FMO DATABASE

FMODB ID: JL5N9

Calculation Name: 3FP9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FP9

Chain ID: A

ChEMBL ID:

UniProt ID: P9WQN4

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	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	150
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1246026.021346
FMO2-HF: Nuclear repulsion	1189467.203996
FMO2-HF: Total energy	-56558.81735
FMO2-MP2: Total energy	-56725.854227

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:98:PRO)

Summations of interaction energy for fragment #1(A:98:PRO)

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.
-8.674	-3.917	0.211	-2.382	-2.585	-0.008

Interaction energy analysis for fragmet #1(A:98:PRO)

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 : 0.001

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	100	GLY	0	0.008	0.005	3.817	-0.384	1.532	-0.019	-0.962	-0.935	0.005
4	A	101	TYR	0	0.013	-0.001	6.423	0.075	0.075	0.000	0.000	0.000	0.000
5	A	102	GLY	0	0.009	0.007	10.146	-0.083	-0.083	0.000	0.000	0.000	0.000
6	A	103	VAL	0	0.006	0.026	13.409	0.052	0.052	0.000	0.000	0.000	0.000
7	A	104	LEU	0	-0.004	0.006	17.069	-0.042	-0.042	0.000	0.000	0.000	0.000
8	A	105	LEU	0	-0.038	-0.022	19.204	0.031	0.031	0.000	0.000	0.000	0.000
9	A	106	ALA	0	0.012	-0.009	22.114	0.029	0.029	0.000	0.000	0.000	0.000
10	A	107	THR	0	0.038	0.021	22.531	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	108	HIS	0	-0.051	-0.034	23.302	0.025	0.025	0.000	0.000	0.000	0.000
12	A	109	ASP	-1	-0.914	-0.953	25.072	-0.145	-0.145	0.000	0.000	0.000	0.000
13	A	110	ASP	-1	-0.799	-0.850	24.374	-0.231	-0.231	0.000	0.000	0.000	0.000
14	A	111	ASP	-1	-0.910	-0.946	20.813	-0.218	-0.218	0.000	0.000	0.000	0.000
15	A	112	THR	0	-0.099	-0.079	19.947	-0.052	-0.052	0.000	0.000	0.000	0.000
16	A	113	VAL	0	0.037	0.007	17.842	0.036	0.036	0.000	0.000	0.000	0.000
17	A	114	ASP	-1	-0.873	-0.919	19.454	-0.293	-0.293	0.000	0.000	0.000	0.000
18	A	115	VAL	0	0.028	0.009	14.330	0.025	0.025	0.000	0.000	0.000	0.000
19	A	116	PHE	0	0.002	0.008	17.034	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	117	THR	0	0.029	-0.017	11.221	-0.035	-0.035	0.000	0.000	0.000	0.000
21	A	118	SER	0	-0.020	-0.009	10.663	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	119	GLY	0	-0.004	0.001	12.729	0.019	0.019	0.000	0.000	0.000	0.000
23	A	120	ARG	1	0.928	0.962	15.989	0.510	0.510	0.000	0.000	0.000	0.000
24	A	121	LYS	1	0.927	0.972	16.888	0.196	0.196	0.000	0.000	0.000	0.000
25	A	122	MET	0	-0.094	-0.041	13.061	-0.034	-0.034	0.000	0.000	0.000	0.000
26	A	123	ARG	1	0.844	0.919	17.996	0.275	0.275	0.000	0.000	0.000	0.000
27	A	124	LEU	0	-0.035	-0.022	13.230	-0.031	-0.031	0.000	0.000	0.000	0.000
28	A	125	THR	0	0.044	0.024	15.552	0.055	0.055	0.000	0.000	0.000	0.000
29	A	126	CYS	0	-0.014	-0.001	15.317	-0.084	-0.084	0.000	0.000	0.000	0.000
30	A	127	SER	0	0.008	0.002	13.495	0.039	0.039	0.000	0.000	0.000	0.000
31	A	128	PRO	0	0.048	0.011	15.598	0.031	0.031	0.000	0.000	0.000	0.000
32	A	129	ASN	0	-0.064	-0.028	14.016	0.039	0.039	0.000	0.000	0.000	0.000
