FMO DATABASE

FMODB ID: 98NQ2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1343896.888903
FMO2-HF: Nuclear repulsion	1282423.280641
FMO2-HF: Total energy	-61473.608261
FMO2-MP2: Total energy	-61654.235676

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.
-4.569	0.457	1.822	-2.739	-4.108	0.012

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 : 0.023 / q_NPA : 0.016

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	0.900	0.925	3.164	-0.033	2.911	0.078	-1.674	-1.348	0.003
4	A	15	ILE	0	0.050	0.017	5.755	0.514	0.514	0.000	0.000	0.000	0.000
5	A	16	ASP	-1	-0.733	-0.873	5.216	-1.364	-1.364	0.000	0.000	0.000	0.000
6	A	17	ARG	1	0.877	0.953	2.647	-2.707	-1.675	0.330	-0.344	-1.018	0.004
7	A	18	ASN	0	0.042	0.015	7.009	0.121	0.121	0.000	0.000	0.000	0.000
8	A	19	ILE	0	0.048	0.046	9.525	0.064	0.064	0.000	0.000	0.000	0.000
9	A	20	LEU	0	0.039	0.020	6.176	0.086	0.086	0.000	0.000	0.000	0.000
10	A	21	ASN	0	-0.025	-0.034	10.408	0.015	0.015	0.000	0.000	0.000	0.000
11	A	22	GLU	-1	-0.814	-0.899	12.334	0.088	0.088	0.000	0.000	0.000	0.000
12	A	23	LEU	0	0.044	0.021	12.765	0.000	0.000	0.000	0.000	0.000	0.000
13	A	24	GLN	0	-0.041	-0.006	12.751	0.026	0.026	0.000	0.000	0.000	0.000
14	A	25	LYS	1	0.729	0.862	15.814	-0.161	-0.161	0.000	0.000	0.000	0.000
15	A	26	ASP	-1	-0.858	-0.934	18.087	0.127	0.127	0.000	0.000	0.000	0.000
16	A	27	GLY	0	0.033	0.030	18.576	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	28	ARG	1	0.857	0.931	19.624	-0.235	-0.235	0.000	0.000	0.000	0.000
18	A	29	ILE	0	0.039	0.038	19.149	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	30	SER	0	0.022	0.008	20.960	0.004	0.004	0.000	0.000	0.000	0.000
20	A	31	ASN	0	0.044	0.005	19.271	0.008	0.008	0.000	0.000	0.000	0.000
21	A	32	VAL	0	0.013	0.004	19.062	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	33	GLU	-1	-0.867	-0.951	20.729	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	34	LEU	0	-0.032	-0.029	15.340	0.005	0.005	0.000	0.000	0.000	0.000
24	A	35	SER	0	-0.044	-0.029	16.208	0.000	0.000	0.000	0.000	0.000	0.000
25	A	36	LYS	1	0.924	0.998	17.422	0.010	0.010	0.000	0.000	0.000	0.000
26	A	37	ARG	1	0.858	0.916	18.586	-0.091	-0.091	0.000	0.000	0.000	0.000
27	A	38	VAL	0	-0.037	0.000	14.215	0.007	0.007	0.000	0.000	0.000	0.000
28	A	39	GLY	0	-0.011	0.004	15.046	-0.041	-0.041	0.000	0.000	0.000	0.000
29	A	40	LEU	0	-0.033	-0.031	12.485	-0.076	-0.076	0.000	0.000	0.000	0.000
30	A	41	SER	0	0.042	0.030	17.154	0.046	0.046	0.000	0.000	0.000	0.000
31	A	42	PRO	0	0.026	-0.006	18.226	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	43	THR	0	0.015	-0.006	18.546	0.000	0.000	0.000	0.000	0.000	0.000
33	A	44	PRO	0	-0.030	-0.010	17.381	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	45	CYS	0	-0.037	-0.004	11.733	-0.070	-0.070	0.000	0.000	0.000	0.000
35	A	46	LEU	0	0.020	0.017	14.549	0.038	0.038	0.000	0.000	0.000	0.000
36	A	47	GLU	-1	-0.820	-0.910	14.337	-0.155	-0.155	0.000	0.000	0.000	0.000
37	A	48	ARG	1	0.826	0.887	5.189	2.051	2.051	0.000	0.000	0.000	0.000
