Receptor
PDB id Resolution Class Description Source Keywords
1UJP 1.34 Å EC: 4.2.1.20 CRYSTAL STRUCTURE OF TRYPTOPHAN SYNTHASE A-SUBUNIT FROM THER THERMOPHILUS HB8 THERMUS THERMOPHILUS TRYPTOPHAN SYNTHASE TRYPTOPHAN RIKEN STRUCTURAL GENOMICS/PINITIATIVE RSGI STRUCTURAL GENOMICS LYASE
Ref.: STABILIZATION MECHANISM OF THE TRYPTOPHAN SYNTHASE ALPHA-SUBUNIT FROM THERMUS THERMOPHILUS HB8: X-RAY CRYSTALLOGRAPHIC ANALYSIS AND CALORIMETRY. J.BIOCHEM.(TOKYO) V. 138 343 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT A:1001;
Valid;
none;
submit data
192.124 C6 H8 O7 C(C(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1UJP 1.34 Å EC: 4.2.1.20 CRYSTAL STRUCTURE OF TRYPTOPHAN SYNTHASE A-SUBUNIT FROM THER THERMOPHILUS HB8 THERMUS THERMOPHILUS TRYPTOPHAN SYNTHASE TRYPTOPHAN RIKEN STRUCTURAL GENOMICS/PINITIATIVE RSGI STRUCTURAL GENOMICS LYASE
Ref.: STABILIZATION MECHANISM OF THE TRYPTOPHAN SYNTHASE ALPHA-SUBUNIT FROM THERMUS THERMOPHILUS HB8: X-RAY CRYSTALLOGRAPHIC ANALYSIS AND CALORIMETRY. J.BIOCHEM.(TOKYO) V. 138 343 2005
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1UJP - CIT C6 H8 O7 C(C(=O)O)C....
2 1WXJ - IPL C11 H14 N O4 P c1ccc2c(c1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1UJP - CIT C6 H8 O7 C(C(=O)O)C....
2 1WXJ - IPL C11 H14 N O4 P c1ccc2c(c1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1UJP - CIT C6 H8 O7 C(C(=O)O)C....
2 1WXJ - IPL C11 H14 N O4 P c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CIT; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 HCA 0.576923 0.884615
3 MAH 0.44 0.807692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1UJP; Ligand: CIT; Similar sites found: 128
This union binding pocket(no: 1) in the query (biounit: 1ujp.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3H22 B53 0.002062 0.40477 1.47601
2 4XTX 590 0.01034 0.41138 1.48148
3 1QDS PGA 0.0006157 0.42603 1.99203
4 1ICP FMN 0.00966 0.41145 2.21402
5 2KCE D16 0.03048 0.40058 2.27273
6 3C56 PH4 0.003024 0.42159 2.58303
7 4IXH IMP 0.007495 0.40925 2.58303
8 3WG6 NDP 0.01353 0.40339 2.58303
9 3EXS 5RP 0.0006971 0.42507 2.71493
10 1QPR PPC 0.002107 0.43043 2.95203
11 5UKL SIX 0.004788 0.42266 2.95203
12 4H8N NDP 0.01325 0.40512 2.95203
13 3HQP OXL 0.00953 0.40127 2.95203
14 3UWV 2PG 0.0007259 0.45099 3.06513
15 3VC1 GST 0.02828 0.40037 3.20513
16 1Q6O LG6 0.0002471 0.45992 3.24074
17 3F8D FAD 0.0259 0.42173 3.32103
18 4JYD SAH 0.003707 0.43061 3.69004
19 1TDF NAP 0.03054 0.41806 3.69004
20 4WZH FMN 0.00846 0.40993 3.69004
21 4I9A NCN 0.002045 0.42498 3.81944
22 4EWN 0VR 0.001393 0.42826 3.95257
23 3C2O NTM 0.006115 0.41782 4.05904
24 3GD4 NAD 0.04726 0.4098 4.05904
25 3GD4 FAD 0.03322 0.4098 4.05904
26 2C6Q NDP 0.02154 0.40876 4.05904
27 2C6Q IMP 0.00927 0.40664 4.05904
28 3C3N FMN 0.02357 0.40028 4.05904
29 2FLI DX5 0.0006951 0.45183 4.09091
30 2F6U CIT 0.00003019 0.46185 4.2735
31 5A5W GUO 0.00005311 0.53035 4.34783
32 4UTW RFW 0.0006583 0.44164 4.36681
33 4UTU LRY 0.0007973 0.43247 4.36681
34 1OX5 1PR 0.0005877 0.46579 4.42804
35 3BW2 FMN 0.001425 0.45113 4.42804
36 2GJN FMN 0.009104 0.40848 4.42804
37 2GJN NIS 0.01049 0.40848 4.42804
38 1EIX BMQ 0.004153 0.41155 4.4898
39 3VKC FPQ 0.0002109 0.47482 4.79705
40 5KZD RCJ 0.006061 0.40064 4.79705
41 2G37 FAD 0.004813 0.41449 5.16605