33	A	130	ILE	0	-0.069	-0.023	14.928	0.031	0.031	0.000	0.000	0.000	0.000
34	A	131	ASP	-1	-0.756	-0.858	18.525	-0.057	-0.057	0.000	0.000	0.000	0.000
35	A	132	ALA	0	0.017	-0.001	22.188	0.002	0.002	0.000	0.000	0.000	0.000
36	A	133	ALA	0	-0.035	-0.004	23.642	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	134	SER	0	-0.073	-0.063	22.858	0.011	0.011	0.000	0.000	0.000	0.000
38	A	135	LEU	0	-0.041	-0.008	19.117	0.005	0.005	0.000	0.000	0.000	0.000
39	A	136	LYS	1	0.865	0.932	22.074	0.040	0.040	0.000	0.000	0.000	0.000
40	A	137	LYS	1	0.904	0.942	22.339	0.103	0.103	0.000	0.000	0.000	0.000
41	A	138	GLY	0	0.051	0.008	22.108	0.020	0.020	0.000	0.000	0.000	0.000
42	A	139	GLN	0	-0.018	-0.009	18.021	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	140	THR	0	-0.019	-0.007	13.204	-0.034	-0.034	0.000	0.000	0.000	0.000
44	A	141	VAL	0	0.003	0.001	13.700	0.033	0.033	0.000	0.000	0.000	0.000
45	A	142	ARG	1	0.845	0.896	6.360	-0.127	-0.127	0.000	0.000	0.000	0.000
46	A	143	LEU	0	-0.027	-0.019	8.509	0.065	0.065	0.000	0.000	0.000	0.000
47	A	144	ASN	0	0.030	0.007	5.760	-0.609	-0.609	0.000	0.000	0.000	0.000
48	A	145	GLU	-1	-0.873	-0.956	3.181	-9.346	-6.505	0.230	-1.420	-1.650	-0.013
49	A	146	ALA	0	-0.084	-0.034	6.076	0.581	0.581	0.000	0.000	0.000	0.000
50	A	147	LEU	0	-0.026	-0.015	8.747	0.346	0.346	0.000	0.000	0.000	0.000
51	A	148	THR	0	-0.026	-0.007	10.402	0.256	0.256	0.000	0.000	0.000	0.000
52	A	149	VAL	0	0.049	0.014	10.615	-0.176	-0.176	0.000	0.000	0.000	0.000
53	A	150	VAL	0	-0.052	-0.043	8.334	0.072	0.072	0.000	0.000	0.000	0.000
54	A	151	GLU	-1	-0.853	-0.906	10.961	0.376	0.376	0.000	0.000	0.000	0.000
55	A	152	ALA	0	0.003	0.005	13.209	-0.072	-0.072	0.000	0.000	0.000	0.000
56	A	153	GLY	0	0.012	0.014	15.217	0.047	0.047	0.000	0.000	0.000	0.000
57	A	154	THR	0	-0.013	0.001	16.050	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	155	PHE	0	0.046	0.010	18.490	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	156	GLH	0	-0.064	-0.050	17.154	0.025	0.025	0.000	0.000	0.000	0.000
60	A	157	ALA	0	0.074	0.033	19.071	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	158	VAL	0	-0.020	-0.005	18.564	0.009	0.009	0.000	0.000	0.000	0.000
62	A	159	GLY	0	0.001	-0.009	20.525	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	160	GLU	-1	-0.889	-0.943	22.190	-0.041	-0.041	0.000	0.000	0.000	0.000
64	A	161	ILE	0	0.003	0.000	25.409	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	162	SER	0	0.000	0.002	28.700	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	163	THR	0	-0.029	-0.004	31.324	0.006	0.006	0.000	0.000	0.000	0.000
67	A	164	LEU	0	-0.040	-0.016	34.498	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	165	ARG	1	0.839	0.924	35.699	0.038	0.038	0.000	0.000	0.000	0.000
69	A	166	GLU	-1	-0.876	-0.948	37.855	-0.033	-0.033	0.000	0.000	0.000	0.000
70	A	167	ILE	0	0.027	0.012	35.752	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	168	LEU	0	-0.030	-0.011	35.390	0.001	0.001	0.000	0.000	0.000	0.000
72	A	169	ALA	0	0.017	-0.010	38.321	0.001	0.001	0.000	0.000	0.000	0.000
