 0.41897 3.26975
64 3F81 STT 0.003968 0.47792 3.27869
65 1ULE GLA GAL NAG 0.02447 0.429 3.33333
66 1H65 GDP 0.004303 0.40589 3.33333
67 3NFZ 3NF 0.007613 0.41823 3.36391
68 1Y75 NAG 0.007693 0.42678 3.38983
69 3P3N AKG 0.02227 0.42004 3.4384
70 2WA4 069 0.01701 0.40372 3.4384
71 2Q8H TF4 0.007579 0.46281 3.4398
72 4RPM HXC 0.03577 0.44064 3.44828
73 1SG4 CO8 0.0006453 0.41729 3.46154
74 1G8S MET 0.005037 0.45123 3.47826
75 2PVQ GSH 0.00607 0.41063 3.48259
76 1Q8S MAN MMA 0.02972 0.42363 3.57143
77 1Q8Q MAN MMA 0.03587 0.41895 3.57143
78 3MAG 3MA 0.03391 0.43437 3.58306
79 2ZX2 RAM 0.04294 0.4152 3.58974
80 3MD0 GDP 0.008651 0.42454 3.66197
81 4AFK FLC 0.02421 0.41769 3.67816
82 3A3B RBF 0.02671 0.41863 3.68421
83 1E5F PLP 0.01347 0.40069 3.71287
84 2EB5 OXL 0.001533 0.47608 3.74532
85 2ZWS PLM 0.000824 0.53682 3.90805
86 2D2I NAP 0.002879 0.40251 3.94737
87 4Q0A 4OA 0.0001314 0.4691 3.97351
88 2JBH 5GP 0.006534 0.42989 4
89 2NCD ADP 0.003481 0.45283 4.04762
90 3EXS 5RP 0.03561 0.40822 4.0724
91 2FR6 CTN 0.004679 0.41134 4.10959
92 2IZ1 ATR 0.004832 0.4521 4.13793
93 1RZM PEP 0.008097 0.4306 4.14201
94 1RZM E4P 0.02506 0.42276 4.14201
95 1PEA ACM 0.007652 0.45523 4.15584
96 4L1F COS 0.003377 0.40323 4.17755
97 3D2Y AH0 ALA FGA LYS 0.0008835 0.4383 4.21456
98 1CKM GTP 0.006928 0.40169 4.24242
99 3LTW HLZ 0.003847 0.45687 4.28571
100 4B9E FAH 0.007355 0.44942 4.31894
101 3UDG TMP 0.02505 0.40169 4.31894
102 1WDA BAG 0.005086 0.43467 4.36782
103 1O0S NAI 0.00271 0.40647 4.36782
104 1C1L GAL BGC 0.01664 0.4317 4.37956
105 1QDS PGA 0.006126 0.42649 4.38247
106 3B1J NAD 0.0006394 0.40818 4.42478
107 3FW3 GLC 0.01236 0.41454 4.51128
108 3G2Y GF4 0.02384 0.41214 4.56274
109 3A1I UNU 0.0008168 0.4637 4.5977
110 1B4P GPS 0.001486 0.4299 4.60829
111 2A2X NA9 0.002936 0.41888 4.6332
112 4JWX 1N4 0.007799 0.43133 4.64286
113 1BTN I3P 0.04135 0.435 4.71698
114 1V6A TRE 0.005889 0.44219 4.81928
115 2BH9 NAP 0.01342 0.40076 4.82759
116 3BY8 MLT 0.0005729 0.5046 4.92958
117 4K30 NLG 0.004132 0.4438 5
118 3I51 45C 0.008649 0.41593 5.18518
119 3PLN U5P 0.01848 0.41435 5.18868
120 2WMO GTP 0.003805 0.42637 5.26316
121 2E1A MSE 0.02151 0.40713 5.33333
122 3OCZ SRA 0.004636 0.4151 5.34351
123 4M5P 23W 0.006496 0.45891 5.40541
124 4M5P MLA 0.01317 0.45758 5.40541
125 4F8L GAL 0.01618 0.46104 5.51724
126 1H0C AOA 0.02842 0.42001 5.61225
127 1QZZ SAM 0.003664 0.42703 5.61497
128 1I0Z OXM 0.01778 0.44285 5.70571
129 1I0Z NAI 0.0003507 0.41592 5.70571
130 1VE3 SAM 0.001754 0.42339 5.72687
131 1Y9Q MED 0.01033 0.43619 5.72917
132 3S9K CIT 0.001122 0.54871 5.9322
133 1UF5 CDT 0.04856 0.40108 5.94059
