Receptor
PDB id Resolution Class Description Source Keywords
3MKK 1.91 Å EC: 3.-.-.- THE CRYSTAL STRUCTURE OF THE D307A MUTANT OF GLYCOSIDE HYDRO (FAMILY 31) FROM RUMINOCOCCUS OBEUM ATCC 29174 IN COMPLEX WI SOMALTOSE RUMINOCOCCUS OBEUM ISOMALTOSE STRUCTURAL COMPLEX STRUCTURAL GENOMICS PSI-2 STRUCTURE INITIATIVE MCSG MIDWEST CENTER FOR STRUCTURAL GHYDROLASE
Ref.: THE CRYSTAL STRUCTURES OF THE GLYCOSIDE HYDROLASE ( 31) FROM RUMINOCOCCUS OBEUM ATCC 29174 FASEB J. V. 24 3939 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLC BGC A:801;
 Valid;
 none;
 submit data
n/a n/a
BGC GLC C:1;
 Valid;
 none;
 submit data
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3MKK 1.91 Å EC: 3.-.-.- THE CRYSTAL STRUCTURE OF THE D307A MUTANT OF GLYCOSIDE HYDRO (FAMILY 31) FROM RUMINOCOCCUS OBEUM ATCC 29174 IN COMPLEX WI SOMALTOSE RUMINOCOCCUS OBEUM ISOMALTOSE STRUCTURAL COMPLEX STRUCTURAL GENOMICS PSI-2 STRUCTURE INITIATIVE MCSG MIDWEST CENTER FOR STRUCTURAL GHYDROLASE
Ref.: THE CRYSTAL STRUCTURES OF THE GLYCOSIDE HYDROLASE ( 31) FROM RUMINOCOCCUS OBEUM ATCC 29174 FASEB J. V. 24 3939 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 3MKK - BGC GLC n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 3MKK - BGC GLC n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 3MKK - BGC GLC n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLC BGC; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Ligand no: 2; Ligand: BGC GLC; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: GLC BGC; Similar ligands found: 156
No: Ligand Similarity coefficient
1 GLC BGC 1.0000
2 GLC GLC 0.9998
3 BGC BGC 0.9986
4 BGC GLC 0.9911
5 PA1 GCS 0.9868
6 SHG BGC 0.9861
7 ABL 0.9815
8 NOJ GLC 0.9792
9 NOY BGC 0.9717
10 GLC GAL 0.9708
11 GCS GCS 0.9690
12 GLF B8D 0.9632
13 BGC GLA 0.9606
14 BGC GAL 0.9596
15 BMA BGC 0.9584
16 BGC Z9D 0.9568
17 GLC GLA 0.9522
18 BGC OXZ 0.9520
19 SGC BGC 0.9514
20 TW7 GLC 0.9510
21 9MR 0.9504
22 IFM BGC 0.9445
23 GCU BGC 0.9440
24 BMA BMA 0.9437
25 NOJ BGC 0.9391
26 IFM BMA 0.9375
27 IDC 0.9364
28 BMA GAL 0.9356
29 MGL GAL 0.9356
30 BMA GLA 0.9348
31 ISX 0.9333
32 BMA MAN 0.9300
33 RR7 GLC 0.9279
34 IFM MAN 0.9235
35 LAM 0.9219
36 NGT GAL 0.9214
37 GAL NGT 0.9214
38 MAN BMA 0.9187
39 FRU GLC 0.9174
40 RZM 0.9169
41 U2A BGC 0.9156
42 BDF GLC 0.9145
43 FRU GAL 0.9142
