FMO DATABASE

FMODB ID: NNQ9Q

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	OptHSide
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	-1115879.177095
FMO2-HF: Nuclear repulsion	1064516.773473
FMO2-HF: Total energy	-51362.403622
FMO2-MP2: Total energy	-51512.382477

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.
-3.994	-1.029	0.049	-1.298	-1.714	0.004

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 : 0.053 / q_NPA : 0.021

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	0.058	0.022	3.195	-3.828	-1.552	0.028	-1.131	-1.173	0.004
4	A	152	ALA	0	0.049	0.037	3.199	-0.666	-0.144	0.022	-0.129	-0.413	0.000
5	A	153	ALA	0	0.048	0.030	4.541	0.442	0.609	-0.001	-0.038	-0.128	0.000
6	A	154	LEU	0	-0.028	-0.019	6.510	0.272	0.272	0.000	0.000	0.000	0.000
7	A	155	SER	0	0.005	-0.016	7.476	0.098	0.098	0.000	0.000	0.000	0.000
8	A	156	ILE	0	0.005	0.003	7.917	0.063	0.063	0.000	0.000	0.000	0.000
9	A	157	LEU	0	-0.010	0.003	10.554	0.086	0.086	0.000	0.000	0.000	0.000
10	A	158	VAL	0	-0.047	-0.026	12.377	0.044	0.044	0.000	0.000	0.000	0.000
11	A	159	GLY	0	0.004	0.002	13.918	0.029	0.029	0.000	0.000	0.000	0.000
12	A	160	ALA	0	-0.031	-0.013	11.713	0.021	0.021	0.000	0.000	0.000	0.000
13	A	161	VAL	0	-0.006	-0.008	9.119	0.007	0.007	0.000	0.000	0.000	0.000
14	A	162	GLY	0	0.024	0.020	12.542	0.009	0.009	0.000	0.000	0.000	0.000
15	A	163	ALA	0	-0.031	-0.019	11.741	-0.094	-0.094	0.000	0.000	0.000	0.000
16	A	164	THR	0	-0.016	-0.039	12.547	0.059	0.059	0.000	0.000	0.000	0.000
17	A	165	GLY	0	0.037	0.023	13.173	-0.073	-0.073	0.000	0.000	0.000	0.000
18	A	166	PRO	0	0.047	0.035	15.572	0.030	0.030	0.000	0.000	0.000	0.000
19	A	167	GLY	0	0.063	0.020	18.553	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	168	VAL	0	-0.038	-0.018	21.150	0.014	0.014	0.000	0.000	0.000	0.000
21	A	169	MET	0	-0.016	-0.001	23.887	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	170	ILE	0	0.005	0.001	26.465	0.008	0.008	0.000	0.000	0.000	0.000
23	A	171	THR	0	-0.020	-0.006	29.305	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	172	ILE	0	0.003	-0.003	32.281	0.003	0.003	0.000	0.000	0.000	0.000
25	A	173	ASP	-1	-0.850	-0.916	34.864	-0.054	-0.054	0.000	0.000	0.000	0.000
26	A	174	ASP	-1	-0.740	-0.891	38.221	-0.043	-0.043	0.000	0.000	0.000	0.000
27	A	175	PRO	0	0.021	0.006	40.390	0.001	0.001	0.000	0.000	0.000	0.000
28	A	176	GLY	0	-0.030	0.031	43.769	0.002	0.002	0.000	0.000	0.000	0.000
29	A	177	PRO	0	-0.033	-0.019	41.836	0.002	0.002	0.000	0.000	0.000	0.000
30	A	178	GLY	0	-0.010	-0.051	42.350	0.003	0.003	0.000	0.000	0.000	0.000
31	A	179	VAL	0	-0.070	-0.039	36.303	0.001	0.001	0.000	0.000	0.000	0.000
32	A	180	ALA	0	0.015	0.011	38.810	0.000	0.000	0.000	0.000	0.000	0.000
33	A	181	PRO	0	0.016	-0.005	35.376	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	182	GLU	-1	-0.868	-0.944	34.415	-0.034	-0.034	0.000	0.000	0.000	0.000
35	A	183	VAL	0	0.021	0.021	34.811	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	184	MET	0	0.009	0.011	30.345	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	185	ILE	0	-0.049	-0.033	30.290	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	186	ASP	-1	-0.890	-0.943	30.001	-0.049	-0.049	0.000	0.000	0.000	0.000
39	A	187	VAL	0	-0.013	-0.005	28.118	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	188	ILE	0	-0.036	-0.015	24.725	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	189	ASN	0	0.005	-0.010	25.616	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	190	GLU	-1	-0.789	-0.883	27.061	-0.069	-0.069	0.000	0.000	0.000	0.000
43	A	191	LEU	0	-0.031	-0.022	23.683	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	192	ARG	1	0.877	0.932	22.095	0.063	0.063	0.000	0.000	0.000	0.000