73	A	170	ASP	-1	-0.823	-0.893	35.255	-0.068	-0.068	0.000	0.000	0.000	0.000
74	A	171	GLY	0	0.029	0.027	36.989	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	172	HIS	0	-0.036	-0.030	31.466	0.000	0.000	0.000	0.000	0.000	0.000
76	A	173	ARG	1	0.819	0.902	31.018	0.077	0.077	0.000	0.000	0.000	0.000
77	A	174	ALA	0	0.023	0.015	32.223	0.007	0.007	0.000	0.000	0.000	0.000
78	A	175	LEU	0	-0.022	-0.003	32.977	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	176	VAL	0	-0.005	-0.015	30.442	0.006	0.006	0.000	0.000	0.000	0.000
80	A	177	VAL	0	0.038	0.013	33.951	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	178	GLY	0	0.041	0.026	32.111	0.005	0.005	0.000	0.000	0.000	0.000
82	A	179	HIS	0	-0.031	-0.026	29.192	0.007	0.007	0.000	0.000	0.000	0.000
83	A	180	ALA	0	-0.100	-0.045	33.909	0.003	0.003	0.000	0.000	0.000	0.000
84	A	181	ASP	-1	-0.922	-0.958	35.889	-0.025	-0.025	0.000	0.000	0.000	0.000
85	A	182	GLU	-1	-0.899	-0.939	31.443	-0.044	-0.044	0.000	0.000	0.000	0.000
86	A	183	GLU	-1	-0.854	-0.922	34.163	-0.039	-0.039	0.000	0.000	0.000	0.000
87	A	184	ARG	1	0.834	0.905	26.335	0.086	0.086	0.000	0.000	0.000	0.000
88	A	185	VAL	0	-0.009	-0.003	31.643	0.006	0.006	0.000	0.000	0.000	0.000
89	A	186	VAL	0	-0.049	-0.015	27.513	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	187	TRP	0	-0.023	-0.022	26.077	0.008	0.008	0.000	0.000	0.000	0.000
91	A	188	LEU	0	-0.004	-0.006	27.815	0.003	0.003	0.000	0.000	0.000	0.000
92	A	189	ALA	0	0.013	-0.002	24.897	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	190	ASP	-1	-0.795	-0.893	26.273	-0.066	-0.066	0.000	0.000	0.000	0.000
94	A	191	PRO	0	-0.044	-0.025	25.855	0.005	0.005	0.000	0.000	0.000	0.000
95	A	192	LEU	0	-0.049	-0.010	28.330	0.006	0.006	0.000	0.000	0.000	0.000
96	A	193	ILE	0	-0.031	-0.028	30.911	0.002	0.002	0.000	0.000	0.000	0.000
97	A	194	ALA	0	-0.019	0.013	31.819	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	195	GLU	-1	-0.934	-0.982	33.575	-0.025	-0.025	0.000	0.000	0.000	0.000
99	A	196	ASP	-1	-0.981	-0.988	34.963	0.003	0.003	0.000	0.000	0.000	0.000
100	A	197	LEU	0	-0.055	-0.002	33.375	0.006	0.006	0.000	0.000	0.000	0.000
101	A	198	PRO	0	-0.024	-0.003	37.214	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	199	ASP	-1	-0.818	-0.922	39.679	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	200	GLY	0	-0.011	-0.012	41.096	0.000	0.000	0.000	0.000	0.000	0.000
104	A	201	LEU	0	-0.057	-0.018	41.909	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	202	PRO	0	0.008	-0.002	44.292	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	203	GLU	-1	-0.834	-0.925	45.632	0.013	0.013	0.000	0.000	0.000	0.000
107	A	204	ALA	0	-0.031	-0.002	47.032	0.002	0.002	0.000	0.000	0.000	0.000
108	A	205	LEU	0	-0.063	-0.045	45.809	0.001	0.001	0.000	0.000	0.000	0.000
109	A	206	ASN	0	-0.078	-0.032	45.353	0.002	0.002	0.000	0.000	0.000	0.000
110	A	207	ASP	-1	-0.787	-0.883	39.515	0.040	0.040	0.000	0.000	0.000	0.000
111	A	208	ASP	-1	-0.788	-0.859	38.800	0.012	0.012	0.000	0.000	0.000	0.000
