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Receptor
PDB id Resolution Class Description Source Keywords
1KKR 2.1 Å EC: 4.3.1.2 CRYSTAL STRUCTURE OF CITROBACTER AMALONATICUS METHYLASPARTAT LYASE CONTAINING (2S,3S)-3-METHYLASPARTIC ACID CITROBACTER AMALONATICUS METHYLASPARTATE AMMONIA LYASE ENOLASE SUPERFAMILY TIM BARRSUBSTRATE COMPLEX LYASE
Ref.: INSIGHTS INTO ENZYME EVOLUTION REVEALED BY THE STRU METHYLASPARTATE AMMONIA LYASE. STRUCTURE V. 10 105 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2AS A:800;
A:801;
Valid;
Valid;
none;
none;
submit data
147.129 C5 H9 N O4 C[C@H...
MG A:501;
B:501;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1KKR 2.1 Å EC: 4.3.1.2 CRYSTAL STRUCTURE OF CITROBACTER AMALONATICUS METHYLASPARTAT LYASE CONTAINING (2S,3S)-3-METHYLASPARTIC ACID CITROBACTER AMALONATICUS METHYLASPARTATE AMMONIA LYASE ENOLASE SUPERFAMILY TIM BARRSUBSTRATE COMPLEX LYASE
Ref.: INSIGHTS INTO ENZYME EVOLUTION REVEALED BY THE STRU METHYLASPARTATE AMMONIA LYASE. STRUCTURE V. 10 105 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1KKR - 2AS C5 H9 N O4 C[C@H]([C]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1KKR - 2AS C5 H9 N O4 C[C@H]([C]....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1KKR - 2AS C5 H9 N O4 C[C@H]([C]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2AS; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2AS 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KKR; Ligand: 2AS; Similar sites found with APoc: 122
This union binding pocket(no: 1) in the query (biounit: 1kkr.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2Q3O FMN 1.27877
2 4HKP TKW 1.28205
3 1OX5 1PR 1.69492
4 3C2O NTM 1.70068
5 2WQP WQP 1.7192
6 2Q8Z NUP 1.75439
7 2G50 PYR 1.93705
8 5IE3 OXD 1.93705
9 5IE3 AMP 1.93705
10 4CW5 FMN 1.98238
11 1TB3 FMN 1.98864
12 2HSA FMN 1.99005
13 4PO2 ASN ARG LEU LEU LEU THR GLY 2.12766
14 3FYP PEP 2.14286
15 3ESS 18N 2.17391
16 1U3D FAD 2.17918
17 1GTE IUR 2.17918
18 1GTE FMN 2.17918
19 5WS9 AMP 2.17918
20 1Q6O LG6 2.31481
21 5A5W GUO 2.37154
22 2YAK OSV 2.45614
23 4S3F 43W 2.46305
24 5DVI BGC 2.6253
25 4RW3 IPD 2.64901
26 1M3U KPL 2.65152
27 1QNF FAD 2.66344
28 5ABH YWN 2.66344
29 2P8B NSK 2.71003
30 3K0T BGC 2.7972
31 3EPO MP5 2.90557
32 1F76 FMN 2.97619
33 3H22 B53 3.0303
34 1R4A GNP 3.0303
35 2A9K NAD 3.13901
36 4GU5 FAD 3.1477
37 2AL2 2PG 3.21101
38 1EBG PAH 3.21101
39 2AL2 PEP 3.21101
40 1GZF NAD 3.31754
41 5T9C G3P 3.35821
42 3FW3 ETS 3.38346
43 1NP7 FAD 3.38983
44 6EZ6 C5Z 3.38983
45 5E2N V14 3.42205
46 4I6G FAD 3.63196
47 2R5N R5P 3.63196
48 2R5N RP5 3.63196
49 2HJR APR 3.65854
50 1FKB RAP 3.73832
51 3QTP 2PG 3.87409
52 3DG6 MUC 4.08719
53 2Y88 2ER 4.09836
54 1DNP FAD 4.11622
55 4U63 FAD 4.11622
56 3UDZ ADP 4.11622
57 4D1J DGJ 4.11622
58 4DZ1 DAL 4.2471
59 1GP2 GDP 4.24929
60 2WCV FUC 4.28571
61 4LZJ 22H 4.29043
62 5CEO 50D 4.33333
63 2J07 FAD 4.35835
64 2J07 HDF 4.35835
65 6CLV 6MB 4.46735
66 2YFO GLA 4.60048
67 2YFO GAL 4.60048
68 4L9Z COA 4.60048
69 4L9Z OXL 4.60048
70 4K33 ACP 4.61538
71 1R6W 164 4.65839
