FMO DATABASE

FMODB ID: 52MGZ

Calculation Name: 1W30-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1W30

Chain ID: A

ChEMBL ID:

UniProt ID: P9WHK3

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	174
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1696145.561796
FMO2-HF: Nuclear repulsion	1631589.416297
FMO2-HF: Total energy	-64556.145499
FMO2-MP2: Total energy	-64748.913381

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:12:GLU)

Summations of interaction energy for fragment #1(A:12:GLU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-137.396	-135.844	14.377	-8.148	-7.78	0.032

Interaction energy analysis for fragmet #1(A:12:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.923 / q_NPA : -0.975

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	14	ARG	1	0.981	0.986	3.813	-27.031	-25.052	-0.024	-1.040	-0.914	0.005
4	A	15	GLU	-1	-0.956	-0.974	6.514	18.408	18.408	0.000	0.000	0.000	0.000
5	A	16	LEU	0	-0.029	-0.018	9.694	-0.398	-0.398	0.000	0.000	0.000	0.000
6	A	17	MET	0	-0.069	-0.030	12.332	-1.250	-1.250	0.000	0.000	0.000	0.000
7	A	18	SER	0	0.123	0.084	15.594	-0.045	-0.045	0.000	0.000	0.000	0.000
8	A	19	ALA	0	0.080	0.009	17.246	-0.451	-0.451	0.000	0.000	0.000	0.000
9	A	20	ALA	0	0.007	0.005	19.630	-0.542	-0.542	0.000	0.000	0.000	0.000
10	A	21	ASN	0	-0.015	-0.015	18.180	0.290	0.290	0.000	0.000	0.000	0.000
11	A	22	VAL	0	0.016	0.030	18.673	-0.413	-0.413	0.000	0.000	0.000	0.000
12	A	23	GLY	0	0.054	0.019	21.308	-0.415	-0.415	0.000	0.000	0.000	0.000
13	A	24	ARG	1	0.961	0.992	24.382	-10.944	-10.944	0.000	0.000	0.000	0.000
14	A	25	THR	0	-0.044	-0.016	22.003	-0.269	-0.269	0.000	0.000	0.000	0.000
15	A	26	ILE	0	0.029	0.009	23.797	-0.232	-0.232	0.000	0.000	0.000	0.000
16	A	27	SER	0	-0.030	-0.017	26.484	-0.380	-0.380	0.000	0.000	0.000	0.000
17	A	28	ARG	1	0.815	0.922	24.137	-11.825	-11.825	0.000	0.000	0.000	0.000
18	A	29	ILE	0	0.003	-0.007	24.762	-0.187	-0.187	0.000	0.000	0.000	0.000
19	A	30	ALA	0	0.030	0.009	29.082	-0.218	-0.218	0.000	0.000	0.000	0.000
20	A	31	HIS	0	-0.031	-0.014	32.161	-0.413	-0.413	0.000	0.000	0.000	0.000
21	A	32	GLN	0	0.062	0.037	29.194	0.129	0.129	0.000	0.000	0.000	0.000
22	A	33	ILE	0	-0.023	-0.011	31.104	-0.128	-0.128	0.000	0.000	0.000	0.000
23	A	34	ILE	0	0.020	0.038	34.527	-0.148	-0.148	0.000	0.000	0.000	0.000
24	A	35	GLU	-1	-0.911	-0.954	35.087	8.482	8.482	0.000	0.000	0.000	0.000
25	A	36	LYS	1	0.825	0.913	33.905	-9.109	-9.109	0.000	0.000	0.000	0.000
26	A	37	THR	0	-0.121	-0.101	36.919	-0.152	-0.152	0.000	0.000	0.000	0.000
27	A	38	ALA	0	0.053	0.026	39.673	-0.124	-0.124	0.000	0.000	0.000	0.000
28	A	39	LEU	0	-0.067	-0.033	38.697	-0.138	-0.138	0.000	0.000	0.000	0.000
