FMO DATABASE

FMODB ID: JQGL9

Calculation Name: 3GMG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GMG

Chain ID: A

ChEMBL ID:

UniProt ID: P9WFG3

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptAll
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	143
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1117611.192161
FMO2-HF: Nuclear repulsion	1066248.730232
FMO2-HF: Total energy	-51362.461929
FMO2-MP2: Total energy	-51512.414507

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:149:ALA)

Summations of interaction energy for fragment #1(A:149:ALA)

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.
-2.611	0.0090000000000002	0.039	-1.112	-1.546	0.002

Interaction energy analysis for fragmet #1(A:149:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.067 / q_NPA : 0.026

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	151	LEU	0	0.063	0.030	3.295	-3.011	-1.087	0.013	-0.932	-1.005	0.002
4	A	152	ALA	0	0.040	0.033	3.378	-0.358	0.179	0.027	-0.145	-0.419	0.000
5	A	153	ALA	0	0.062	0.029	4.522	0.488	0.647	-0.001	-0.035	-0.122	0.000
6	A	154	LEU	0	-0.041	-0.022	6.560	0.312	0.312	0.000	0.000	0.000	0.000
7	A	155	SER	0	0.006	-0.015	7.565	0.135	0.135	0.000	0.000	0.000	0.000
8	A	156	ILE	0	0.001	0.004	7.736	0.079	0.079	0.000	0.000	0.000	0.000
9	A	157	LEU	0	0.007	0.015	10.531	0.093	0.093	0.000	0.000	0.000	0.000
10	A	158	VAL	0	-0.045	-0.028	12.545	0.054	0.054	0.000	0.000	0.000	0.000
11	A	159	GLY	0	0.017	0.008	13.790	0.032	0.032	0.000	0.000	0.000	0.000
12	A	160	ALA	0	-0.030	-0.012	12.154	0.022	0.022	0.000	0.000	0.000	0.000
13	A	161	VAL	0	-0.003	-0.009	9.118	0.000	0.000	0.000	0.000	0.000	0.000
14	A	162	GLY	0	0.029	0.022	12.607	0.009	0.009	0.000	0.000	0.000	0.000
15	A	163	ALA	0	-0.025	-0.016	11.524	-0.101	-0.101	0.000	0.000	0.000	0.000
16	A	164	THR	0	-0.038	-0.053	12.425	0.060	0.060	0.000	0.000	0.000	0.000
17	A	165	GLY	0	0.028	0.021	12.997	-0.071	-0.071	0.000	0.000	0.000	0.000
18	A	166	PRO	0	0.055	0.038	15.421	0.027	0.027	0.000	0.000	0.000	0.000
19	A	167	GLY	0	0.053	0.018	18.345	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	168	VAL	0	-0.026	-0.015	20.963	0.015	0.015	0.000	0.000	0.000	0.000
21	A	169	MET	0	-0.009	0.005	23.597	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	170	ILE	0	0.006	-0.010	26.175	0.008	0.008	0.000	0.000	0.000	0.000
23	A	171	THR	0	-0.019	-0.002	29.008	0.000	0.000	0.000	0.000	0.000	0.000
24	A	172	ILE	0	-0.006	-0.010	31.749	0.004	0.004	0.000	0.000	0.000	0.000
25	A	173	ASP	-1	-0.835	-0.909	34.398	-0.057	-0.057	0.000	0.000	0.000	0.000
26	A	174	ASP	-1	-0.739	-0.885	37.849	-0.045	-0.045	0.000	0.000	0.000	0.000
27	A	175	PRO	0	0.003	0.005	40.340	0.001	0.001	0.000	0.000	0.000	0.000
28	A	176	GLY	0	-0.023	0.029	43.714	0.002	0.002	0.000	0.000	0.000	0.000
29	A	177	PRO	0	-0.033	-0.023	41.690	0.001	0.001	0.000	0.000	0.000	0.000
30	A	178	GLY	0	-0.012	-0.047	42.049	0.003	0.003	0.000	0.000	0.000	0.000
