Receptor
PDB id Resolution Class Description Source Keywords
2OKK 2.3 Å EC: 4.1.1.15 THE X-RAY CRYSTAL STRUCTURE OF THE 65KDA ISOFORM OF GLUTAMIC DECARBOXYLASE (GAD65) HOMO SAPIENS PLP-DEPENDENT DECARBOXYLASE LYASE
Ref.: GABA PRODUCTION BY GLUTAMIC ACID DECARBOXYLASE IS R BY A DYNAMIC CATALYTIC LOOP. NAT.STRUCT.MOL.BIOL. V. 14 280 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ABU A:585;
A:586;
Valid;
Valid;
none;
none;
submit data
103.12 C4 H9 N O2 C(CC(...
GOL A:587;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2OKK 2.3 Å EC: 4.1.1.15 THE X-RAY CRYSTAL STRUCTURE OF THE 65KDA ISOFORM OF GLUTAMIC DECARBOXYLASE (GAD65) HOMO SAPIENS PLP-DEPENDENT DECARBOXYLASE LYASE
Ref.: GABA PRODUCTION BY GLUTAMIC ACID DECARBOXYLASE IS R BY A DYNAMIC CATALYTIC LOOP. NAT.STRUCT.MOL.BIOL. V. 14 280 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2OKK - ABU C4 H9 N O2 C(CC(=O)O)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2OKK - ABU C4 H9 N O2 C(CC(=O)O)....
2 3VP6 - HLD C7 H4 O6 C1=C(OC(=C....
3 2OKJ - ABU PLZ n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2OKK - ABU C4 H9 N O2 C(CC(=O)O)....
2 3VP6 - HLD C7 H4 O6 C1=C(OC(=C....
3 2OKJ - ABU PLZ n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ABU; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 ABU 1 1
2 BAL 0.631579 0.833333
3 ACA 0.625 0.916667
4 011 0.6 0.88
5 8AC 0.576923 0.88
6 GLY 0.473684 0.708333
7 SHO 0.44 0.64
8 7C3 0.428571 0.814815
9 DAV 0.423077 0.916667
10 UN1 0.4 0.678571
11 11C 0.4 0.678571
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2OKK; Ligand: ABU; Similar sites found: 134
This union binding pocket(no: 1) in the query (biounit: 2okk.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ZWS PLM 0.004607 0.43604 0.804829
2 2ZJ3 G6P 0.01438 0.41813 1.33333
3 1DLJ UGA 0.02643 0.43546 1.49254
4 1DLJ NAI 0.02643 0.43546 1.49254
5 1KOL NAD 0.02103 0.42953 1.50754
6 4DXJ IPE 0.006917 0.41814 1.65746
7 2YVF NAD 0.04753 0.42817 1.71569
8 2YVF FAD 0.04637 0.42817 1.71569
9 3FS8 ACO 0.03248 0.44387 1.8315
10 3FS8 TDR 0.03047 0.44387 1.8315
11 2GDZ NAD 0.04485 0.40618 1.87266
12 4RJK PYR 0.01239 0.41427 2.01207
13 3LZW FAD 0.02103 0.43149 2.10843
14 3LZW NAP 0.03831 0.43149 2.10843
15 1B8U OAA 0.03735 0.41249 2.12766
16 1TDF NAP 0.03367 0.44093 2.21519
17 2QQF A1R 0.02717 0.41221 2.27273
18 1OAA OAA 0.0444 0.41882 2.3166
19 4C0X AQN 0.04661 0.40645 2.46305
20 3U4C NDP 0.001673 0.47677 2.4911
21 1E7S NAP 0.01407 0.43413 2.49221
22 2F5T MAL 0.01829 0.41131 2.57511
23 1UXG FUM 0.02268 0.42979 2.589
24 1UXG NAD 0.02268 0.42979 2.589
25 3TKA CTN 0.006108 0.43685 2.59366
26 3AHC TPP 0.0136 0.4325 2.61569
27 2CKM AA7 0.04124 0.41886 2.61569
28 8CAT NDP 0.01938 0.41352 2.61569
29 1P9B IMO 0.01689 0.42108 2.71493
30 3ZY6 GFB 0.02564 0.40756 2.76243
31 1TUF AZ1 0.01959 0.41788 2.76498
32 1YOE RIB 0.01691 0.40022 2.79503
33 3UH0 TSB 0.01792 0.41832 2.82609
34 3IOI 1GW 0.04937 0.40624 3.02013
35 1WVG APR 0.01843 0.42062 3.06407
36 1WVG CXY 0.0344 0.40283 3.06407
37 2YC5 6BC 0.003283 0.4698 3.07018
38 1PFK ADP 0.0189 0.40687 3.125
39 3V1U NAD 0.02582 0.41332 3.21932
40 3E5P PPI 0.001047 0.48002 3.2345
41 2BO4 FLC 0.001722 0.41258 3.27456
42 1JN2 SFP 0.001555 0.48872 3.37553
43 1YS4 NAP 0.03172 0.40458 3.38983
44 4PO2 ASN ARG LEU LEU LEU THR GLY 0.02334 0.41114 3.40426
45 1WTC ACP 0.007503 0.42379 3.40557
46 3RKR NAP 0.008965 0.41549 3.43511
