FMO DATABASE

FMODB ID: 1NVQZ

Calculation Name: 1FPO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FPO

Chain ID: A

ChEMBL ID:

UniProt ID: P0A6L9

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	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	171
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1714045.462548
FMO2-HF: Nuclear repulsion	1643153.584489
FMO2-HF: Total energy	-70891.878059
FMO2-MP2: Total energy	-71098.404658

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:1:MET)

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

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.
-8.118	-4.489	14.517	-5.192	-12.952	-0.013

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.000

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	3	TYR	0	-0.031	-0.009	3.705	-1.953	0.016	-0.004	-0.808	-1.157	0.001
4	A	4	PHE	0	0.010	-0.001	2.493	-0.956	0.550	0.598	-0.478	-1.625	0.000
5	A	5	THR	0	0.043	0.017	3.704	0.184	0.741	0.006	-0.171	-0.392	-0.001
6	A	6	LEU	0	-0.020	0.017	5.340	0.479	0.570	-0.001	-0.004	-0.085	0.000
7	A	7	PHE	0	-0.021	-0.020	8.053	0.201	0.201	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.010	0.000	8.421	0.116	0.116	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.075	-0.044	7.381	0.180	0.180	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.003	0.007	5.789	-0.107	-0.107	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.046	0.012	2.535	-1.414	-0.764	1.181	-0.437	-1.393	0.000
12	A	12	ARG	1	0.932	0.964	4.512	-0.400	-0.254	-0.001	-0.031	-0.114	0.000
13	A	13	TYR	0	0.026	0.004	7.689	-0.076	-0.076	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.004	-0.003	10.472	0.019	0.019	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.022	-0.016	9.988	0.016	0.016	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.783	-0.872	13.048	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.070	0.005	15.597	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.002	0.002	16.690	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.014	-0.021	16.022	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.048	-0.014	11.797	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.008	-0.006	15.177	0.006	0.006	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.012	0.000	18.199	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.903	0.952	12.149	0.053	0.053	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.002	0.016	15.035	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.042	0.004	16.230	0.008	0.008	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.957	-0.986	17.964	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.032	0.002	12.968	0.007	0.007	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.008	-0.004	17.551	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.888	0.959	19.526	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.073	-0.029	19.049	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.028	-0.023	16.271	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	HIS	0	0.011	0.024	21.635	0.007	0.007	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.030	-0.003	24.762	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.846	-0.927	26.989	0.028	0.028	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.817	0.919	24.448	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.002	-0.005	22.890	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.034	0.031	28.340	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.069	-0.051	31.543	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.014	0.032	29.699	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.041	-0.029	28.673	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	GLN	0	0.089	0.023	28.837	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.015	-0.008	25.585	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.880	-0.933	24.292	0.036	0.036	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.007	0.001	24.083	0.007	0.007	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.024	-0.001	22.408	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.041	0.022	20.228	0.013	0.013	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.032	0.022	19.310	0.014	0.014	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.012	0.010	20.154	0.009	0.009	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.001	-0.017	17.244	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.003	0.000	15.346	0.033	0.033	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.021	0.020	15.454	0.016	0.016	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.007	0.003	16.511	0.006	0.006	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.011	-0.001	10.433	0.058	0.058	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.008	-0.002	11.887	0.057	0.057	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.052	-0.057	13.132	-0.030	-0.030	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.040	0.017	11.275	-0.068	-0.068	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.020	0.025	8.630	0.027	0.027	0.000	0.000	0.000	0.000
58	A	58	TRP	0	0.010	0.002	9.778	-0.091	-0.091	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.042	-0.034	12.481	-0.047	-0.047	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.010	-0.002	8.103	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.009	0.006	6.369	-0.062	-0.062	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.897	0.986	10.269	-0.106	-0.106	0.000	0.000	0.000	0.000
63	A	63	HIS	0	-0.019	-0.001	13.755	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.036	0.013	13.476	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.051	0.013	13.885	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.005	0.008	11.947	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.868	0.939	9.359	0.093	0.093	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.023	-0.012	8.827	-0.095	-0.095	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.761	-0.900	10.160	-0.083	-0.083	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.005	0.015	2.738	-3.607	-2.354	1.811	-1.134	-1.930	-0.004
71	A	71	LEU	0	0.006	0.018	4.288	-0.367	-0.221	-0.001	-0.008	-0.137	0.000
72	A	72	LEU	0	0.011	0.001	5.815	-0.382	-0.382	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.022	-0.018	6.027	0.022	0.022	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.076	-0.034	2.042	-0.875	-3.738	10.929	-2.116	-5.950	-0.009
75	A	75	HIS	1	0.809	0.897	4.499	0.916	1.090	-0.001	-0.005	-0.169	0.000
