FMO DATABASE

FMODB ID: 391LL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1245646.609352
FMO2-HF: Nuclear repulsion	1189087.344461
FMO2-HF: Total energy	-56559.264891
FMO2-MP2: Total energy	-56726.295181

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.
-13.03	-6.877	1.64	-3.508	-4.285	-0.031

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 : 0.026 / q_NPA : 0.003

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	0.006	0.026	3.861	-0.433	1.509	-0.019	-1.048	-0.875	0.001
4	A	101	TYR	0	0.024	-0.002	6.720	-0.023	-0.023	0.000	0.000	0.000	0.000
5	A	102	GLY	0	0.001	0.011	10.279	-0.052	-0.052	0.000	0.000	0.000	0.000
6	A	103	VAL	0	0.000	0.025	13.850	0.035	0.035	0.000	0.000	0.000	0.000
7	A	104	LEU	0	0.020	0.010	17.578	-0.036	-0.036	0.000	0.000	0.000	0.000
8	A	105	LEU	0	-0.045	-0.016	19.665	0.024	0.024	0.000	0.000	0.000	0.000
9	A	106	ALA	0	0.001	-0.017	22.413	0.022	0.022	0.000	0.000	0.000	0.000
10	A	107	THR	0	0.032	0.016	22.596	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	108	HIS	0	-0.036	-0.027	23.142	0.021	0.021	0.000	0.000	0.000	0.000
12	A	109	ASP	-1	-0.908	-0.949	25.511	-0.127	-0.127	0.000	0.000	0.000	0.000
13	A	110	ASP	-1	-0.799	-0.856	24.246	-0.210	-0.210	0.000	0.000	0.000	0.000
14	A	111	ASP	-1	-0.884	-0.931	20.809	-0.213	-0.213	0.000	0.000	0.000	0.000
15	A	112	THR	0	-0.124	-0.093	19.917	-0.052	-0.052	0.000	0.000	0.000	0.000
16	A	113	VAL	0	0.038	0.014	17.812	0.033	0.033	0.000	0.000	0.000	0.000
17	A	114	ASP	-1	-0.843	-0.888	19.512	-0.230	-0.230	0.000	0.000	0.000	0.000
18	A	115	VAL	0	0.015	-0.002	14.729	0.019	0.019	0.000	0.000	0.000	0.000
19	A	116	PHE	0	0.008	0.014	17.212	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	117	THR	0	0.042	-0.023	11.504	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	118	SER	0	-0.027	-0.011	11.093	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	119	GLY	0	0.003	0.008	13.108	0.007	0.007	0.000	0.000	0.000	0.000
23	A	120	ARG	1	0.872	0.941	16.007	0.375	0.375	0.000	0.000	0.000	0.000
24	A	121	LYS	1	0.933	0.963	17.307	0.166	0.166	0.000	0.000	0.000	0.000
25	A	122	MET	0	-0.080	-0.040	12.828	-0.042	-0.042	0.000	0.000	0.000	0.000
26	A	123	ARG	1	0.813	0.897	17.899	0.251	0.251	0.000	0.000	0.000	0.000
27	A	124	LEU	0	-0.031	-0.009	13.006	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	125	THR	0	0.043	0.021	15.989	0.043	0.043	0.000	0.000	0.000	0.000
29	A	126	CYS	0	-0.018	-0.007	15.405	-0.072	-0.072	0.000	0.000	0.000	0.000
30	A	127	SER	0	0.017	0.009	13.365	0.022	0.022	0.000	0.000	0.000	0.000
31	A	128	PRO	0	0.038	-0.001	15.457	0.033	0.033	0.000	0.000	0.000	0.000
32	A	129	ASN	0	-0.055	-0.022	13.690	0.030	0.030	0.000	0.000	0.000	0.000
33	A	130	ILE	0	-0.058	-0.019	14.874	0.031	0.031	0.000	0.000	0.000	0.000
34	A	131	ASP	-1	-0.772	-0.859	18.571	-0.058	-0.058	0.000	0.000	0.000	0.000
35	A	132	ALA	0	0.025	0.002	22.287	0.002	0.002	0.000	0.000	0.000	0.000
36	A	133	ALA	0	-0.039	-0.013	23.756	0.003	0.003	0.000	0.000	0.000	0.000
37	A	134	SER	0	-0.057	-0.056	23.122	0.008	0.008	0.000	0.000	0.000	0.000
38	A	135	LEU	0	-0.031	0.006	19.312	0.008	0.008	0.000	0.000	0.000	0.000
39	A	136	LYS	1	0.831	0.899	22.288	0.037	0.037	0.000	0.000	0.000	0.000
40	A	137	LYS	1	0.898	0.953	22.498	0.068	0.068	0.000	0.000	0.000	0.000
41	A	138	GLY	0	0.053	0.000	22.277	0.016	0.016	0.000	0.000	0.000	0.000
42	A	139	GLN	0	0.001	-0.001	18.496	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	140	THR	0	-0.022	-0.019	13.798	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	141	VAL	0	0.002	-0.004	14.108	0.021	0.021	0.000	0.000	0.000	0.000
45	A	142	ARG	1	0.812	0.883	6.459	0.064	0.064	0.000	0.000	0.000	0.000
46	A	143	LEU	0	-0.019	-0.006	8.439	0.010	0.010	0.000	0.000	0.000	0.000