44 DMJ MAN 0.9116
45 GLA GAL 0.9096
46 BEM BEM 0.9079
47 GAL BGC 0.9075
48 BEM LGU 0.9067
49 GAL NOK 0.9064
50 NOK GAL 0.9064
51 GLC IFM 0.9051
52 MA1 GLC 0.9048
53 GLC 7LQ 0.9047
54 MYG 0.9042
55 GDQ GLC 0.9035
56 MAV BEM 0.9007
57 D2M 0.9003
58 XMM 0.9003
59 GLO BGC 0.8972
60 DGO Z61 0.8961
61 DGO MAN 0.8948
62 PNJ 0.8942
63 MMA MAN 0.8942
64 7K2 0.8934
65 MVL BMA 0.8926
66 GLC DMJ 0.8920
67 VDM 0.8915
68 GS1 GS1 0.8911
69 XYP GCU 0.8910
70 XYP XYP 0.8904
71 145 0.8894
72 C3G 0.8892
73 7D1 MAN 0.8883
74 NDG GAL 0.8879
75 BQZ 0.8866
76 MMA XYP 0.8866
77 MAN GLC 0.8860
78 FUC GAL 0.8856
79 NAG GAL 0.8850
80 XYS XYP 0.8847
81 MAN IFM 0.8842
82 AFX 0.8825
83 NAB 0.8823
84 VXM 0.8810
85 6GR 0.8808
86 DS8 0.8806
87 K3Q 7CV 0.8805
88 BMA MVL 0.8798
89 64I 0.8796
90 IW1 0.8791
91 PNA 0.8788
92 MXA 0.8783
93 EZB 0.8770
94 MA3 MA2 0.8767
95 7WD 0.8758
96 Z15 0.8757
97 DMB 0.8747
98 TOP 0.8742
99 Y3J 0.8739
100 XYP XDN 0.8736
101 581 0.8731
102 GAL FUC 0.8723
103 LG7 0.8723
104 XIL 0.8720
105 GAL GAL 0.8718
106 GAL PHB 0.8717
107 XDN XYP 0.8715
108 XYS XYS 0.8701
109 HO4 0.8697
110 XDL XYP 0.8692
111 4WS GAL 0.8688
112 38E 0.8680
113 ZT2 0.8679
114 ADN 0.8672
115 1FL 0.8670
116 ZJB 0.8667
117 MG7 0.8661
118 YIO GAL 0.8660
119 INI 0.8655
120 VXP 0.8653
121 XYP XYS 0.8652
122 LM7 0.8650
123 FHI 0.8645
124 Z4Y MAN 0.8644
125 5N5 0.8639
126 683 0.8637
127 XYP XIM 0.8637
128 636 0.8634
129 GLA BEZ 0.8633
130 MHB 0.8630
131 5FD 0.8626
132 T5J 0.8619
133 QRP 0.8616
134 5CD 0.8612
135 QUE 0.8607
136 TYP 0.8607
137 LVY 0.8602
138 147 0.8601
139 GWD 0.8589
140 6WL 0.8586
141 CC6 0.8583
142 4GU 0.8579
143 2QU 0.8578
144 KTM 0.8577
145 6J3 0.8575
146 RPP 0.8575
147 UX0 0.8572
148 041 0.8571
149 2QV 0.8564
150 36K 0.8558
151 17C 0.8556
152 5P7 0.8550
153 8WB 0.8548
154 NBZ GLA 0.8548
155 5ID 0.8545
156 TTZ 0.8542
Ligand no: 2; Ligand: BGC GLC; Similar ligands found: 112
No: Ligand Similarity coefficient
1 BGC GLC 1.0000
2 GLC GLC 0.9998
3 GLC BGC 0.9911
4 BGC BGC 0.9873
5 NOJ GLC 0.9825
6 RR7 GLC 0.9809
7 BGC GLA 0.9666
8 GDQ GLC 0.9615
9 TW7 GLC 0.9579
10 XXX 0.9578
11 GLF B8D 0.9555
12 GLC GLA 0.9547
13 BDF GLC 0.9546
14 RZM 0.9514
15 IFM MAN 0.9463
16 BMA MAN 0.9454
17 GLC 7LQ 0.9446
18 MA1 GLC 0.9424
19 MYG 0.9420
20 SGC GLC 0.9405
21 FRU GLC 0.9377
22 BMA GLA 0.9347
23 DMJ MAN 0.9334