134 2ZJ5 ADP 0.002397 0.46037 5.97701
135 4KCT FDP 0.001871 0.44344 5.97701
136 4KCT PYR 0.004451 0.4372 5.97701
137 5DRN 5CT 0.02626 0.43707 6.01852
138 4COQ SAN 0.02342 0.41898 6.07287
139 2GJN FMN 0.002462 0.40176 6.09756
140 1Q11 TYE 0.00717 0.43298 6.1828
141 3QDY A2G GAL 0.002031 0.48499 6.29371
142 3QDT A2G GAL 0.002427 0.481 6.29371
143 3QDY CBS 0.04113 0.41189 6.29371
144 2IYG FMN 0.0149 0.40612 6.45161
145 3QXG TLA 0.005331 0.40583 6.58436
146 4Q3S X7A 0.001519 0.41333 6.75325
147 3JQ3 ADP 0.01667 0.40793 6.8306
148 1YOA FMN 0.03049 0.44477 6.91824
149 1YOA FAD 0.000538 0.43401 6.91824
150 2V5E SCR 0.0002189 0.55716 7
151 1QO0 BMD 0.01482 0.42862 7.14286
152 3CF6 SP1 0.005997 0.41452 7.35632
153 1FW1 GSH 0.00006606 0.49715 7.40741
154 2WCI GSH 0.01669 0.42105 7.40741
155 3DER ALA LYS 0.001455 0.4226 7.53623
156 1ZZ7 S0H 0.005342 0.43876 7.57576
157 4J7H TLO 0.003308 0.40995 7.58621
158 2ORV 4TA 0.001734 0.40981 7.69231
159 1SQ5 PAU 0.01445 0.4192 8.11688
160 1SQ5 ADP 0.007854 0.41767 8.11688
161 2PP3 LGT 0.01434 0.40312 8.29146
162 4P53 NAI 0.0002918 0.42478 8.33333
163 1EJE FMN 0.009244 0.4003 8.33333
164 1ZJ6 G3D 0.003768 0.43088 8.96552
165 4LHM AZZ 0.0243 0.41339 8.96552
166 2OFE NAG 0.01047 0.43592 9.15493
167 2Y7P SAL 0.03787 0.40012 9.17431
168 1M5B BN1 0.0004012 0.40595 9.5057
169 3GJB AKG 0.002801 0.44601 9.71787
170 1W7J ADP BEF 0.001331 0.43581 9.93377
171 1GU3 BGC BGC BGC BGC BGC 0.01012 0.42622 10.0671
172 1OYB FMN 0.003057 0.40469 10.25
173 1T0S BML 0.01805 0.43589 10.4651
174 1TDU DUR 0.04297 0.40747 10.9434
175 4L7I SAM 0.006246 0.41015 11.3022
176 2YCD GTB 0.001491 0.44752 11.3043
177 1AIQ UMP 0.01187 0.43324 11.3636
178 2FH5 GTP 0.001581 0.42503 11.8919
179 4OHB 5HM 0.004363 0.41994 12.1053
180 2Q37 3AL 0.001114 0.47586 12.1547
181 1ECM TSA 0.003871 0.43986 12.844
182 2C5S AMP 0.01093 0.42009 13.8015
183 2QCX PF1 0.009664 0.43215 14.4487
184 1TUV VK3 0.00693 0.46491 14.9123
185 3F8C HT1 0.03181 0.40788 15.0794
186 2O66 FLC 0.001942 0.46462 15.5556
187 1F3L SAH 0.002081 0.41365 15.5763
188 2WGC SIA GAL BGC 0.01789 0.45847 15.7895
189 2XDQ MGX 0.01661 0.44445 16.3218
190 1WGC SIA GAL BGC 0.003088 0.4929 16.3743
191 1SS4 GSH 0.0004408 0.5592 17.6471
192 3KJQ B94 0.02023 0.40059 17.6829
193 3GTD MLI 0.005425 0.44385 17.7011
194 2FYU FDN 0.00565 0.40828 17.7419
195 4CQK PIO 0.03592 0.41773 19.1489
196 1QD0 RR6 0.001576 0.44653 20.3125
197 1N9L FMN 0.0004181 0.4504 26.6055
198 4F4S EFO 0.006135 0.43604 28.9474
199 2H12 OAA 0.00000002622 0.79501 42.2989
200 1A59 COA 0.000000006181 0.48089 44.4444
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