112	A	209	THR	0	-0.023	-0.026	35.073	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	210	ARG	1	0.917	0.970	34.272	-0.039	-0.039	0.000	0.000	0.000	0.000
114	A	211	PRO	0	0.007	-0.002	32.028	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	212	ARG	1	0.680	0.777	34.490	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	213	LYS	1	0.903	0.956	35.777	0.005	0.005	0.000	0.000	0.000	0.000
117	A	214	LEU	0	0.004	-0.007	32.593	0.003	0.003	0.000	0.000	0.000	0.000
118	A	215	ARG	1	0.906	0.949	37.100	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	216	PRO	0	0.004	0.004	38.584	0.000	0.000	0.000	0.000	0.000	0.000
120	A	217	GLY	0	0.003	0.000	38.884	0.003	0.003	0.000	0.000	0.000	0.000
121	A	218	ASP	-1	-0.755	-0.835	35.043	0.003	0.003	0.000	0.000	0.000	0.000
122	A	219	SER	0	-0.031	-0.009	32.440	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	220	LEU	0	0.034	0.003	29.557	0.003	0.003	0.000	0.000	0.000	0.000
124	A	221	LEU	0	0.014	0.025	22.555	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	222	VAL	0	-0.017	-0.018	25.253	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	223	ASP	-1	-0.787	-0.854	18.959	-0.130	-0.130	0.000	0.000	0.000	0.000
127	A	224	THR	0	-0.024	-0.028	22.502	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	225	LYS	1	0.867	0.940	19.907	0.136	0.136	0.000	0.000	0.000	0.000
129	A	226	ALA	0	-0.008	-0.014	19.179	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	227	GLY	0	-0.010	0.004	21.016	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	228	TYR	0	-0.052	-0.030	22.773	0.002	0.002	0.000	0.000	0.000	0.000
132	A	229	ALA	0	0.041	0.037	24.768	0.006	0.006	0.000	0.000	0.000	0.000
133	A	230	PHE	0	-0.037	-0.051	20.618	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	231	GLU	-1	-0.914	-0.957	25.216	0.051	0.051	0.000	0.000	0.000	0.000
135	A	232	ARG	1	0.806	0.899	27.578	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	233	ILE	0	-0.026	-0.008	27.017	0.007	0.007	0.000	0.000	0.000	0.000
137	A	234	PRO	0	-0.006	-0.006	31.133	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	235	LYS	1	0.893	0.937	33.731	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	236	ALA	0	0.008	0.019	36.300	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	237	GLU	-1	-0.864	-0.933	38.857	0.016	0.016	0.000	0.000	0.000	0.000
141	A	238	VAL	0	-0.004	-0.017	40.839	0.003	0.003	0.000	0.000	0.000	0.000
142	A	239	GLU	-1	-0.901	-0.956	42.489	0.021	0.021	0.000	0.000	0.000	0.000
143	A	240	ASP	-1	-0.894	-0.944	42.394	0.034	0.034	0.000	0.000	0.000	0.000
144	A	241	LEU	0	-0.038	-0.017	37.472	0.003	0.003	0.000	0.000	0.000	0.000
145	A	242	VAL	0	0.004	0.003	41.040	0.002	0.002	0.000	0.000	0.000	0.000
146	A	243	LEU	0	-0.051	-0.035	43.740	0.001	0.001	0.000	0.000	0.000	0.000
147	A	244	GLU	-1	-1.008	-1.003	38.756	0.059	0.059	0.000	0.000	0.000	0.000
148	A	245	GLU	-1	-1.005	-0.990	40.955	0.040	0.040	0.000	0.000	0.000	0.000
149	A	246	LEU	0	-0.078	-0.040	42.090	0.000	0.000	0.000	0.000	0.000	0.000
150	A	247	VAL	0	-0.096	-0.033	45.399	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:98:PRO)