45	A	193	ALA	0	-0.031	-0.002	22.754	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	194	ALA	0	-0.050	-0.020	24.203	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	195	GLY	0	0.004	0.003	20.334	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	196	ALA	0	-0.064	-0.024	18.727	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	197	GLU	-1	-0.952	-0.977	13.695	-0.381	-0.381	0.000	0.000	0.000	0.000
50	A	198	ALA	0	-0.077	-0.042	15.021	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	199	ILE	0	0.021	0.008	17.020	0.009	0.009	0.000	0.000	0.000	0.000
52	A	200	GLN	0	-0.020	-0.022	20.619	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	201	ILE	0	0.020	0.013	22.431	0.001	0.001	0.000	0.000	0.000	0.000
54	A	202	ASN	0	0.040	0.030	24.713	0.002	0.002	0.000	0.000	0.000	0.000
55	A	203	ASP	-1	-0.683	-0.818	28.087	-0.058	-0.058	0.000	0.000	0.000	0.000
56	A	204	ALA	0	-0.019	-0.010	30.894	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	205	HIS	0	-0.033	-0.018	32.328	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	206	ARG	1	0.830	0.911	29.244	0.052	0.052	0.000	0.000	0.000	0.000
59	A	207	SER	0	0.041	0.011	24.314	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	208	VAL	0	-0.039	-0.017	24.567	0.005	0.005	0.000	0.000	0.000	0.000
61	A	209	ARG	1	0.842	0.922	13.740	0.246	0.246	0.000	0.000	0.000	0.000
62	A	210	VAL	0	0.009	-0.004	21.245	0.016	0.016	0.000	0.000	0.000	0.000
63	A	211	GLY	0	0.030	-0.007	19.808	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	212	VAL	0	-0.027	-0.018	20.551	0.004	0.004	0.000	0.000	0.000	0.000
65	A	213	ASP	-1	-0.827	-0.894	22.251	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	214	THR	0	-0.057	-0.046	24.308	0.000	0.000	0.000	0.000	0.000	0.000
67	A	215	TRP	0	-0.015	0.002	26.050	0.000	0.000	0.000	0.000	0.000	0.000
68	A	216	VAL	0	0.017	-0.010	29.835	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	217	VAL	0	0.008	0.008	32.302	0.003	0.003	0.000	0.000	0.000	0.000
70	A	218	GLY	0	-0.003	0.003	35.900	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	219	VAL	0	0.011	-0.004	38.750	0.002	0.002	0.000	0.000	0.000	0.000
72	A	220	PRO	0	0.058	0.037	39.795	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	221	GLY	0	0.031	0.012	39.847	0.002	0.002	0.000	0.000	0.000	0.000
74	A	222	SER	0	-0.047	-0.018	38.241	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	223	LEU	0	-0.002	0.021	34.335	0.003	0.003	0.000	0.000	0.000	0.000
76	A	224	THR	0	-0.047	-0.025	32.942	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	225	VAL	0	0.042	0.013	27.648	0.002	0.002	0.000	0.000	0.000	0.000
78	A	226	ASP	-1	-0.746	-0.832	25.260	-0.051	-0.051	0.000	0.000	0.000	0.000
79	A	227	THR	0	-0.092	-0.059	28.307	0.001	0.001	0.000	0.000	0.000	0.000
80	A	228	LYS	1	0.888	0.946	24.928	0.071	0.071	0.000	0.000	0.000	0.000
81	A	229	VAL	0	0.001	0.008	31.074	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	230	LEU	0	-0.045	-0.019	29.423	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	231	SER	0	-0.039	-0.041	34.015	0.004	0.004	0.000	0.000	0.000	0.000
84	A	232	PRO	0	-0.027	0.027	35.700	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	233	PRO	0	0.001	-0.020	35.398	0.002	0.002	0.000	0.000	0.000	0.000
86	A	234	TYR	0	0.000	-0.010	31.497	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	235	SER	0	-0.033	-0.019	28.269	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	236	ILE	0	-0.003	-0.008	25.222	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	237	LEU	0	-0.022	0.004	21.956	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	238	ALA	0	0.037	0.001	20.684	0.001	0.001	0.000	0.000	0.000	0.000
91	A	239	ILE	0	-0.010	0.018	14.871	0.002	0.002	0.000	0.000	0.000	0.000
92	A	240	GLY	0	0.062	0.014	17.980	0.003	0.003	0.000	0.000	0.000	0.000
93	A	241	ASP	-1	-0.796	-0.880	18.890	-0.164	-0.164	0.000	0.000	0.000	0.000
