FMO DATABASE

FMODB ID: 7634K

Calculation Name: 2GQQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GQQ

Chain ID: A

ChEMBL ID:

UniProt ID: P0ACJ0

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	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	153
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1341019.639077
FMO2-HF: Nuclear repulsion	1279544.071899
FMO2-HF: Total energy	-61475.567178
FMO2-MP2: Total energy	-61655.883589

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:LEU)

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

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.
-2.265	3.617	1.725	-2.806	-4.802	0.014

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / 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	14	ARG	1	0.876	0.906	3.400	0.316	3.016	0.021	-1.501	-1.220	0.004
4	A	15	ILE	0	0.053	0.029	5.539	0.509	0.509	0.000	0.000	0.000	0.000
5	A	16	ASP	-1	-0.726	-0.855	5.087	-1.113	-1.113	0.000	0.000	0.000	0.000
6	A	17	ARG	1	0.878	0.946	2.603	-3.646	-2.444	0.918	-0.484	-1.636	0.005
7	A	18	ASN	0	0.027	0.010	6.813	0.030	0.030	0.000	0.000	0.000	0.000
8	A	19	ILE	0	0.022	0.029	9.681	0.046	0.046	0.000	0.000	0.000	0.000
9	A	20	LEU	0	0.056	0.024	5.670	0.041	0.041	0.000	0.000	0.000	0.000
10	A	21	ASN	0	0.010	0.001	9.775	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	22	GLU	-1	-0.780	-0.875	11.833	0.131	0.131	0.000	0.000	0.000	0.000
12	A	23	LEU	0	0.032	0.012	12.342	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	24	GLN	0	-0.003	0.004	12.555	0.001	0.001	0.000	0.000	0.000	0.000
14	A	25	LYS	1	0.739	0.887	15.491	-0.192	-0.192	0.000	0.000	0.000	0.000
15	A	26	ASP	-1	-0.827	-0.928	17.710	0.149	0.149	0.000	0.000	0.000	0.000
16	A	27	GLY	0	0.048	0.044	18.399	0.012	0.012	0.000	0.000	0.000	0.000
17	A	28	ARG	1	0.763	0.855	19.342	-0.229	-0.229	0.000	0.000	0.000	0.000
18	A	29	ILE	0	0.008	0.023	18.150	-0.026	-0.026	0.000	0.000	0.000	0.000
19	A	30	SER	0	0.048	0.025	21.132	0.002	0.002	0.000	0.000	0.000	0.000
20	A	31	ASN	0	0.049	0.005	19.708	0.004	0.004	0.000	0.000	0.000	0.000
21	A	32	VAL	0	0.025	0.014	19.567	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	33	GLU	-1	-0.836	-0.905	21.476	0.021	0.021	0.000	0.000	0.000	0.000
23	A	34	LEU	0	-0.020	-0.021	15.932	0.003	0.003	0.000	0.000	0.000	0.000
24	A	35	SER	0	-0.006	0.001	16.306	0.008	0.008	0.000	0.000	0.000	0.000
25	A	36	LYS	1	0.885	0.952	17.616	-0.036	-0.036	0.000	0.000	0.000	0.000
26	A	37	ARG	1	0.792	0.874	18.571	-0.118	-0.118	0.000	0.000	0.000	0.000
27	A	38	VAL	0	-0.032	-0.022	14.185	0.022	0.022	0.000	0.000	0.000	0.000
28	A	39	GLY	0	-0.009	0.010	14.657	-0.032	-0.032	0.000	0.000	0.000	0.000
29	A	40	LEU	0	-0.024	-0.010	12.751	-0.065	-0.065	0.000	0.000	0.000	0.000
30	A	41	SER	0	0.000	-0.009	17.255	0.023	0.023	0.000	0.000	0.000	0.000
31	A	42	PRO	0	0.005	0.004	18.592	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	43	THR	0	0.046	0.004	19.317	0.009	0.009	0.000	0.000	0.000	0.000
33	A	44	PRO	0	-0.008	-0.006	17.521	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	45	CYS	0	-0.020	-0.008	12.308	-0.106	-0.106	0.000	0.000	0.000	0.000