47	A	144	ASN	0	0.059	0.020	5.787	-0.373	-0.373	0.000	0.000	0.000	0.000
48	A	145	GLU	-1	-0.887	-0.966	2.552	-13.792	-9.581	1.659	-2.460	-3.410	-0.032
49	A	146	ALA	0	-0.073	-0.021	5.434	0.548	0.548	0.000	0.000	0.000	0.000
50	A	147	LEU	0	-0.029	-0.025	8.365	0.347	0.347	0.000	0.000	0.000	0.000
51	A	148	THR	0	0.000	0.007	10.162	0.180	0.180	0.000	0.000	0.000	0.000
52	A	149	VAL	0	0.041	0.012	10.727	-0.135	-0.135	0.000	0.000	0.000	0.000
53	A	150	VAL	0	-0.054	-0.042	8.275	0.027	0.027	0.000	0.000	0.000	0.000
54	A	151	GLU	-1	-0.848	-0.903	11.020	0.345	0.345	0.000	0.000	0.000	0.000
55	A	152	ALA	0	0.008	0.005	13.325	-0.059	-0.059	0.000	0.000	0.000	0.000
56	A	153	GLY	0	0.027	0.021	15.980	0.040	0.040	0.000	0.000	0.000	0.000
57	A	154	THR	0	-0.007	0.008	16.851	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	155	PHE	0	0.042	0.020	19.163	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	156	GLH	0	-0.080	-0.061	17.615	0.026	0.026	0.000	0.000	0.000	0.000
60	A	157	ALA	0	0.060	0.025	19.571	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	158	VAL	0	-0.030	-0.015	19.026	0.008	0.008	0.000	0.000	0.000	0.000
62	A	159	GLY	0	0.005	-0.007	20.480	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	160	GLU	-1	-0.836	-0.874	22.418	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	161	ILE	0	0.000	-0.004	25.599	0.001	0.001	0.000	0.000	0.000	0.000
65	A	162	SER	0	-0.001	-0.012	28.948	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	163	THR	0	-0.044	-0.017	31.366	0.004	0.004	0.000	0.000	0.000	0.000
67	A	164	LEU	0	-0.041	-0.018	34.753	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	165	ARG	1	0.772	0.871	35.839	0.019	0.019	0.000	0.000	0.000	0.000
69	A	166	GLU	-1	-0.872	-0.942	37.896	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	167	ILE	0	0.027	0.009	35.902	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	168	LEU	0	-0.024	-0.009	35.329	0.000	0.000	0.000	0.000	0.000	0.000
72	A	169	ALA	0	0.017	-0.005	38.305	0.001	0.001	0.000	0.000	0.000	0.000
73	A	170	ASP	-1	-0.830	-0.898	35.091	-0.047	-0.047	0.000	0.000	0.000	0.000
74	A	171	GLY	0	0.011	0.014	36.854	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	172	HIS	0	-0.019	-0.018	31.528	0.001	0.001	0.000	0.000	0.000	0.000
76	A	173	ARG	1	0.827	0.897	31.161	0.053	0.053	0.000	0.000	0.000	0.000
77	A	174	ALA	0	0.035	0.017	32.415	0.004	0.004	0.000	0.000	0.000	0.000
78	A	175	LEU	0	-0.039	-0.004	33.090	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	176	VAL	0	0.001	-0.011	30.667	0.004	0.004	0.000	0.000	0.000	0.000
80	A	177	VAL	0	0.021	0.003	34.175	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	178	GLY	0	0.034	0.033	32.492	0.004	0.004	0.000	0.000	0.000	0.000
82	A	179	HIS	0	-0.050	-0.044	29.419	0.006	0.006	0.000	0.000	0.000	0.000
83	A	180	ALA	0	-0.071	-0.039	34.220	0.002	0.002	0.000	0.000	0.000	0.000
84	A	181	ASP	-1	-0.918	-0.943	36.303	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	182	GLU	-1	-0.872	-0.936	31.722	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	183	GLU	-1	-0.830	-0.899	34.009	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	184	ARG	1	0.817	0.901	26.797	0.043	0.043	0.000	0.000	0.000	0.000
88	A	185	VAL	0	0.001	0.001	31.937	0.003	0.003	0.000	0.000	0.000	0.000
89	A	186	VAL	0	-0.042	-0.006	27.625	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	187	TRP	0	-0.027	-0.024	26.583	0.003	0.003	0.000	0.000	0.000	0.000
91	A	188	LEU	0	0.007	0.006	28.048	0.006	0.006	0.000	0.000	0.000	0.000
92	A	189	ALA	0	0.014	0.004	25.021	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	190	ASP	-1	-0.787	-0.889	26.743	-0.041	-0.041	0.000	0.000	0.000	0.000
94	A	191	PRO	0	-0.046	-0.028	26.197	0.003	0.003	0.000	0.000	0.000	0.000