94	A	242	PRO	0	-0.006	0.002	21.064	0.017	0.017	0.000	0.000	0.000	0.000
95	A	243	PRO	0	0.016	0.002	23.908	0.013	0.013	0.000	0.000	0.000	0.000
96	A	244	THR	0	-0.029	-0.034	23.824	0.016	0.016	0.000	0.000	0.000	0.000
97	A	245	LEU	0	-0.028	-0.011	21.225	0.011	0.011	0.000	0.000	0.000	0.000
98	A	246	ALA	0	-0.002	-0.014	25.619	0.010	0.010	0.000	0.000	0.000	0.000
99	A	247	ALA	0	-0.023	-0.004	28.848	0.009	0.009	0.000	0.000	0.000	0.000
100	A	248	ALA	0	-0.003	-0.003	28.026	0.007	0.007	0.000	0.000	0.000	0.000
101	A	249	MET	0	-0.017	-0.002	28.324	0.006	0.006	0.000	0.000	0.000	0.000
102	A	250	ASN	0	-0.076	-0.038	31.540	0.009	0.009	0.000	0.000	0.000	0.000
103	A	251	ILE	0	-0.019	0.020	31.412	0.004	0.004	0.000	0.000	0.000	0.000
104	A	252	PRO	0	-0.023	-0.018	35.381	0.001	0.001	0.000	0.000	0.000	0.000
105	A	253	GLY	0	-0.053	-0.035	38.231	0.001	0.001	0.000	0.000	0.000	0.000
106	A	254	GLY	0	0.041	0.038	35.417	0.002	0.002	0.000	0.000	0.000	0.000
107	A	255	ALA	0	0.001	-0.016	33.144	0.003	0.003	0.000	0.000	0.000	0.000
108	A	256	GLN	0	-0.027	-0.041	34.830	0.005	0.005	0.000	0.000	0.000	0.000
109	A	257	ASP	-1	-0.786	-0.897	36.391	-0.046	-0.046	0.000	0.000	0.000	0.000
110	A	258	GLY	0	-0.038	-0.021	38.580	0.003	0.003	0.000	0.000	0.000	0.000
111	A	259	VAL	0	-0.002	-0.005	35.956	0.002	0.002	0.000	0.000	0.000	0.000
112	A	260	LYS	1	0.840	0.930	39.035	0.055	0.055	0.000	0.000	0.000	0.000
113	A	261	ARG	1	0.899	0.959	40.943	0.040	0.040	0.000	0.000	0.000	0.000
114	A	262	VAL	0	-0.052	-0.014	41.634	0.003	0.003	0.000	0.000	0.000	0.000
115	A	263	GLY	0	-0.012	0.005	44.511	0.001	0.001	0.000	0.000	0.000	0.000
116	A	264	GLY	0	0.013	0.014	40.699	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	265	ARG	1	0.788	0.875	39.459	0.058	0.058	0.000	0.000	0.000	0.000
118	A	266	MET	0	0.021	0.014	32.761	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	267	VAL	0	-0.031	-0.007	33.196	0.002	0.002	0.000	0.000	0.000	0.000
120	A	268	VAL	0	0.022	0.007	29.077	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	269	GLN	0	-0.053	-0.027	28.010	0.009	0.009	0.000	0.000	0.000	0.000
122	A	270	GLN	0	0.042	0.016	26.028	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	271	ALA	0	-0.005	-0.003	23.531	0.007	0.007	0.000	0.000	0.000	0.000
124	A	272	ASP	-1	-0.851	-0.927	21.593	-0.194	-0.194	0.000	0.000	0.000	0.000
125	A	273	ARG	1	0.732	0.823	17.864	0.255	0.255	0.000	0.000	0.000	0.000
126	A	274	VAL	0	-0.016	0.010	18.828	0.025	0.025	0.000	0.000	0.000	0.000
127	A	275	ASP	-1	-0.778	-0.841	17.428	-0.328	-0.328	0.000	0.000	0.000	0.000
128	A	276	VAL	0	-0.015	0.002	16.682	0.032	0.032	0.000	0.000	0.000	0.000
129	A	277	THR	0	0.017	-0.011	16.363	-0.029	-0.029	0.000	0.000	0.000	0.000
130	A	278	ALA	0	-0.022	0.006	18.184	0.010	0.010	0.000	0.000	0.000	0.000
131	A	279	LEU	0	-0.005	0.009	15.323	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	280	ARG	1	0.779	0.874	17.765	0.075	0.075	0.000	0.000	0.000	0.000
133	A	281	GLN	0	-0.043	-0.023	18.998	0.010	0.010	0.000	0.000	0.000	0.000
134	A	282	PRO	0	-0.024	0.005	18.712	0.002	0.002	0.000	0.000	0.000	0.000
135	A	283	LYS	1	0.941	0.955	21.659	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	284	GLN	0	0.000	0.000	23.456	0.002	0.002	0.000	0.000	0.000	0.000
137	A	285	HIS	0	-0.006	-0.005	21.138	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	286	GLN	0	0.006	0.006	25.129	0.005	0.005	0.000	0.000	0.000	0.000
139	A	287	TYR	0	-0.008	-0.021	27.396	0.002	0.002	0.000	0.000	0.000	0.000
140	A	288	ALA	0	-0.007	0.014	23.386	0.007	0.007	0.000	0.000	0.000	0.000
141	A	289	GLN	0	0.007	-0.001	21.724	0.006	0.006	0.000	0.000	0.000	0.000
142	A	290	PRO	0	-0.017	-0.006	16.786	0.000	0.000	0.000	0.000	0.000	0.000
143	A	291	VAL	0	0.023	0.015	17.112	0.019	0.019	0.000	0.000	0.000	0.000

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