35	A	46	LEU	0	-0.023	0.004	14.675	0.040	0.040	0.000	0.000	0.000	0.000
36	A	47	GLU	-1	-0.786	-0.883	14.052	-0.149	-0.149	0.000	0.000	0.000	0.000
37	A	48	ARG	1	0.821	0.873	5.792	1.824	1.824	0.000	0.000	0.000	0.000
38	A	49	VAL	0	0.018	0.007	9.736	0.050	0.050	0.000	0.000	0.000	0.000
39	A	50	ARG	1	0.912	0.944	11.106	-0.108	-0.108	0.000	0.000	0.000	0.000
40	A	51	ARG	1	0.761	0.855	3.080	3.360	3.738	0.009	-0.136	-0.251	0.000
41	A	52	LEU	0	-0.019	-0.016	5.848	0.229	0.229	0.000	0.000	0.000	0.000
42	A	53	GLU	-1	-0.800	-0.903	8.293	0.564	0.564	0.000	0.000	0.000	0.000
43	A	54	ARG	1	0.902	0.962	11.390	-0.181	-0.181	0.000	0.000	0.000	0.000
44	A	55	GLN	0	-0.037	-0.005	6.384	-0.082	-0.082	0.000	0.000	0.000	0.000
45	A	56	GLY	0	0.089	0.044	9.500	0.058	0.058	0.000	0.000	0.000	0.000
46	A	57	PHE	0	-0.080	-0.030	2.691	-2.721	-1.119	0.777	-0.685	-1.695	0.005
47	A	58	ILE	0	-0.079	-0.032	8.117	-0.143	-0.143	0.000	0.000	0.000	0.000
48	A	59	GLN	0	0.014	-0.012	11.537	-0.162	-0.162	0.000	0.000	0.000	0.000
49	A	60	GLY	0	0.037	0.032	14.002	-0.080	-0.080	0.000	0.000	0.000	0.000
50	A	61	TYR	0	-0.060	-0.034	15.044	0.040	0.040	0.000	0.000	0.000	0.000
51	A	62	THR	0	0.071	0.034	18.680	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	63	ALA	0	-0.020	-0.006	21.675	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	64	LEU	0	-0.003	0.008	21.732	0.007	0.007	0.000	0.000	0.000	0.000
54	A	65	LEU	0	0.023	0.007	25.630	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	66	ASN	0	0.023	0.005	29.444	0.012	0.012	0.000	0.000	0.000	0.000
56	A	67	PRO	0	0.045	0.021	30.158	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	68	HIS	0	-0.021	-0.016	33.102	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	69	TYR	0	-0.088	-0.041	35.133	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	70	LEU	0	0.010	0.005	32.606	0.000	0.000	0.000	0.000	0.000	0.000
60	A	71	ASP	-1	-0.875	-0.923	36.735	0.104	0.104	0.000	0.000	0.000	0.000
61	A	72	ALA	0	-0.038	-0.037	33.721	0.002	0.002	0.000	0.000	0.000	0.000
62	A	73	SER	0	-0.001	-0.007	34.563	0.005	0.005	0.000	0.000	0.000	0.000
63	A	74	LEU	0	-0.041	0.004	36.198	0.000	0.000	0.000	0.000	0.000	0.000
64	A	75	LEU	0	-0.029	-0.010	29.618	0.006	0.006	0.000	0.000	0.000	0.000
65	A	76	VAL	0	-0.024	-0.021	33.534	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	77	PHE	0	0.023	0.008	27.188	0.012	0.012	0.000	0.000	0.000	0.000
67	A	78	VAL	0	-0.034	-0.025	32.181	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	79	GLU	-1	-0.797	-0.855	32.174	0.141	0.141	0.000	0.000	0.000	0.000
69	A	80	ILE	0	-0.012	-0.014	32.953	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	81	THR	0	0.023	0.013	33.510	0.008	0.008	0.000	0.000	0.000	0.000
71	A	82	LEU	0	-0.019	-0.013	33.161	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	83	ASN	0	0.025	0.027	36.277	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	84	ARG	1	0.850	0.889	32.764	-0.126	-0.126	0.000	0.000	0.000	0.000