29	A	40	ASP	-1	-0.902	-0.934	41.797	7.401	7.401	0.000	0.000	0.000	0.000
30	A	41	ASP	-1	-0.983	-0.983	44.171	6.734	6.734	0.000	0.000	0.000	0.000
31	A	42	PRO	0	-0.065	-0.042	46.969	0.006	0.006	0.000	0.000	0.000	0.000
32	A	43	VAL	0	0.039	0.006	48.127	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	44	GLY	0	0.006	-0.005	49.758	-0.155	-0.155	0.000	0.000	0.000	0.000
34	A	45	PRO	0	-0.021	-0.007	49.505	0.110	0.110	0.000	0.000	0.000	0.000
35	A	46	ASP	-1	-0.913	-0.962	47.150	6.635	6.635	0.000	0.000	0.000	0.000
36	A	47	ALA	0	-0.015	0.026	45.285	0.130	0.130	0.000	0.000	0.000	0.000
37	A	48	PRO	0	-0.048	-0.006	41.990	-0.102	-0.102	0.000	0.000	0.000	0.000
38	A	49	ARG	1	0.916	0.947	42.869	-6.916	-6.916	0.000	0.000	0.000	0.000
39	A	50	VAL	0	0.052	0.018	37.503	0.087	0.087	0.000	0.000	0.000	0.000
40	A	51	VAL	0	-0.047	-0.020	36.833	-0.035	-0.035	0.000	0.000	0.000	0.000
41	A	52	LEU	0	-0.005	-0.002	32.110	0.187	0.187	0.000	0.000	0.000	0.000
42	A	53	LEU	0	-0.020	-0.004	32.526	-0.085	-0.085	0.000	0.000	0.000	0.000
43	A	54	GLY	0	0.011	0.010	28.480	0.260	0.260	0.000	0.000	0.000	0.000
44	A	55	ILE	0	0.031	0.013	24.924	-0.333	-0.333	0.000	0.000	0.000	0.000
45	A	56	PRO	0	-0.042	0.012	25.002	0.467	0.467	0.000	0.000	0.000	0.000
46	A	57	THR	0	-0.011	-0.019	21.886	0.165	0.165	0.000	0.000	0.000	0.000
47	A	58	ARG	1	0.807	0.849	17.058	-15.473	-15.473	0.000	0.000	0.000	0.000
48	A	59	GLY	0	0.128	0.073	22.273	-0.111	-0.111	0.000	0.000	0.000	0.000
49	A	60	VAL	0	-0.015	0.005	24.640	-0.307	-0.307	0.000	0.000	0.000	0.000
50	A	61	THR	0	-0.054	-0.003	24.361	-0.167	-0.167	0.000	0.000	0.000	0.000
51	A	62	LEU	0	0.037	0.024	22.418	-0.140	-0.140	0.000	0.000	0.000	0.000
52	A	63	ALA	0	0.055	0.027	26.056	-0.194	-0.194	0.000	0.000	0.000	0.000
53	A	64	ASN	0	0.017	0.004	29.400	-0.446	-0.446	0.000	0.000	0.000	0.000
54	A	65	ARG	1	0.718	0.838	23.078	-11.847	-11.847	0.000	0.000	0.000	0.000
55	A	66	LEU	0	-0.007	-0.002	28.026	-0.085	-0.085	0.000	0.000	0.000	0.000
56	A	67	ALA	0	0.015	0.021	30.891	-0.200	-0.200	0.000	0.000	0.000	0.000
57	A	68	GLY	0	0.003	0.000	33.030	-0.236	-0.236	0.000	0.000	0.000	0.000
58	A	69	ASN	0	0.009	-0.006	29.628	-0.254	-0.254	0.000	0.000	0.000	0.000
59	A	70	ILE	0	-0.001	-0.004	33.563	-0.115	-0.115	0.000	0.000	0.000	0.000
60	A	71	THR	0	-0.049	-0.069	36.058	-0.222	-0.222	0.000	0.000	0.000	0.000
61	A	72	GLU	-1	-1.001	-0.986	34.750	8.409	8.409	0.000	0.000	0.000	0.000
62	A	73	TYR	0	-0.053	-0.019	31.437	0.069	0.069	0.000	0.000	0.000	0.000
63	A	74	SER	0	0.031	-0.012	38.198	-0.149	-0.149	0.000	0.000	0.000	0.000
64	A	75	GLY	0	0.004	-0.001	41.040	-0.201	-0.201	0.000	0.000	0.000	0.000
65	A	76	ILE	0	-0.007	0.010	41.443	-0.126	-0.126	0.000	0.000	0.000	0.000