42 5M42 FMN 0.003076 0.41349 5.16605
43 1DQX BMP 0.000771 0.44983 5.53506
44 1O68 KIV 0.006002 0.43022 5.53506
45 2Q3O FMN 0.004193 0.41891 5.53506
46 5A89 FMN 0.03156 0.40069 5.53506
47 4JEJ 1GP 0.00001257 0.50091 5.7377
48 3GAY P6T 0.00214 0.42822 5.90406
49 2HSA FMN 0.005892 0.42135 5.90406
50 1TIW TFB 0.01465 0.41313 5.90406
51 1TIW FAD 0.01465 0.41313 5.90406
52 3G6K POP 0.01348 0.40726 5.90406
53 3G6K FAD 0.01514 0.40608 5.90406
54 3B2Q ATP 0.009604 0.4044 5.90406
55 3B0P FMN 0.00183 0.4226 6
56 4Q4K FMN 0.002308 0.43555 6.27306
57 2R14 TXD 0.008077 0.4176 6.27306
58 2G50 PYR 0.009041 0.41532 6.27306
59 2R14 FMN 0.007016 0.41509 6.27306
60 1UUO FMN 0.02375 0.41444 6.27306
61 1UUO ORO 0.02375 0.41444 6.27306
62 1UUO BRF 0.0253 0.41444 6.27306
63 1P4C FMN 0.01093 0.41149 6.27306
64 2TPS TPS 0.007669 0.41187 6.60793
65 4ORM ORO 0.01983 0.4236 6.64207
66 4ORM FMN 0.01983 0.4236 6.64207
67 4ORM 2V6 0.01983 0.4236 6.64207
68 1TV5 FMN 0.007032 0.41504 6.64207
69 2RDT 2RD 0.002172 0.44406 7.01107
70 2RDT FMN 0.001498 0.44406 7.01107
71 2Q8Z NUP 0.002335 0.43203 7.01107
72 3TAO PGH 0.0006838 0.42416 7.01107
73 2ZRU FMN 0.01514 0.41044 7.01107
74 4A3U FMN 0.006391 0.40901 7.01107
75 1SW0 PGA 0.0005662 0.43247 7.25806
76 1TRD PGH 0.0005735 0.4324 7.6
77 2Y88 2ER 0.00128 0.45992 7.74908
78 4NAE 1GP 0.00002447 0.44102 7.74908
79 1OFD FMN 0.006886 0.42555 7.74908
80 1OFD AKG 0.00967 0.41635 7.74908
81 4IGH 1EA 0.02212 0.42181 8.48709
82 4IGH ORO 0.02212 0.42181 8.48709
83 4IGH FMN 0.02212 0.42181 8.48709
84 2GOU FMN 0.01042 0.41483 8.85609
85 1AJ0 SAN 0.005848 0.40892 8.85609
86 3SJU NDP 0.01634 0.40335 8.85609
87 1AJ0 PH2 0.005125 0.40298 8.85609
88 1TB3 FMN 0.004271 0.42914 9.22509
89 1OVD ORO 0.01117 0.41669 9.22509
90 1OVD FMN 0.01117 0.41669 9.22509
91 3MI2 PFU 0.002197 0.46127 9.5941
92 4HKP TKW 0.001012 0.44649 9.5941
93 1AL8 DHP 0.002156 0.44284 9.5941
94 1AL8 FMN 0.001389 0.44216 9.5941
95 4HKP 16B 0.002852 0.42074 9.5941
96 1KBI PYR 0.002554 0.43511 9.9631
97 1KBJ FMN 0.004541 0.42221 9.9631
98 2YPI PGA 0.001215 0.4125 9.9631
99 5KF6 TFB 0.01221 0.41159 9.9631
100 5KF6 FAD 0.01221 0.41159 9.9631
101 2QCD U5P 0.002755 0.42337 10
102 4H6Q TFB 0.003852 0.42984 10.3321
103 1GTE FMN 0.01538 0.408 10.3321
104 1GTE IUR 0.01538 0.408 10.3321
105 4H6Q FAD 0.01142 0.40399 10.3321
106 4AF0 IMP 0.003609 0.42182 11.0701
107 4CW5 FMN 0.005022 0.40994 11.0701
108 5EYW PGA 0.001473 0.40237 11.0701
109 1LYX PGA 0.0003288 0.44922 11.8081
110 1PVN MZP 0.005721 0.43362 11.8081
111 1ME8 RVP 0.01035 0.41827 11.8081
112 3MJY FMN 0.005977 0.42492 12.1771
113 3MJY IJZ 0.005977 0.42492 12.1771
114 1DBT U5P 0.001974 0.42776 12.5523
115 1T3Q MCN 0.01869 0.40507 12.9151
116 3OZG SSI 0.005603 0.40096 12.9151
117 5L2J 6UL 0.04886 0.4037 13.6531
118 2Z6J FMN 0.002228 0.44077 14.0221
119 2Z6I FMN 0.001947 0.4338 14.0221
120 4NMC 2OP 0.01095 0.41711 14.0221
121 4NMC FAD 0.01152 0.41711 14.0221
122 1M5W DXP 0.001147 0.4609 14.3911
123 3QH2 3NM 0.001032 0.40708 14.4796
124 1F76 FMN 0.006509 0.41511 14.7601
125 1LBF 137 0.0001184 0.49584 19.4332
126 3OVR 5SP 0.001506 0.43879 33.7719
127 5CSS G3P 0.001409 0.41142 34.0708
128 1X1Z BMP 0.002981 0.45482 36.9048
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