74	A	85	GLY	0	-0.027	-0.012	37.924	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	86	ALA	0	0.013	0.011	38.540	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	87	PRO	0	0.000	-0.012	34.465	0.005	0.005	0.000	0.000	0.000	0.000
77	A	88	ASP	-1	-0.814	-0.896	33.365	0.119	0.119	0.000	0.000	0.000	0.000
78	A	89	VAL	0	-0.025	-0.005	33.924	0.005	0.005	0.000	0.000	0.000	0.000
79	A	90	PHE	0	0.041	0.012	29.321	0.002	0.002	0.000	0.000	0.000	0.000
80	A	91	GLU	-1	-0.933	-0.959	29.103	0.170	0.170	0.000	0.000	0.000	0.000
81	A	92	GLN	0	-0.035	-0.021	30.737	0.005	0.005	0.000	0.000	0.000	0.000
82	A	93	PHE	0	0.031	0.016	30.545	0.003	0.003	0.000	0.000	0.000	0.000
83	A	94	ASN	0	0.031	0.021	26.590	0.003	0.003	0.000	0.000	0.000	0.000
84	A	95	THR	0	-0.064	-0.053	29.210	0.004	0.004	0.000	0.000	0.000	0.000
85	A	96	ALA	0	-0.015	0.007	30.870	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	97	VAL	0	0.041	0.001	28.896	0.000	0.000	0.000	0.000	0.000	0.000
87	A	98	GLN	0	-0.030	-0.013	27.090	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	99	LYS	1	0.815	0.900	29.216	-0.156	-0.156	0.000	0.000	0.000	0.000
89	A	100	LEU	0	-0.014	0.015	31.979	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	101	GLU	-1	-0.896	-0.953	30.325	0.191	0.191	0.000	0.000	0.000	0.000
91	A	102	GLU	-1	-0.907	-0.949	31.741	0.139	0.139	0.000	0.000	0.000	0.000
92	A	103	ILE	0	-0.064	-0.023	28.313	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	104	GLN	0	0.015	0.019	26.348	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	105	GLU	-1	-0.853	-0.926	22.687	0.295	0.295	0.000	0.000	0.000	0.000
95	A	106	CYS	0	-0.024	-0.007	24.648	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	107	HIS	0	-0.034	-0.010	21.243	0.045	0.045	0.000	0.000	0.000	0.000
97	A	108	LEU	0	0.018	0.026	24.639	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	109	VAL	0	-0.073	-0.042	24.343	0.021	0.021	0.000	0.000	0.000	0.000
99	A	110	SER	0	-0.030	-0.015	25.978	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	111	GLY	0	0.010	-0.007	27.773	0.003	0.003	0.000	0.000	0.000	0.000
101	A	112	ASP	-1	-0.856	-0.915	30.970	0.120	0.120	0.000	0.000	0.000	0.000
102	A	113	PHE	0	-0.040	-0.009	29.964	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	114	ASP	-1	-0.776	-0.852	30.739	0.142	0.142	0.000	0.000	0.000	0.000
104	A	115	TYR	0	0.016	-0.032	27.698	0.012	0.012	0.000	0.000	0.000	0.000
105	A	116	LEU	0	-0.005	0.019	25.984	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	117	LEU	0	-0.001	-0.013	27.603	0.015	0.015	0.000	0.000	0.000	0.000
107	A	118	LYS	1	0.753	0.879	24.495	-0.258	-0.258	0.000	0.000	0.000	0.000
108	A	119	THR	0	-0.032	-0.045	29.296	0.005	0.005	0.000	0.000	0.000	0.000
109	A	120	ARG	1	0.831	0.897	29.185	-0.171	-0.171	0.000	0.000	0.000	0.000
110	A	121	VAL	0	0.010	0.011	33.727	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	122	PRO	0	0.023	0.011	37.375	0.000	0.000	0.000	0.000	0.000	0.000
112	A	123	ASP	-1	-0.766	-0.862	39.746	0.084	0.084	0.000	0.000	0.000	0.000
113	A	124	MET	0	0.017	0.008	41.337	0.004	0.004	0.000	0.000	0.000	0.000