31	A	179	VAL	0	-0.059	-0.041	35.954	0.001	0.001	0.000	0.000	0.000	0.000
32	A	180	ALA	0	0.018	0.015	38.220	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	181	PRO	0	0.003	-0.013	35.223	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	182	GLU	-1	-0.867	-0.942	34.101	-0.039	-0.039	0.000	0.000	0.000	0.000
35	A	183	VAL	0	0.038	0.025	34.305	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	184	MET	0	0.001	0.006	30.102	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	185	ILE	0	-0.044	-0.026	29.961	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	186	ASP	-1	-0.892	-0.942	29.704	-0.050	-0.050	0.000	0.000	0.000	0.000
39	A	187	VAL	0	-0.003	-0.005	27.850	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	188	ILE	0	-0.025	-0.012	24.569	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	189	ASN	0	0.002	-0.008	25.390	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	190	GLU	-1	-0.810	-0.899	26.912	-0.065	-0.065	0.000	0.000	0.000	0.000
43	A	191	LEU	0	-0.009	-0.011	23.350	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	192	ARG	1	0.842	0.912	22.143	0.066	0.066	0.000	0.000	0.000	0.000
45	A	193	ALA	0	-0.033	-0.010	22.503	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	194	ALA	0	-0.044	-0.015	24.005	0.002	0.002	0.000	0.000	0.000	0.000
47	A	195	GLY	0	-0.005	0.003	20.050	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	196	ALA	0	-0.046	-0.024	18.380	-0.023	-0.023	0.000	0.000	0.000	0.000
49	A	197	GLU	-1	-0.963	-0.973	12.976	-0.358	-0.358	0.000	0.000	0.000	0.000
50	A	198	ALA	0	-0.067	-0.037	14.582	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	199	ILE	0	0.027	0.013	16.614	0.010	0.010	0.000	0.000	0.000	0.000
52	A	200	GLN	0	-0.019	-0.023	20.115	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	201	ILE	0	0.020	0.016	22.013	0.004	0.004	0.000	0.000	0.000	0.000
54	A	202	ASN	0	0.019	0.019	24.347	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	203	ASP	-1	-0.678	-0.816	27.878	-0.069	-0.069	0.000	0.000	0.000	0.000
56	A	204	ALA	0	-0.024	-0.013	30.561	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	205	HIS	0	-0.033	-0.009	32.171	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	206	ARG	1	0.813	0.906	29.028	0.062	0.062	0.000	0.000	0.000	0.000
59	A	207	SER	0	0.042	0.008	24.034	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	208	VAL	0	-0.037	-0.019	24.017	0.003	0.003	0.000	0.000	0.000	0.000
61	A	209	ARG	1	0.814	0.915	13.251	0.299	0.299	0.000	0.000	0.000	0.000
62	A	210	VAL	0	0.023	0.003	20.764	0.015	0.015	0.000	0.000	0.000	0.000
63	A	211	GLY	0	0.043	0.006	19.331	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	212	VAL	0	-0.014	-0.011	20.175	0.006	0.006	0.000	0.000	0.000	0.000
65	A	213	ASP	-1	-0.827	-0.895	21.933	-0.040	-0.040	0.000	0.000	0.000	0.000
66	A	214	THR	0	-0.056	-0.041	23.750	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	215	TRP	0	-0.016	0.001	25.611	0.002	0.002	0.000	0.000	0.000	0.000