47 4G1V FAD 0.03188 0.41006 3.50877
48 3MBG FAD 0.04131 0.40309 3.59712
49 1VDC FAD 0.0426 0.42286 3.6036
50 4E1N TQX 0.01991 0.41453 3.61446
51 1CKN GTP 0.01445 0.40338 3.63636
52 2CSN CKI 0.01284 0.42841 3.7037
53 1FP1 HCC 0.0145 0.41619 3.76344
54 4AQL TXC 0.01077 0.4205 3.78151
55 2DTX BMA 0.01711 0.43711 3.78788
56 1XE7 GUN 0.001631 0.438 3.94089
57 4HVK PMP 0.008334 0.41441 4.18848
58 3TO7 COA 0.01644 0.43704 4.34783
59 3H22 B53 0.01598 0.40829 4.3771
60 3B1F NAD 0.005944 0.44021 4.48276
61 3S2Y FMN 0.009192 0.42176 4.52261
62 4R33 TRP 0.01572 0.43283 4.52381
63 4R33 SAH 0.01572 0.43283 4.52381
64 5FIT AP2 0.009065 0.41766 4.7619
65 3BL6 FMC 0.01223 0.41975 4.78261
66 4GYW UDP 0.01715 0.42977 4.82897
67 4KCF FMN 0.006579 0.42866 4.82897
68 1KWK GAL 0.01803 0.41162 4.82897
69 4KCF AKM 0.02936 0.40772 4.82897
70 1NZY BCA 0.04281 0.40485 4.83271
71 3HY3 10F 0.02243 0.41351 4.92611
72 1Y13 BIO 0.01487 0.40527 4.97238
73 3VPD ANP 0.002662 0.4554 4.98221
74 1B66 BIO 0.01263 0.42423 5
75 1XHL NDP 0.01832 0.42831 5.05051
76 4NPT 017 0.006444 0.42216 5.05051
77 1XVV CCQ 0.006801 0.45788 5.14706
78 1OWB NAD 0.03252 0.41389 5.15223
79 2YCJ C2F 0.01916 0.40455 5.16605
80 4LSJ LSJ 0.02824 0.40551 5.42636
81 2PT9 2MH 0.04556 0.41012 5.4326
82 4KQI RBZ 0.00944 0.44173 5.61798
83 4KQI NIO 0.00944 0.44173 5.61798
84 4HZD COA 0.04333 0.41225 5.67376
85 2IMP LAC 0.03382 0.40006 5.84551
86 1NU4 MLA 0.006131 0.42017 6.18557
87 1JUV NDP 0.03164 0.41022 6.21762
88 3U5S FAD 0.02522 0.40792 6.34921
89 3ZLM ANP 0.01762 0.4121 6.38298
90 1UZN NAP 0.008231 0.42404 6.47773
91 4RNX FMN 0.009678 0.42556 6.5
92 4DQ2 BTX 0.01981 0.423 6.70732
93 3WJP ANP 0.03089 0.40029 6.80473
94 1FIQ SAL 0.03339 0.41499 6.84932
95 3GEG NAD 0.04274 0.40488 6.88259
96 4DL8 UMP AF3 PO4 0.01268 0.42079 6.89655
97 3UIE ADX 0.0235 0.40034 7
98 2BZ1 TAU 0.01046 0.418 7.14286
99 2NT8 ATP 0.002277 0.47008 7.17489
100 3OZG SSI 0.006933 0.42758 7.2
101 1JGS SAL 0.001834 0.45626 7.24638
102 2YK7 CSF 0.03297 0.4006 7.36196
103 2V5E SCR 0.008086 0.4144 7.5
104 2GJ3 FAD 0.03218 0.40111 7.5
105 3A4T SFG 0.04398 0.40787 7.66423
106 1VPM COA 0.02885 0.4081 7.69231
107 9LDB NAD 0.00938 0.44186 8.13253
108 1YOA FMN 0.004299 0.43756 8.1761
109 1T57 FMN 0.03275 0.40389 8.73786
110 1P9P SAH 0.02093 0.41347 8.81226
111 4IOK ADP 0.03684 0.40689 8.85312
112 4IOK XPO 0.03051 0.40689 8.85312
113 4IS0 1R4 0.01765 0.41711 9.12863
114 2WCV FUC 0.01293 0.40809 9.28571
115 2H6B 3C4 0.02271 0.4161 9.6
116 4O1M NAD 0.0172 0.42734 9.84127
117 1ZUW DGL 0.01644 0.40079 10.2941
118 1GSA GSH 0.00599 0.4627 10.7595
119 1SS4 CIT 0.00006764 0.58485 11.1111
120 1SS4 GSH 0.0008079 0.47713 11.1111
121 2D5X L35 0.002954 0.4291 11.3475
122 2ALG HP6 0.01727 0.41596 11.9565
123 2ALG DAO 0.01727 0.41596 11.9565
124 4P3H 25G 0.007686 0.45982 12.4352
125 3IB8 AMP 0.01305 0.41245 12.7273
126 1R37 NAD 0.01716 0.43198 12.9683
127 2D37 FMN 0.04061 0.40476 14.7727
128 2D37 NAD 0.04298 0.40476 14.7727
129 1L1Q 9DA 0.003993 0.44502 16.6667
130 3RFV 15L 0.004841 0.45088 16.8539
131 2WGC SIA GAL BGC 0.003475 0.44223 16.9591
132 4GQB 0XU 0.02573 0.43753 22.7273
133 2F01 BTN 0.005706 0.48026 25.1968
134 2F01 BTQ 0.005706 0.48026 25.1968
Pocket No.: 2; Query (leader) PDB : 2OKK; Ligand: ABU; 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: 2okk.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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