38	A	49	VAL	0	0.033	0.002	9.778	0.067	0.067	0.000	0.000	0.000	0.000
39	A	50	ARG	1	0.942	0.961	11.052	-0.103	-0.103	0.000	0.000	0.000	0.000
40	A	51	ARG	1	0.893	0.946	3.720	0.394	0.508	-0.001	-0.012	-0.100	0.000
41	A	52	LEU	0	-0.045	-0.022	6.191	0.244	0.244	0.000	0.000	0.000	0.000
42	A	53	GLU	-1	-0.768	-0.885	8.304	0.583	0.583	0.000	0.000	0.000	0.000
43	A	54	ARG	1	0.900	0.966	11.312	-0.225	-0.225	0.000	0.000	0.000	0.000
44	A	55	GLN	0	-0.076	-0.034	6.452	0.083	0.083	0.000	0.000	0.000	0.000
45	A	56	GLY	0	0.101	0.041	8.905	-0.052	-0.052	0.000	0.000	0.000	0.000
46	A	57	PHE	0	-0.119	-0.039	2.684	-2.792	-1.856	1.415	-0.709	-1.642	0.005
47	A	58	ILE	0	-0.060	-0.033	8.393	-0.177	-0.177	0.000	0.000	0.000	0.000
48	A	59	GLN	0	0.023	0.007	11.532	-0.172	-0.172	0.000	0.000	0.000	0.000
49	A	60	GLY	0	0.034	0.024	14.450	-0.085	-0.085	0.000	0.000	0.000	0.000
50	A	61	TYR	0	-0.092	-0.045	14.338	0.025	0.025	0.000	0.000	0.000	0.000
51	A	62	THR	0	0.036	0.010	19.126	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	63	ALA	0	-0.011	0.001	22.188	0.000	0.000	0.000	0.000	0.000	0.000
53	A	64	LEU	0	-0.009	-0.003	21.685	0.007	0.007	0.000	0.000	0.000	0.000
54	A	65	LEU	0	0.028	0.015	25.765	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	66	ASN	0	0.038	0.008	29.510	0.014	0.014	0.000	0.000	0.000	0.000
56	A	67	PRO	0	0.021	0.006	30.168	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	68	HIS	0	-0.003	0.009	33.184	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	69	TYR	0	-0.077	-0.043	35.414	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	70	LEU	0	0.003	0.006	32.645	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	71	ASP	-1	-0.898	-0.940	36.726	0.106	0.106	0.000	0.000	0.000	0.000
61	A	72	ALA	0	-0.036	-0.038	34.322	0.003	0.003	0.000	0.000	0.000	0.000
62	A	73	SER	0	0.015	0.004	35.027	0.005	0.005	0.000	0.000	0.000	0.000
63	A	74	LEU	0	-0.041	0.011	36.812	0.001	0.001	0.000	0.000	0.000	0.000
64	A	75	LEU	0	-0.017	-0.018	30.035	0.008	0.008	0.000	0.000	0.000	0.000
65	A	76	VAL	0	-0.052	-0.035	33.861	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	77	PHE	0	0.037	0.017	27.527	0.012	0.012	0.000	0.000	0.000	0.000
67	A	78	VAL	0	-0.037	-0.019	32.371	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	79	GLU	-1	-0.795	-0.892	32.320	0.156	0.156	0.000	0.000	0.000	0.000
69	A	80	ILE	0	-0.007	-0.008	33.150	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	81	THR	0	0.024	0.012	33.652	0.008	0.008	0.000	0.000	0.000	0.000
71	A	82	LEU	0	-0.010	0.039	33.246	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	83	ASN	0	0.021	0.018	36.129	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	84	ARG	1	0.833	0.857	32.366	-0.142	-0.142	0.000	0.000	0.000	0.000
74	A	85	GLY	0	-0.043	-0.006	37.653	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	86	ALA	0	0.020	0.017	38.549	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	87	PRO	0	0.037	0.002	34.581	0.006	0.006	0.000	0.000	0.000	0.000