68	A	216	VAL	0	0.012	-0.008	29.396	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	217	VAL	0	0.002	0.010	32.092	0.004	0.004	0.000	0.000	0.000	0.000
70	A	218	GLY	0	-0.002	0.004	35.699	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	219	VAL	0	0.011	0.000	38.588	0.002	0.002	0.000	0.000	0.000	0.000
72	A	220	PRO	0	0.053	0.035	39.426	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	221	GLY	0	0.035	0.016	39.288	0.002	0.002	0.000	0.000	0.000	0.000
74	A	222	SER	0	-0.059	-0.029	37.863	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	223	LEU	0	0.000	0.020	33.992	0.003	0.003	0.000	0.000	0.000	0.000
76	A	224	THR	0	-0.029	-0.019	32.720	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	225	VAL	0	0.043	0.012	27.299	0.002	0.002	0.000	0.000	0.000	0.000
78	A	226	ASP	-1	-0.756	-0.836	24.673	-0.074	-0.074	0.000	0.000	0.000	0.000
79	A	227	THR	0	-0.096	-0.057	27.815	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	228	LYS	1	0.888	0.944	24.622	0.097	0.097	0.000	0.000	0.000	0.000
81	A	229	VAL	0	0.011	0.008	30.986	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	230	LEU	0	-0.025	-0.006	28.858	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	231	SER	0	-0.052	-0.033	33.516	0.004	0.004	0.000	0.000	0.000	0.000
84	A	232	PRO	0	-0.019	0.023	35.083	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	233	PRO	0	-0.009	-0.014	35.279	0.002	0.002	0.000	0.000	0.000	0.000
86	A	234	TYR	0	0.002	-0.024	31.358	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	235	SER	0	-0.025	-0.025	28.377	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	236	ILE	0	0.000	0.002	24.994	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	237	LEU	0	-0.012	0.003	21.788	0.001	0.001	0.000	0.000	0.000	0.000
90	A	238	ALA	0	0.013	-0.007	20.246	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	239	ILE	0	0.001	0.017	14.614	0.001	0.001	0.000	0.000	0.000	0.000
92	A	240	GLY	0	0.047	0.001	17.468	0.005	0.005	0.000	0.000	0.000	0.000
93	A	241	ASP	-1	-0.787	-0.878	18.418	-0.138	-0.138	0.000	0.000	0.000	0.000
94	A	242	PRO	0	-0.013	0.004	20.735	0.014	0.014	0.000	0.000	0.000	0.000
95	A	243	PRO	0	0.006	-0.002	23.645	0.010	0.010	0.000	0.000	0.000	0.000
96	A	244	THR	0	-0.012	-0.028	23.313	0.013	0.013	0.000	0.000	0.000	0.000
97	A	245	LEU	0	-0.043	-0.020	20.799	0.009	0.009	0.000	0.000	0.000	0.000
98	A	246	ALA	0	0.002	-0.010	25.033	0.008	0.008	0.000	0.000	0.000	0.000
99	A	247	ALA	0	-0.028	0.001	28.218	0.008	0.008	0.000	0.000	0.000	0.000
100	A	248	ALA	0	0.013	0.007	27.603	0.007	0.007	0.000	0.000	0.000	0.000
101	A	249	MET	0	-0.031	-0.003	28.090	0.005	0.005	0.000	0.000	0.000	0.000
102	A	250	ASN	0	-0.061	-0.040	31.128	0.007	0.007	0.000	0.000	0.000	0.000
103	A	251	ILE	0	0.001	0.024	31.040	0.004	0.004	0.000	0.000	0.000	0.000
104	A	252	PRO	0	-0.008	-0.007	34.954	0.001	0.001	0.000	0.000	0.000	0.000
105	A	253	GLY	0	-0.048	-0.026	38.251	0.001	0.001	0.000	0.000	0.000	0.000