76	A	76	GLY	0	0.031	0.027	7.279	0.194	0.194	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.043	-0.007	9.906	0.134	0.134	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.798	-0.912	10.295	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.094	-0.051	12.516	0.015	0.015	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.008	0.019	13.765	0.014	0.014	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.080	-0.041	15.514	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.889	-0.956	17.623	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.066	-0.027	21.156	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	HIS	0	-0.029	-0.003	16.512	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.007	-0.003	20.560	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.035	-0.021	22.561	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.869	0.923	18.866	0.139	0.139	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.852	-0.914	24.322	-0.052	-0.052	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.026	-0.010	26.090	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.039	0.028	29.571	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.012	-0.002	26.112	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.011	-0.012	27.451	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	MET	0	0.018	0.013	30.317	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.830	-0.918	29.995	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.076	-0.054	28.898	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.025	-0.011	32.189	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.883	-0.934	35.357	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.034	-0.021	32.309	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.902	0.942	30.136	0.012	0.012	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.886	-0.928	36.433	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.833	-0.912	39.090	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.066	-0.043	35.569	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.855	-0.931	39.380	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.997	-0.998	41.692	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.140	-0.071	41.433	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.917	-0.967	41.813	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.078	-0.029	43.930	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.055	-0.033	46.945	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.865	0.943	46.567	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.859	-0.928	45.871	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.831	-0.947	44.026	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.004	0.012	43.083	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.888	0.942	42.923	0.006	0.006	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.047	0.045	38.177	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.858	-0.927	38.570	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.047	-0.032	37.988	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.006	-0.005	34.543	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.040	0.016	33.198	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.875	0.936	33.004	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.830	0.910	32.995	0.010	0.010	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.041	0.032	29.595	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.872	0.930	28.691	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.962	0.998	28.089	0.014	0.014	0.000	0.000	0.000	0.000
124	A	124	MET	0	0.007	-0.003	27.993	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.036	-0.005	20.935	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.887	-0.953	23.559	-0.023	-0.023	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.066	-0.032	23.395	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.917	0.954	22.402	0.039	0.039	0.000	0.000	0.000	0.000
129	A	129	HIS	0	0.034	0.032	17.748	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	130	GLN	0	-0.035	-0.010	18.594	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.003	0.009	19.128	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	132	MET	0	-0.021	-0.006	14.629	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.043	-0.027	14.512	-0.025	-0.025	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.858	-0.938	14.564	-0.056	-0.056	0.000	0.000	0.000	0.000
135	A	135	GLN	0	0.022	0.023	15.494	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.074	-0.045	9.635	-0.035	-0.035	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.977	-0.974	10.827	-0.048	-0.048	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.022	-0.010	12.794	0.023	0.023	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.958	-0.979	9.308	-0.137	-0.137	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.051	-0.009	11.554	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	141	TRP	0	0.017	-0.019	7.464	-0.053	-0.053	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.823	-0.925	12.231	-0.210	-0.210	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.040	-0.013	15.527	0.023	0.023	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.031	0.020	12.915	0.017	0.017	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.029	0.002	13.650	0.021	0.021	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.817	-0.910	15.113	-0.064	-0.064	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.067	-0.055	17.837	0.023	0.023	0.000	0.000	0.000	0.000
148	A	148	CYS	0	0.014	0.008	15.313	0.015	0.015	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.934	0.973	16.554	0.136	0.136	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.841	0.929	19.933	0.085	0.085	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.001	0.002	18.366	0.009	0.009	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.821	0.909	15.695	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	PHE	0	-0.012	-0.008	21.671	0.008	0.008	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.039	0.011	24.957	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.962	-0.963	23.128	0.006	0.006	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.949	0.964	23.683	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.002	0.025	27.225	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.994	0.994	26.101	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.069	-0.043	28.005	0.002	0.002	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.056	-0.029	30.030	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.064	0.018	32.844	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.875	-0.944	30.823	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	GLN	0	-0.038	-0.014	31.624	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.004	0.007	35.600	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.911	-0.973	37.345	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-1.027	-1.000	36.250	0.009	0.009	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.849	0.920	38.714	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.008	-0.006	42.535	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.001	0.024	44.248	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.966	-0.968	46.859	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	PHE	0	-0.043	-0.021	48.445	0.000	0.000	0.000	0.000	0.000	0.000

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