66	A	77	HIS	0	-0.008	0.049	40.151	0.323	0.323	0.000	0.000	0.000	0.000
67	A	78	VAL	0	0.005	0.016	36.600	-0.121	-0.121	0.000	0.000	0.000	0.000
68	A	79	GLY	0	0.010	0.004	38.345	0.071	0.071	0.000	0.000	0.000	0.000
69	A	80	HIS	0	-0.007	-0.024	33.592	0.052	0.052	0.000	0.000	0.000	0.000
70	A	81	GLY	0	0.030	0.013	33.858	-0.199	-0.199	0.000	0.000	0.000	0.000
71	A	82	ALA	0	-0.086	-0.032	30.696	0.351	0.351	0.000	0.000	0.000	0.000
72	A	83	LEU	0	0.026	0.005	30.715	-0.293	-0.293	0.000	0.000	0.000	0.000
73	A	84	ASP	-1	-0.838	-0.909	29.684	10.037	10.037	0.000	0.000	0.000	0.000
74	A	85	ILE	0	0.013	0.001	25.381	-0.175	-0.175	0.000	0.000	0.000	0.000
75	A	86	THR	0	-0.111	-0.075	28.391	0.256	0.256	0.000	0.000	0.000	0.000
76	A	87	LEU	0	-0.009	-0.013	29.394	0.081	0.081	0.000	0.000	0.000	0.000
77	A	88	TYR	0	-0.075	-0.069	31.086	-0.042	-0.042	0.000	0.000	0.000	0.000
78	A	89	ARG	1	0.924	0.986	23.133	-11.395	-11.395	0.000	0.000	0.000	0.000
79	A	90	ASP	-1	-0.932	-0.963	26.684	10.910	10.910	0.000	0.000	0.000	0.000
80	A	99	PRO	0	0.015	-0.029	23.762	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	100	LEU	0	-0.074	-0.023	23.505	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	101	ALA	0	0.020	0.020	27.331	-0.286	-0.286	0.000	0.000	0.000	0.000
83	A	102	SER	0	0.047	0.029	29.757	0.076	0.076	0.000	0.000	0.000	0.000
84	A	103	THR	0	0.012	-0.003	32.888	0.215	0.215	0.000	0.000	0.000	0.000
85	A	104	SER	0	-0.052	-0.013	34.501	-0.275	-0.275	0.000	0.000	0.000	0.000
86	A	105	ILE	0	0.040	0.018	35.980	0.180	0.180	0.000	0.000	0.000	0.000
87	A	106	PRO	0	0.032	0.021	37.633	-0.136	-0.136	0.000	0.000	0.000	0.000
88	A	107	ALA	0	0.042	0.013	40.509	-0.092	-0.092	0.000	0.000	0.000	0.000
89	A	108	GLY	0	0.006	0.002	44.265	0.010	0.010	0.000	0.000	0.000	0.000
90	A	109	GLY	0	0.003	0.010	42.447	-0.059	-0.059	0.000	0.000	0.000	0.000
91	A	110	ILE	0	-0.029	-0.028	38.614	0.068	0.068	0.000	0.000	0.000	0.000
92	A	111	ASP	-1	-0.826	-0.901	42.016	6.774	6.774	0.000	0.000	0.000	0.000
93	A	112	ASP	-1	-0.877	-0.953	45.144	6.550	6.550	0.000	0.000	0.000	0.000
94	A	113	ALA	0	-0.062	-0.017	41.289	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	114	LEU	0	-0.005	0.006	37.378	0.034	0.034	0.000	0.000	0.000	0.000
96	A	115	VAL	0	0.008	-0.008	34.744	0.068	0.068	0.000	0.000	0.000	0.000
97	A	116	ILE	0	-0.003	0.007	31.246	0.131	0.131	0.000	0.000	0.000	0.000
98	A	117	LEU	0	0.027	0.017	29.630	0.071	0.071	0.000	0.000	0.000	0.000
99	A	118	VAL	0	-0.004	-0.007	26.092	0.230	0.230	0.000	0.000	0.000	0.000
100	A	119	ASP	-1	-0.831	-0.944	22.875	12.588	12.588	0.000	0.000	0.000	0.000
101	A	120	ASP	-1	-0.892	-0.956	18.318	14.882	14.882	0.000	0.000	0.000	0.000
102	A	121	VAL	0	-0.036	-0.031	15.664	0.482	0.482	0.000	0.000	0.000	0.000