77	A	88	ASP	-1	-0.820	-0.894	33.384	0.134	0.134	0.000	0.000	0.000	0.000
78	A	89	VAL	0	-0.068	-0.036	34.237	0.003	0.003	0.000	0.000	0.000	0.000
79	A	90	PHE	0	0.019	0.002	28.899	0.002	0.002	0.000	0.000	0.000	0.000
80	A	91	GLU	-1	-0.925	-0.964	29.513	0.182	0.182	0.000	0.000	0.000	0.000
81	A	92	GLN	0	-0.055	-0.046	30.933	0.005	0.005	0.000	0.000	0.000	0.000
82	A	93	PHE	0	0.015	0.025	30.551	0.002	0.002	0.000	0.000	0.000	0.000
83	A	94	ASN	0	0.091	0.019	25.992	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	95	THR	0	-0.063	-0.024	29.220	0.003	0.003	0.000	0.000	0.000	0.000
85	A	96	ALA	0	-0.057	-0.024	30.956	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	97	VAL	0	0.032	0.010	29.299	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	98	GLN	0	0.001	0.002	27.290	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	99	LYS	1	0.819	0.892	29.639	-0.175	-0.175	0.000	0.000	0.000	0.000
89	A	100	LEU	0	-0.021	0.010	32.696	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	101	GLU	-1	-0.899	-0.949	30.639	0.212	0.212	0.000	0.000	0.000	0.000
91	A	102	GLU	-1	-0.915	-0.953	32.500	0.148	0.148	0.000	0.000	0.000	0.000
92	A	103	ILE	0	-0.102	-0.034	29.248	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	104	GLN	0	0.028	0.009	26.699	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	105	GLU	-1	-0.901	-0.949	22.702	0.329	0.329	0.000	0.000	0.000	0.000
95	A	106	CYS	0	0.022	0.019	25.215	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	107	HIS	0	-0.097	-0.037	21.491	0.047	0.047	0.000	0.000	0.000	0.000
97	A	108	LEU	0	0.035	0.033	24.452	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	109	VAL	0	-0.048	-0.029	24.327	0.020	0.020	0.000	0.000	0.000	0.000
99	A	110	SER	0	-0.020	-0.012	26.098	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	111	GLY	0	-0.015	-0.017	27.706	0.003	0.003	0.000	0.000	0.000	0.000
101	A	112	ASP	-1	-0.923	-0.960	30.815	0.131	0.131	0.000	0.000	0.000	0.000
102	A	113	PHE	0	-0.059	-0.015	29.912	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	114	ASP	-1	-0.735	-0.832	30.669	0.159	0.159	0.000	0.000	0.000	0.000
104	A	115	TYR	0	-0.014	-0.029	28.373	0.015	0.015	0.000	0.000	0.000	0.000
105	A	116	LEU	0	0.004	0.005	26.349	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	117	LEU	0	-0.004	-0.018	27.927	0.017	0.017	0.000	0.000	0.000	0.000
107	A	118	LYS	1	0.800	0.927	25.049	-0.270	-0.270	0.000	0.000	0.000	0.000
108	A	119	THR	0	-0.010	-0.038	29.660	0.005	0.005	0.000	0.000	0.000	0.000
109	A	120	ARG	1	0.876	0.943	29.448	-0.181	-0.181	0.000	0.000	0.000	0.000
110	A	121	VAL	0	-0.009	0.027	33.964	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	122	PRO	0	0.012	0.004	37.668	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	123	ASP	-1	-0.806	-0.902	39.597	0.088	0.088	0.000	0.000	0.000	0.000
113	A	124	MET	0	0.043	0.013	42.043	0.004	0.004	0.000	0.000	0.000	0.000
114	A	125	SER	0	-0.096	-0.069	43.062	0.001	0.001	0.000	0.000	0.000	0.000
115	A	126	ALA	0	0.084	0.040	41.355	0.001	0.001	0.000	0.000	0.000	0.000