72 1O68 KIV 4.72727
73 4KCT PYR 4.84262
74 3MAX LLX 4.90463
75 1VLJ NAP 4.914
76 3UES DFU 5.02092
77 3T3C 017 5.05051
78 5GVH FMN 5.09554
79 1DMY AZM 5.24194
80 1DQX BMP 5.24345
81 5VL2 9EG 5.30303
82 1US5 GLU 5.41401
83 2J4D FAD 5.81114
84 2XN2 GLA 5.81114
85 6DVH FMN 6.09137
86 4CDN FAD 6.2954
87 4ZCW 4NG 6.36364
88 1Q9I TEO 6.53753
89 1Q9I FAD 6.53753
90 1OPB RET 6.71642
91 6C4A PYR 6.78733
92 3C8F MT2 6.93878
93 1NC2 DOE 6.97674
94 1NC4 DOF 6.97674
95 4UCI GTP 7.02179
96 5MWK RAM ARA GAL 8PK 8OQ RAM 7.50605
97 1SJD NPG 7.6087
98 2ORV 4TA 7.69231
99 1V47 ADX 7.73639
100 2HXT EHM 7.74818
101 5CJF 520 7.8853
102 4M52 M52 7.99031
103 2EQA AMP 8.23864
104 2CJF RP4 8.28025
105 4A3R CIT 8.47458
106 1W4R TTP 9.23077
107 5VM0 9EG 9.375
108 3HEE R5P 9.39597
109 5BOE PEP 9.68523
110 3DGB MUC 9.92736
111 2PTZ PAH 10.1695
112 4KBA 1QM 10.2719
113 3R1Z ALA DGL 10.2902
114 4Q4K FMN 10.6443
115 1JZN BGC GAL 11.1111
116 2RDT FMN 11.3695
117 1TKK ALA GLU 11.7486
118 6FYV 3NG 11.8694
119 2TPS TPS 11.8943
120 3K7S R52 12.8492
121 5O0B 9FE 12.963
122 3DER ALA LYS 37.971
Pocket No.: 2; Query (leader) PDB : 1KKR; Ligand: 2AS; Similar sites found with APoc: 85
This union binding pocket(no: 2) in the query (biounit: 1kkr.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 1Q5D EPB 1.21065
2 4HKP 16B 1.28205
3 1EWF PC1 1.45278
4 6AMI TRP 1.51515
5 6CUZ FEV 1.54639
6 1NLM UD1 1.64835
7 1ZEM NAD 1.9084
8 5N9X ATP 1.93705
9 3VNM SDD 2.04778
10 2GGH NLQ 2.13333
11 6F5W KG1 2.16802
12 4C5N ACP 2.17391
13 5MGD GLC GAL GAL 2.17918
14 3NVD OAN 2.17918
15 1RX0 2MC 2.29008
16 1RYD NDP 2.32558
17 5BSR COA 2.42131
18 2G5C NAD 2.4911
19 1V0L XIF XYP 2.55591
20 4OHB 5HM 2.63158
21 2D4V NAD 2.66344
22 4MOP 2H5 2.66344
23 1EU8 TRE 2.68949
24 1H6C SIN 2.90557
25 1H6C NDP 2.90557
26 6GXA TB8 2.90557
27 3VC3 C6P 2.90698
28 5J6D 6H5 2.9316
29 2ART LPA AMP 3.05344
30 3ZXR IQ1 3.1477
31 3ZXR P3S 3.1477
32 1TV5 FMN 3.1477
33 1US2 XYP XYP XYP XYP 3.1477
34 1M5W DXP 3.29218
35 5G09 6DF 3.38983
36 3BIY 01K 3.42105
37 1HEX NAD 3.47826
38 2R5N TPP 3.63196
39 1KBI PYR 3.63196
40 1KBI FMN 3.63196
41 3MJY FMN 3.75723
42 3MJY IJZ 3.75723
43 5K2M ADP 3.77358
44 5JCA NDP 3.87409
45 1U6R ADP 3.94737
46 2E5A LAQ 4.03458
47 3NB0 G6P 4.11622
48 4I9A NCN 4.16667
49 4UXH T5A 4.34783
50 1OFD AKG 4.35835
51 1ELU CSS 4.35897
52 1RPN NDP 4.47761
53 1EP2 FMN 4.50161
54 3S2Y FMN 4.52261
55 2R4J 13P 4.60048
56 2R4J FAD 4.60048
57 1DBT U5P 4.60251
58 3ORK AGS 4.82315
59 1EIX BMQ 4.89796
60 1AJ0 PH2 4.96454
61 1AJ0 SAN 4.96454
62 4POS NAG SIA GAL 5.03597
63 5LKT BCO 5.08475
64 4YRY NAD 5.32688
65 5D4Y BXP 5.6338
66 3N3T C2E 5.78231
67 2QJN KDG 5.97015
68 1LOR BMP 6.14035
69 5UAV TFB 6.21118
70 1AL8 FMN 6.96379
71 4MIG G3F 7.26392
72 1YRO GDU 7.31707
73 5ZZB LAB 7.54717
74 2YB9 HA0 7.99031
75 5ZZA LAB 8.26446
76 1EC9 XYH 8.47458
77 1D4D SIN 8.47458
78 4FOU C2E 8.71212
79 3UXL CFI 9.13838
80 3LU1 UD2 9.89011
81 4PSB GA3 10.9677
82 2RDT 2RD 11.3695
83 5YEE LAB 11.7647
84 1TKB N1T 13.5593
85 1DIG NAP 15.3595
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