103	A	122	LEU	0	-0.019	0.010	18.992	-0.459	-0.459	0.000	0.000	0.000	0.000
104	A	123	TYR	0	0.016	0.002	14.480	0.614	0.614	0.000	0.000	0.000	0.000
105	A	124	SER	0	0.097	0.047	19.338	-0.416	-0.416	0.000	0.000	0.000	0.000
106	A	125	GLY	0	0.028	0.005	21.792	-0.450	-0.450	0.000	0.000	0.000	0.000
107	A	126	ARG	1	0.926	0.936	23.767	-12.111	-12.111	0.000	0.000	0.000	0.000
108	A	127	SER	0	0.049	0.024	22.501	-0.389	-0.389	0.000	0.000	0.000	0.000
109	A	128	VAL	0	0.028	0.020	25.170	-0.313	-0.313	0.000	0.000	0.000	0.000
110	A	129	ARG	1	0.924	0.971	27.571	-9.696	-9.696	0.000	0.000	0.000	0.000
111	A	130	SER	0	0.012	-0.016	28.054	-0.197	-0.197	0.000	0.000	0.000	0.000
112	A	131	ALA	0	0.006	0.007	29.159	-0.266	-0.266	0.000	0.000	0.000	0.000
113	A	132	LEU	0	-0.033	-0.027	30.859	-0.282	-0.282	0.000	0.000	0.000	0.000
114	A	133	ASP	-1	-0.941	-0.971	33.248	8.556	8.556	0.000	0.000	0.000	0.000
115	A	134	ALA	0	0.064	0.025	33.007	-0.233	-0.233	0.000	0.000	0.000	0.000
116	A	135	LEU	0	-0.009	-0.019	34.667	-0.192	-0.192	0.000	0.000	0.000	0.000
117	A	136	ARG	1	0.899	0.958	36.616	-8.190	-8.190	0.000	0.000	0.000	0.000
118	A	137	ASP	-1	-0.830	-0.858	38.514	7.552	7.552	0.000	0.000	0.000	0.000
119	A	138	VAL	0	-0.110	-0.040	37.653	-0.128	-0.128	0.000	0.000	0.000	0.000
120	A	139	GLY	0	0.046	0.014	40.585	-0.193	-0.193	0.000	0.000	0.000	0.000
121	A	140	ARG	1	0.910	0.955	41.600	-6.770	-6.770	0.000	0.000	0.000	0.000
122	A	141	PRO	0	-0.017	-0.003	38.808	-0.140	-0.140	0.000	0.000	0.000	0.000
123	A	142	ARG	1	0.815	0.908	41.862	-6.773	-6.773	0.000	0.000	0.000	0.000
124	A	143	ALA	0	-0.048	-0.025	39.232	0.015	0.015	0.000	0.000	0.000	0.000
125	A	144	VAL	0	-0.001	-0.006	33.637	0.022	0.022	0.000	0.000	0.000	0.000
126	A	145	GLN	0	0.002	0.019	33.207	0.162	0.162	0.000	0.000	0.000	0.000
127	A	146	LEU	0	-0.025	-0.005	26.072	0.075	0.075	0.000	0.000	0.000	0.000
128	A	147	ALA	0	0.014	0.003	27.733	0.057	0.057	0.000	0.000	0.000	0.000
129	A	148	VAL	0	0.019	0.004	22.389	0.072	0.072	0.000	0.000	0.000	0.000
130	A	149	LEU	0	-0.013	0.000	18.865	-0.046	-0.046	0.000	0.000	0.000	0.000
131	A	150	VAL	0	-0.027	-0.020	15.412	0.341	0.341	0.000	0.000	0.000	0.000
132	A	151	ASP	-1	-0.769	-0.855	18.825	13.849	13.849	0.000	0.000	0.000	0.000
133	A	152	ARG	1	0.828	0.898	11.706	-21.069	-21.069	0.000	0.000	0.000	0.000
134	A	153	GLY	0	0.020	0.015	16.223	0.895	0.895	0.000	0.000	0.000	0.000
135	A	154	HIS	0	-0.073	-0.076	15.102	-0.573	-0.573	0.000	0.000	0.000	0.000
136	A	155	ARG	1	0.778	0.886	19.620	-13.698	-13.698	0.000	0.000	0.000	0.000
137	A	156	GLU	-1	-0.898	-0.945	21.595	13.589	13.589	0.000	0.000	0.000	0.000
138	A	157	LEU	0	-0.019	-0.005	24.962	-0.532	-0.532	0.000	0.000	0.000	0.000
