FMO DATABASE

FMODB ID: 1N9JZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1135590.057393
FMO2-HF: Nuclear repulsion	1082774.087326
FMO2-HF: Total energy	-52815.970068
FMO2-MP2: Total energy	-52966.169565

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.
-14.379	-6.152	3.968	-3.761	-8.438	0.002

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 : -0.033 / q_NPA : -0.028

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	-0.043	-0.021	3.365	-4.740	-1.293	0.016	-1.771	-1.692	0.006
4	A	4	LEU	0	-0.026	-0.002	2.724	-1.623	-0.140	0.618	-0.521	-1.581	0.000
5	A	5	ASP	-1	-0.812	-0.902	4.800	-0.076	-0.030	-0.001	-0.010	-0.035	0.000
6	A	6	ILE	0	0.016	-0.006	8.098	-0.016	-0.016	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.036	0.021	9.284	-0.111	-0.111	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.860	-0.920	11.418	0.566	0.566	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.044	-0.009	6.791	-0.088	-0.088	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.012	-0.016	10.813	-0.141	-0.141	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.884	0.931	13.478	-0.557	-0.557	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.023	0.019	13.024	-0.060	-0.060	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.009	0.000	12.629	-0.063	-0.063	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.003	0.003	14.605	-0.064	-0.064	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.945	-0.966	17.848	0.329	0.329	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.007	-0.007	15.568	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.079	-0.057	17.752	-0.030	-0.030	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.033	0.004	20.117	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	19	CYS	0	-0.092	-0.042	20.887	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.825	-0.892	23.320	0.188	0.188	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.004	-0.007	23.181	0.005	0.005	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.098	-0.072	24.288	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.027	-0.017	25.027	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.052	-0.007	19.683	0.004	0.004	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.017	0.013	22.884	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.032	-0.022	21.580	0.024	0.024	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.018	-0.007	16.044	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.850	-0.948	15.176	0.349	0.349	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.065	-0.029	16.162	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	30	HIS	0	-0.034	-0.011	11.420	-0.047	-0.047	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.029	-0.003	14.135	-0.082	-0.082	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.053	-0.034	15.073	0.036	0.036	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.020	0.023	13.399	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.021	-0.007	16.937	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.019	-0.004	17.250	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.833	-0.897	21.055	0.155	0.155	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.029	-0.026	22.347	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.034	-0.015	26.333	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.028	-0.020	29.245	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.028	0.005	25.367	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.002	0.002	24.448	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.020	-0.020	22.932	0.006	0.006	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.037	-0.003	17.025	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.074	-0.013	17.279	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.041	0.006	11.413	0.034	0.034	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.006	-0.020	12.037	-0.036	-0.036	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.014	0.022	6.257	0.131	0.131	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.913	0.948	8.278	0.049	0.049	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.906	-0.953	8.175	-0.691	-0.691	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.883	-0.927	2.905	-4.162	-3.726	0.058	-0.104	-0.391	-0.001
51	A	51	ASP	-1	-0.854	-0.910	3.475	-1.175	-0.262	0.023	-0.361	-0.575	-0.002
52	A	52	VAL	0	-0.003	-0.005	4.656	-0.216	-0.058	0.001	-0.032	-0.128	0.000
53	A	53	TRP	0	-0.039	-0.027	7.237	-0.061	-0.061	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.030	0.022	10.877	0.015	0.015	0.000	0.000	0.000	0.000
55	A	55	TRP	0	-0.045	-0.036	13.578	-0.046	-0.046	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.074	0.045	17.038	0.012	0.012	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.038	-0.013	20.738	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.014	-0.019	23.847	0.007	0.007	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.045	0.032	26.453	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.017	0.021	29.725	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.912	-0.950	32.431	0.035	0.035	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.028	-0.021	29.164	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	MET	0	0.006	0.005	28.993	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.027	0.013	31.767	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.028	-0.004	33.597	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.042	0.014	28.865	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.081	-0.047	32.677	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	GLN	0	-0.071	-0.034	35.846	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.928	0.966	32.876	-0.039	-0.039	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.023	0.024	31.238	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.036	-0.025	30.861	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.838	-0.897	31.391	0.044	0.044	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.025	0.024	26.563	0.005	0.005	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.015	-0.013	26.440	0.004	0.004	0.000	0.000	0.000	0.000