116	A	127	TYR	0	0.040	0.032	37.476	0.001	0.001	0.000	0.000	0.000	0.000
117	A	128	ARG	1	0.919	0.953	41.004	-0.087	-0.087	0.000	0.000	0.000	0.000
118	A	129	LYS	1	0.787	0.880	43.950	-0.097	-0.097	0.000	0.000	0.000	0.000
119	A	130	LEU	0	0.037	0.015	36.231	0.000	0.000	0.000	0.000	0.000	0.000
120	A	131	LEU	0	0.050	-0.028	39.993	0.003	0.003	0.000	0.000	0.000	0.000
121	A	132	GLY	0	0.021	-0.007	41.412	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	133	GLU	-1	-0.869	-0.916	42.843	0.090	0.090	0.000	0.000	0.000	0.000
123	A	134	THR	0	-0.038	-0.015	38.707	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	135	LEU	0	-0.036	0.033	35.689	0.005	0.005	0.000	0.000	0.000	0.000
125	A	136	LEU	0	0.008	-0.002	38.784	0.002	0.002	0.000	0.000	0.000	0.000
126	A	137	ARG	1	0.836	0.936	41.145	-0.098	-0.098	0.000	0.000	0.000	0.000
127	A	138	LEU	0	0.022	0.027	34.843	0.001	0.001	0.000	0.000	0.000	0.000
128	A	139	PRO	0	-0.022	-0.021	36.090	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	140	GLY	0	0.033	0.015	36.671	0.005	0.005	0.000	0.000	0.000	0.000
130	A	141	VAL	0	0.006	-0.023	37.429	0.006	0.006	0.000	0.000	0.000	0.000
131	A	142	ASN	0	-0.102	-0.042	39.196	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	143	ASP	-1	-0.835	-0.919	39.522	0.101	0.101	0.000	0.000	0.000	0.000
133	A	144	THR	0	-0.070	-0.075	37.893	0.007	0.007	0.000	0.000	0.000	0.000
134	A	145	ARG	1	0.886	0.974	35.295	-0.132	-0.132	0.000	0.000	0.000	0.000
135	A	146	THR	0	-0.022	0.003	36.631	0.009	0.009	0.000	0.000	0.000	0.000
136	A	147	TYR	0	-0.015	-0.011	34.522	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	148	VAL	0	0.008	-0.003	35.143	0.008	0.008	0.000	0.000	0.000	0.000
138	A	149	VAL	0	-0.029	-0.011	32.542	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	150	MET	0	-0.021	-0.020	35.310	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	151	GLU	-1	-0.916	-0.965	34.131	0.113	0.113	0.000	0.000	0.000	0.000
141	A	152	GLU	-1	-0.897	-0.937	30.092	0.177	0.177	0.000	0.000	0.000	0.000
142	A	153	VAL	0	0.074	0.039	28.550	0.001	0.001	0.000	0.000	0.000	0.000
143	A	154	LYS	1	0.883	0.931	20.367	-0.271	-0.271	0.000	0.000	0.000	0.000
144	A	155	GLN	0	0.029	-0.003	24.162	0.017	0.017	0.000	0.000	0.000	0.000
145	A	156	SER	0	-0.016	-0.008	19.826	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	157	ASN	0	0.045	0.038	17.152	-0.023	-0.023	0.000	0.000	0.000	0.000
147	A	158	ARG	1	0.889	0.942	15.673	-0.309	-0.309	0.000	0.000	0.000	0.000
148	A	159	LEU	0	0.086	0.059	10.557	0.002	0.002	0.000	0.000	0.000	0.000
149	A	160	VAL	0	0.006	-0.015	11.516	-0.070	-0.070	0.000	0.000	0.000	0.000
150	A	161	ILE	0	0.004	0.016	7.007	0.127	0.127	0.000	0.000	0.000	0.000
151	A	162	LYS	1	0.898	0.938	8.362	-0.863	-0.863	0.000	0.000	0.000	0.000
152	A	163	THR	0	0.006	-0.004	7.745	0.122	0.122	0.000	0.000	0.000	0.000
153	A	164	ARG	1	1.008	1.019	6.804	-0.197	-0.197	0.000	0.000	0.000	0.000

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