FMO DATABASE

FMODB ID: G5VQ1

Calculation Name: 2FM8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FM8

Chain ID: A

ChEMBL ID:

UniProt ID: P0CL52

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	134
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1137410.120734
FMO2-HF: Nuclear repulsion	1084593.949916
FMO2-HF: Total energy	-52816.170818
FMO2-MP2: Total energy	-52966.391823

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.
-12.199	-4.861	6.957	-4.153	-10.144	-0.007

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 : 0.000 / q_NPA : -0.010

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	HIS	0	-0.058	-0.025	3.474	-2.952	-0.034	-0.013	-1.451	-1.454	0.000
4	A	4	LEU	0	-0.008	0.005	2.671	-0.929	0.130	1.917	-0.755	-2.221	0.001
5	A	5	ASP	-1	-0.823	-0.906	4.657	-0.255	-0.189	-0.001	-0.010	-0.055	0.000
6	A	6	ILE	0	0.021	-0.002	7.689	0.158	0.158	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.004	0.010	9.435	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.851	-0.924	11.417	0.441	0.441	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.061	-0.011	6.920	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.007	-0.011	10.936	-0.089	-0.089	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.833	0.913	13.476	-0.368	-0.368	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.012	0.003	14.039	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.009	0.004	12.852	-0.041	-0.041	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.020	0.002	14.900	-0.057	-0.057	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.910	-0.951	18.421	0.328	0.328	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.007	-0.007	15.973	-0.029	-0.029	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.068	-0.045	17.757	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.042	-0.008	20.153	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	19	CYS	0	-0.071	-0.029	21.787	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.843	-0.896	23.692	0.141	0.141	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.026	-0.002	23.402	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.103	-0.075	24.338	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.017	-0.010	24.627	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.057	-0.013	19.470	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.005	0.003	22.409	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.030	-0.021	21.199	0.020	0.020	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.006	0.008	15.921	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.784	-0.902	15.577	0.184	0.184	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.086	-0.051	15.571	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	30	HIS	0	-0.070	-0.030	11.207	-0.102	-0.102	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.006	0.008	13.491	-0.082	-0.082	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.054	-0.043	14.286	0.023	0.023	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.028	0.038	13.062	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.006	-0.020	16.329	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.004	0.006	17.037	0.017	0.017	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.836	-0.897	20.686	0.053	0.053	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.029	-0.019	22.287	0.011	0.011	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.047	-0.026	26.092	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.026	-0.016	29.036	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.026	0.006	25.254	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.003	-0.003	24.363	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.002	-0.031	22.750	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.023	0.007	16.851	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.066	-0.019	17.174	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.045	0.007	11.237	0.019	0.019	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.015	-0.016	11.296	-0.044	-0.044	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.017	0.010	5.307	0.131	0.131	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.936	0.962	7.502	0.451	0.451	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.925	-0.966	7.865	-0.949	-0.949	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.876	-0.922	2.955	-4.915	-4.347	0.153	-0.154	-0.567	-0.001
51	A	51	ASP	-1	-0.833	-0.890	3.091	-3.031	-1.557	0.273	-0.685	-1.063	-0.006
52	A	52	VAL	0	-0.009	-0.006	4.140	-0.267	0.065	0.028	-0.080	-0.281	0.000
53	A	53	TRP	0	-0.040	-0.022	6.887	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.042	0.025	10.574	0.031	0.031	0.000	0.000	0.000	0.000
55	A	55	TRP	0	-0.053	-0.039	13.110	-0.053	-0.053	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.063	0.038	16.772	0.019	0.019	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.017	-0.010	20.469	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.008	-0.015	23.614	0.011	0.011	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.048	0.035	26.536	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.007	0.013	29.764	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.894	-0.946	32.472	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.029	-0.018	29.181	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	MET	0	0.002	0.000	28.869	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.007	0.002	31.777	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.020	-0.005	33.668	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.057	0.027	29.009	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.073	-0.045	32.682	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	GLN	0	-0.075	-0.036	35.907	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.893	0.950	32.760	0.015	0.015	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.001	0.014	31.332	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.023	-0.018	30.788	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.839	-0.900	31.139	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.033	0.018	26.639	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.016	-0.007	26.359	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	MET	0	-0.031	-0.024	26.634	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.020	0.003	24.505	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.071	-0.024	21.622	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.071	-0.045	22.098	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.951	-0.959	22.682	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.014	0.006	19.716	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	CYS	0	-0.078	-0.048	15.802	0.023	0.023	0.000	0.000	0.000	0.000
82	A	82	HIS	0	0.009	-0.005	14.736	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.035	0.032	10.806	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.014	0.022	9.963	0.062	0.062	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.833	0.880	4.578	1.076	1.158	-0.001	-0.001	-0.079	0.000
86	A	86	GLY	0	-0.040	-0.023	10.818	0.015	0.015	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.014	0.009	13.532	0.013	0.013	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.016	-0.015	15.290	0.019	0.019	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.031	0.031	15.908	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.033	-0.018	14.902	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.058	0.028	18.816	0.017	0.017	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.051	-0.037	20.777	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.871	-0.931	22.434	-0.064	-0.064	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.067	-0.044	20.822	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.062	-0.042	24.275	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.045	0.040	27.337	0.006	0.006	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.860	-0.907	26.897	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.033	-0.001	25.241	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.066	-0.044	19.890	0.007	0.007	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.008	0.018	19.599	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.878	0.921	15.687	0.145	0.145	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.048	0.015	13.222	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.034	0.006	7.982	0.055	0.055	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.001	0.001	6.888	-0.093	-0.093	0.000	0.000	0.000	0.000
105	A	105	HIS	0	0.025	0.007	6.853	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.036	-0.006	2.297	-0.621	-0.307	1.796	-0.413	-1.698	0.003
107	A	107	ASP	-1	-0.880	-0.925	3.432	-0.911	-0.519	0.006	-0.083	-0.316	-0.002
108	A	108	PHE	0	-0.027	-0.025	6.136	0.131	0.131	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.023	-0.015	2.728	-0.210	-0.204	2.800	-0.517	-2.289	-0.002
110	A	110	SER	0	-0.056	-0.041	4.842	0.339	0.466	-0.001	-0.004	-0.121	0.000
111	A	111	ASP	-1	-0.804	-0.878	6.200	0.681	0.681	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.080	0.033	9.594	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.909	-0.948	12.492	0.242	0.242	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.783	0.898	8.842	-0.130	-0.130	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.041	0.005	8.379	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.006	0.006	10.685	-0.057	-0.057	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.054	-0.037	13.223	-0.055	-0.055	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.026	-0.012	10.805	-0.039	-0.039	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.001	0.001	12.916	-0.046	-0.046	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.024	-0.023	15.238	-0.053	-0.053	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.014	0.009	16.732	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	122	PHE	0	-0.040	-0.027	15.639	-0.025	-0.025	0.000	0.000	0.000	0.000
123	A	123	TYR	0	-0.022	-0.026	17.666	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.005	-0.010	20.808	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	125	TYR	0	0.013	-0.001	17.742	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.012	0.004	21.496	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.749	-0.830	23.166	0.037	0.037	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.031	-0.006	25.513	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.030	-0.014	22.653	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.028	-0.025	26.401	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.823	0.894	28.236	-0.035	-0.035	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.008	-0.025	29.422	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.082	-0.037	28.012	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	134	MET	0	-0.020	0.003	31.945	-0.001	-0.001	0.000	0.000	0.000	0.000

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