114	A	125	SER	0	-0.130	-0.096	42.751	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	126	ALA	0	0.049	0.021	41.337	0.000	0.000	0.000	0.000	0.000	0.000
116	A	127	TYR	0	0.046	0.029	37.312	0.000	0.000	0.000	0.000	0.000	0.000
117	A	128	ARG	1	0.891	0.933	40.662	-0.082	-0.082	0.000	0.000	0.000	0.000
118	A	129	LYS	1	0.830	0.916	43.360	-0.089	-0.089	0.000	0.000	0.000	0.000
119	A	130	LEU	0	0.037	0.038	35.593	0.000	0.000	0.000	0.000	0.000	0.000
120	A	131	LEU	0	0.036	0.000	39.986	0.001	0.001	0.000	0.000	0.000	0.000
121	A	132	GLY	0	0.028	0.015	41.190	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	133	GLU	-1	-0.900	-0.949	43.213	0.081	0.081	0.000	0.000	0.000	0.000
123	A	134	THR	0	0.000	-0.007	38.113	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	135	LEU	0	0.000	0.020	34.789	0.004	0.004	0.000	0.000	0.000	0.000
125	A	136	LEU	0	-0.044	-0.029	38.364	0.002	0.002	0.000	0.000	0.000	0.000
126	A	137	ARG	1	0.860	0.936	40.377	-0.092	-0.092	0.000	0.000	0.000	0.000
127	A	138	LEU	0	0.021	0.034	34.146	0.000	0.000	0.000	0.000	0.000	0.000
128	A	139	PRO	0	-0.025	-0.017	35.686	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	140	GLY	0	0.014	0.020	36.864	0.003	0.003	0.000	0.000	0.000	0.000
130	A	141	VAL	0	-0.015	-0.029	37.467	0.006	0.006	0.000	0.000	0.000	0.000
131	A	142	ASN	0	-0.102	-0.057	39.213	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	143	ASP	-1	-0.836	-0.920	39.329	0.099	0.099	0.000	0.000	0.000	0.000
133	A	144	THR	0	-0.016	-0.024	37.417	0.006	0.006	0.000	0.000	0.000	0.000
134	A	145	ARG	1	0.799	0.915	35.484	-0.118	-0.118	0.000	0.000	0.000	0.000
135	A	146	THR	0	-0.009	-0.020	36.686	0.009	0.009	0.000	0.000	0.000	0.000
136	A	147	TYR	0	-0.037	-0.044	34.345	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	148	VAL	0	0.010	0.000	34.878	0.008	0.008	0.000	0.000	0.000	0.000
138	A	149	VAL	0	-0.031	-0.012	31.669	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	150	MET	0	-0.017	-0.017	34.805	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	151	GLU	-1	-0.888	-0.946	33.363	0.111	0.111	0.000	0.000	0.000	0.000
141	A	152	GLU	-1	-0.813	-0.872	29.575	0.171	0.171	0.000	0.000	0.000	0.000
142	A	153	VAL	0	-0.001	0.000	28.648	0.010	0.010	0.000	0.000	0.000	0.000
143	A	154	LYS	1	0.870	0.928	20.264	-0.260	-0.260	0.000	0.000	0.000	0.000
144	A	155	GLN	0	0.042	0.021	24.401	0.025	0.025	0.000	0.000	0.000	0.000
145	A	156	SER	0	-0.026	-0.032	19.935	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	157	ASN	0	0.047	0.040	17.364	-0.020	-0.020	0.000	0.000	0.000	0.000
147	A	158	ARG	1	0.821	0.894	14.697	-0.355	-0.355	0.000	0.000	0.000	0.000
148	A	159	LEU	0	0.090	0.052	10.035	0.002	0.002	0.000	0.000	0.000	0.000
149	A	160	VAL	0	0.019	0.008	11.819	-0.025	-0.025	0.000	0.000	0.000	0.000
150	A	161	ILE	0	-0.004	0.010	7.119	0.097	0.097	0.000	0.000	0.000	0.000
151	A	162	LYS	1	0.907	0.945	7.763	-0.861	-0.861	0.000	0.000	0.000	0.000
152	A	163	THR	0	0.021	0.015	7.500	0.208	0.208	0.000	0.000	0.000	0.000
153	A	164	ARG	1	1.030	1.026	7.120	-0.185	-0.185	0.000	0.000	0.000	0.000

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