139	A	158	PRO	0	0.009	0.015	27.317	0.380	0.380	0.000	0.000	0.000	0.000
140	A	159	LEU	0	-0.020	-0.002	27.244	-0.274	-0.274	0.000	0.000	0.000	0.000
141	A	160	ARG	1	0.902	0.936	26.818	-9.324	-9.324	0.000	0.000	0.000	0.000
142	A	161	ALA	0	0.010	0.011	25.607	-0.321	-0.321	0.000	0.000	0.000	0.000
143	A	162	ASP	-1	-0.850	-0.923	27.519	9.435	9.435	0.000	0.000	0.000	0.000
144	A	163	TYR	0	0.014	0.000	28.218	-0.062	-0.062	0.000	0.000	0.000	0.000
145	A	164	VAL	0	0.037	0.019	22.081	0.262	0.262	0.000	0.000	0.000	0.000
146	A	165	GLY	0	-0.027	-0.014	22.097	-0.220	-0.220	0.000	0.000	0.000	0.000
147	A	166	LYS	1	0.924	0.950	15.262	-16.930	-16.930	0.000	0.000	0.000	0.000
148	A	167	ASN	0	0.052	0.026	18.943	0.203	0.203	0.000	0.000	0.000	0.000
149	A	168	VAL	0	-0.053	-0.038	12.383	0.303	0.303	0.000	0.000	0.000	0.000
150	A	169	PRO	0	0.045	0.019	14.164	0.041	0.041	0.000	0.000	0.000	0.000
151	A	170	THR	0	0.007	0.013	11.352	1.240	1.240	0.000	0.000	0.000	0.000
152	A	171	SER	0	0.033	0.039	9.557	-2.102	-2.102	0.000	0.000	0.000	0.000
153	A	172	ARG	1	0.965	0.956	11.392	-16.637	-16.637	0.000	0.000	0.000	0.000
154	A	173	SER	0	-0.053	-0.010	8.595	0.936	0.936	0.000	0.000	0.000	0.000
155	A	174	GLU	-1	-0.845	-0.915	6.394	36.531	36.531	0.000	0.000	0.000	0.000
156	A	175	SER	0	-0.015	0.002	7.662	-4.090	-4.090	0.000	0.000	0.000	0.000
157	A	176	VAL	0	0.005	0.002	8.584	1.782	1.782	0.000	0.000	0.000	0.000
158	A	177	HIS	0	-0.043	-0.024	7.895	-2.056	-2.056	0.000	0.000	0.000	0.000
159	A	178	VAL	0	0.042	0.025	12.234	0.322	0.322	0.000	0.000	0.000	0.000
160	A	179	ARG	1	0.836	0.926	12.063	-18.946	-18.946	0.000	0.000	0.000	0.000
161	A	180	LEU	0	0.040	0.010	16.595	-0.293	-0.293	0.000	0.000	0.000	0.000
162	A	181	ARG	1	0.973	0.978	20.282	-11.479	-11.479	0.000	0.000	0.000	0.000
163	A	182	GLU	-1	-0.787	-0.899	21.919	11.693	11.693	0.000	0.000	0.000	0.000
164	A	183	HIS	1	0.824	0.897	20.173	-12.324	-12.324	0.000	0.000	0.000	0.000
165	A	184	ASP	-1	-0.728	-0.847	16.456	15.629	15.629	0.000	0.000	0.000	0.000
166	A	185	GLY	0	0.016	0.031	17.491	0.569	0.569	0.000	0.000	0.000	0.000
167	A	186	ARG	1	0.910	0.933	15.828	-15.597	-15.597	0.000	0.000	0.000	0.000
168	A	187	ASP	-1	-0.807	-0.878	17.672	13.282	13.282	0.000	0.000	0.000	0.000
169	A	188	GLY	0	0.021	-0.001	15.440	0.236	0.236	0.000	0.000	0.000	0.000
170	A	189	VAL	0	-0.032	-0.008	12.950	-0.295	-0.295	0.000	0.000	0.000	0.000
171	A	190	VAL	0	-0.010	0.005	7.670	0.465	0.465	0.000	0.000	0.000	0.000
172	A	191	ILE	0	0.033	0.015	5.890	-1.769	-1.769	0.000	0.000	0.000	0.000
173	A	192	SER	0	-0.070	-0.044	4.284	1.863	2.009	-0.001	-0.064	-0.081	0.000
174	A	193	ARG	1	1.004	1.026	1.877	-89.126	-89.699	14.402	-7.044	-6.785	0.027

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:GLU)