106	A	254	GLY	0	0.044	0.032	35.319	0.002	0.002	0.000	0.000	0.000	0.000
107	A	255	ALA	0	0.028	-0.001	33.010	0.002	0.002	0.000	0.000	0.000	0.000
108	A	256	GLN	0	-0.021	-0.030	34.694	0.005	0.005	0.000	0.000	0.000	0.000
109	A	257	ASP	-1	-0.770	-0.886	36.216	-0.044	-0.044	0.000	0.000	0.000	0.000
110	A	258	GLY	0	-0.051	-0.020	38.295	0.003	0.003	0.000	0.000	0.000	0.000
111	A	259	VAL	0	-0.001	-0.002	35.741	0.002	0.002	0.000	0.000	0.000	0.000
112	A	260	LYS	1	0.821	0.909	39.018	0.052	0.052	0.000	0.000	0.000	0.000
113	A	261	ARG	1	0.816	0.909	40.347	0.040	0.040	0.000	0.000	0.000	0.000
114	A	262	VAL	0	-0.036	-0.007	41.359	0.002	0.002	0.000	0.000	0.000	0.000
115	A	263	GLY	0	-0.009	0.006	44.382	0.000	0.000	0.000	0.000	0.000	0.000
116	A	264	GLY	0	0.011	0.015	40.537	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	265	ARG	1	0.774	0.861	39.219	0.059	0.059	0.000	0.000	0.000	0.000
118	A	266	MET	0	0.030	0.018	32.559	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	267	VAL	0	-0.026	-0.008	33.061	0.003	0.003	0.000	0.000	0.000	0.000
120	A	268	VAL	0	0.009	0.000	28.804	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	269	GLN	0	-0.048	-0.016	27.817	0.009	0.009	0.000	0.000	0.000	0.000
122	A	270	GLN	0	0.040	0.011	25.822	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	271	ALA	0	0.001	0.003	23.504	0.007	0.007	0.000	0.000	0.000	0.000
124	A	272	ASP	-1	-0.872	-0.938	21.419	-0.178	-0.178	0.000	0.000	0.000	0.000
125	A	273	ARG	1	0.740	0.828	17.648	0.265	0.265	0.000	0.000	0.000	0.000
126	A	274	VAL	0	-0.024	0.008	18.740	0.024	0.024	0.000	0.000	0.000	0.000
127	A	275	ASP	-1	-0.757	-0.824	17.175	-0.336	-0.336	0.000	0.000	0.000	0.000
128	A	276	VAL	0	-0.019	-0.009	16.297	0.030	0.030	0.000	0.000	0.000	0.000
129	A	277	THR	0	0.023	-0.004	16.102	-0.030	-0.030	0.000	0.000	0.000	0.000
130	A	278	ALA	0	-0.013	0.010	17.799	0.002	0.002	0.000	0.000	0.000	0.000
131	A	279	LEU	0	-0.007	0.007	15.451	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	280	ARG	1	0.761	0.872	17.964	0.110	0.110	0.000	0.000	0.000	0.000
133	A	281	GLN	0	-0.030	-0.027	19.305	0.005	0.005	0.000	0.000	0.000	0.000
134	A	282	PRO	0	-0.035	0.001	18.554	0.006	0.006	0.000	0.000	0.000	0.000
135	A	283	LYS	1	0.943	0.953	21.402	0.029	0.029	0.000	0.000	0.000	0.000
136	A	284	GLN	0	0.002	-0.004	23.534	0.000	0.000	0.000	0.000	0.000	0.000
137	A	285	HIS	0	-0.002	-0.004	20.880	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	286	GLN	0	0.000	0.008	24.906	0.007	0.007	0.000	0.000	0.000	0.000
139	A	287	TYR	0	-0.002	-0.011	27.321	0.003	0.003	0.000	0.000	0.000	0.000
140	A	288	ALA	0	-0.014	0.008	23.433	0.006	0.006	0.000	0.000	0.000	0.000
141	A	289	GLN	0	0.003	-0.008	21.029	0.002	0.002	0.000	0.000	0.000	0.000
142	A	290	PRO	0	-0.026	-0.002	16.215	0.000	0.000	0.000	0.000	0.000	0.000
143	A	291	VAL	0	0.031	0.018	16.894	0.024	0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:149:ALA)