75	A	75	MET	0	-0.030	-0.014	26.974	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.035	0.009	24.608	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.065	-0.028	21.811	0.008	0.008	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.093	-0.057	22.373	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.944	-0.949	23.313	0.069	0.069	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.020	0.004	20.110	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	CYS	0	-0.085	-0.043	16.037	0.027	0.027	0.000	0.000	0.000	0.000
82	A	82	HIS	0	0.013	-0.007	15.231	0.006	0.006	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.043	0.030	11.012	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.001	0.016	10.294	0.134	0.134	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.870	0.910	4.447	-0.235	-0.135	-0.001	-0.006	-0.093	0.000
86	A	86	GLY	0	-0.036	-0.019	11.560	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.016	0.004	14.211	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.002	-0.009	15.898	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.017	0.027	16.064	0.020	0.020	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.048	-0.032	15.322	-0.037	-0.037	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.041	0.013	18.817	0.017	0.017	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.085	-0.051	21.473	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.885	-0.949	22.279	0.016	0.016	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.080	-0.041	21.207	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.046	-0.039	24.559	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.028	0.029	27.682	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.846	-0.910	26.940	0.071	0.071	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.054	0.014	25.217	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.085	-0.049	19.889	0.010	0.010	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.036	0.031	19.487	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.942	0.955	15.741	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.035	0.015	13.315	-0.037	-0.037	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.043	0.004	8.274	0.054	0.054	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.010	-0.003	7.120	-0.102	-0.102	0.000	0.000	0.000	0.000
105	A	105	HIS	0	0.027	0.008	6.810	0.501	0.501	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.056	0.000	2.295	-1.013	-0.604	1.978	-0.473	-1.914	0.002
107	A	107	ASP	-1	-0.901	-0.937	3.725	-1.177	-0.908	0.002	-0.094	-0.178	-0.001
108	A	108	PHE	0	-0.067	-0.039	6.225	-0.038	-0.038	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.016	-0.018	2.676	-0.704	0.156	1.275	-0.384	-1.752	-0.002
110	A	110	SER	0	-0.053	-0.029	4.750	0.158	0.264	-0.001	-0.005	-0.099	0.000
111	A	111	ASP	-1	-0.801	-0.881	5.934	0.559	0.559	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.079	0.028	9.261	0.016	0.016	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.915	-0.953	11.863	0.242	0.242	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.831	0.912	8.815	-0.144	-0.144	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.005	-0.010	8.418	0.025	0.025	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.005	0.012	10.206	-0.031	-0.031	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.042	-0.016	12.893	-0.051	-0.051	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.022	-0.011	10.745	-0.033	-0.033	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.001	-0.004	12.803	-0.035	-0.035	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.030	-0.022	14.962	-0.056	-0.056	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.016	0.011	16.557	-0.031	-0.031	0.000	0.000	0.000	0.000
122	A	122	PHE	0	-0.043	-0.028	15.630	-0.025	-0.025	0.000	0.000	0.000	0.000
123	A	123	TYR	0	-0.010	-0.016	17.634	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	124	ASN	0	0.003	-0.001	20.619	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.004	-0.012	18.003	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.006	0.006	21.451	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.765	-0.842	23.076	0.101	0.101	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.022	-0.009	25.353	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.030	-0.009	22.948	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.024	-0.034	26.552	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.805	0.888	28.262	-0.100	-0.100	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.011	-0.023	29.574	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.101	-0.046	27.947	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	134	MET	0	-0.009	0.009	31.846	-0.003	-0.003	0.000	0.000	0.000	0.000

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