24 GLC IFM 0.9295
25 GLC DMJ 0.9284
26 DGO MAN 0.9279
27 DGO Z61 0.9207
28 7D1 MAN 0.9205
29 MAN IFM 0.9188
30 MAN MAN 0.9156
31 MAN MNM 0.9137
32 XMM 0.9115
33 XYP GCU 0.9108
34 BGC GAL 0.9101
35 ZEL MAN 0.9090
36 VDM 0.9087
37 MAN G63 0.9067
38 MAN GLC 0.9060
39 BQZ 0.9052
40 GLC GAL 0.9028
41 MMA MAN 0.8988
42 MBG GLA 0.8977
43 MA3 MA2 0.8973
44 BMA IFM 0.8954
45 IFM BMA 0.8954
46 GLC EDO GLC 0.8923
47 BMA BMA 0.8892
48 OTU 0.8852
49 ADN 0.8852
50 BGC BMA 0.8844
51 GAL GAL 0.8832
52 IXM 0.8825
53 EKH 0.8825
54 NOS 0.8823
55 FTU 0.8819
56 ABL 0.8812
57 BGC OXZ 0.8811
58 TBN 0.8807
59 FM2 0.8802
60 5ID 0.8800
61 BMA BGC 0.8796
62 UA2 0.8780
63 IFM BGC 0.8776
64 BEM BEM 0.8769
65 IMH 0.8764
66 9DI 0.8754
67 GLA BEZ 0.8752
68 AD3 0.8747
69 GAL FUC 0.8747
70 9MR 0.8746
71 FMC 0.8731
72 BGC Z9D 0.8723
73 A 0.8713
74 BNY 0.8697
75 MG7 0.8695
76 FMB 0.8694
77 Z5L MAN 0.8687
78 FM1 0.8686
79 ZT2 0.8677
80 Z4Y MAN 0.8675
81 GMP 0.8669
82 TOP 0.8668
83 26A 0.8666
84 GAL GLA 0.8663
85 DY9 0.8657
86 MTP 0.8652
87 DBM 0.8649
88 XYA 0.8648
89 GAT 0.8646
90 2AX 0.8635
91 145 0.8630
92 TAL 0.8626
93 CWU 0.8624
94 0B3 0.8621
95 XYP AHR 0.8621
96 D09 0.8620
97 PNA 0.8615
98 SGC BGC 0.8602
99 MHD GAL 0.8589
100 EMU 0.8585
101 DIF 0.8584
102 VHD 0.8576
103 XTS 0.8573
104 51P 0.8567
105 QRP 0.8563
106 XYP XIM 0.8560
107 VXM 0.8560
108 MTH 0.8557
109 UJ6 0.8547
110 ZT4 0.8532
111 XYS XYS 0.8518
112 YIO GAL 0.8507
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3MKK; Ligand: BGC GLC; Similar sites found with APoc: 9
This union binding pocket(no: 1) in the query (biounit: 3mkk.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5NN6 MIG 34.5345
2 4AMW 5DI 38.5886
3 5DKY NOJ 41.1411
4 3WEO GLC GLC GLC GLC GLC GLC AC1 44.7447
5 3LPP KTL 45.4955
6 3LPP KTL 45.4955
7 5H9O GLC 46.8468
8 5HJO DGO Z61 46.8468
9 5H9O GLC 46.8468
Pocket No.: 2; Query (leader) PDB : 3MKK; Ligand: GLC BGC; Similar sites found with APoc: 9
This union binding pocket(no: 2) in the query (biounit: 3mkk.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5NN6 MIG 34.5345
2 4AMW 5DI 38.5886
3 5DKY NOJ 41.1411
4 4B9Z GLC GLC AC1 44.4444
5 3WEO GLC GLC GLC GLC GLC GLC AC1 44.7447
6 3LPP KTL 45.4955
7 3LPP KTL 45.4955
8 5H9O GLC 46.8468
9 5HJO DGO Z61 46.8468
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