95	A	192	LEU	0	-0.046	-0.012	28.395	0.005	0.005	0.000	0.000	0.000	0.000
96	A	193	ILE	0	-0.053	-0.033	31.252	0.000	0.000	0.000	0.000	0.000	0.000
97	A	194	ALA	0	-0.004	0.016	32.277	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	195	GLU	-1	-0.929	-0.979	34.107	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	196	ASP	-1	-0.972	-0.979	35.475	0.012	0.012	0.000	0.000	0.000	0.000
100	A	197	LEU	0	-0.050	-0.008	33.675	0.005	0.005	0.000	0.000	0.000	0.000
101	A	198	PRO	0	-0.009	0.004	37.697	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	199	ASP	-1	-0.834	-0.921	40.154	0.008	0.008	0.000	0.000	0.000	0.000
103	A	200	GLY	0	0.021	0.002	41.192	0.000	0.000	0.000	0.000	0.000	0.000
104	A	201	LEU	0	-0.055	-0.010	42.130	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	202	PRO	0	-0.006	-0.013	44.492	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	203	GLU	-1	-0.869	-0.935	46.090	0.022	0.022	0.000	0.000	0.000	0.000
107	A	204	ALA	0	-0.005	0.001	47.432	0.002	0.002	0.000	0.000	0.000	0.000
108	A	205	LEU	0	-0.067	-0.044	46.165	0.001	0.001	0.000	0.000	0.000	0.000
109	A	206	ASN	0	-0.063	-0.027	45.673	0.002	0.002	0.000	0.000	0.000	0.000
110	A	207	ASP	-1	-0.796	-0.865	39.743	0.048	0.048	0.000	0.000	0.000	0.000
111	A	208	ASP	-1	-0.750	-0.845	39.264	0.023	0.023	0.000	0.000	0.000	0.000
112	A	209	THR	0	-0.040	-0.044	35.482	0.000	0.000	0.000	0.000	0.000	0.000
113	A	210	ARG	1	0.916	0.970	34.702	-0.046	-0.046	0.000	0.000	0.000	0.000
114	A	211	PRO	0	0.011	-0.003	32.362	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	212	ARG	1	0.686	0.787	34.732	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	213	LYS	1	0.886	0.949	36.010	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	214	LEU	0	0.018	0.005	33.023	0.003	0.003	0.000	0.000	0.000	0.000
118	A	215	ARG	1	0.852	0.906	37.340	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	216	PRO	0	-0.009	-0.011	39.097	0.001	0.001	0.000	0.000	0.000	0.000
120	A	217	GLY	0	0.032	0.025	39.228	0.002	0.002	0.000	0.000	0.000	0.000
121	A	218	ASP	-1	-0.735	-0.833	35.171	0.019	0.019	0.000	0.000	0.000	0.000
122	A	219	SER	0	-0.022	0.002	32.977	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	220	LEU	0	0.028	0.013	29.840	0.004	0.004	0.000	0.000	0.000	0.000
124	A	221	LEU	0	0.008	0.030	23.218	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	222	VAL	0	-0.030	-0.030	25.306	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	223	ASP	-1	-0.781	-0.853	19.256	-0.045	-0.045	0.000	0.000	0.000	0.000
127	A	224	THR	0	-0.027	-0.042	22.841	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	225	LYS	1	0.862	0.934	20.192	0.060	0.060	0.000	0.000	0.000	0.000
129	A	226	ALA	0	0.000	-0.010	19.306	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	227	GLY	0	-0.017	0.001	21.108	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	228	TYR	0	-0.074	-0.046	22.956	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	229	ALA	0	0.045	0.038	25.085	0.007	0.007	0.000	0.000	0.000	0.000
133	A	230	PHE	0	-0.032	-0.043	20.837	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	231	GLU	-1	-0.916	-0.959	25.395	0.071	0.071	0.000	0.000	0.000	0.000
135	A	232	ARG	1	0.803	0.889	27.841	-0.034	-0.034	0.000	0.000	0.000	0.000
136	A	233	ILE	0	-0.022	-0.012	27.560	0.005	0.005	0.000	0.000	0.000	0.000
137	A	234	PRO	0	-0.018	-0.010	31.673	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	235	LYS	1	0.886	0.931	34.142	-0.027	-0.027	0.000	0.000	0.000	0.000
139	A	236	ALA	0	0.027	0.026	36.845	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	237	GLU	-1	-0.871	-0.937	39.661	0.029	0.029	0.000	0.000	0.000	0.000
141	A	238	VAL	0	-0.015	-0.014	41.872	0.003	0.003	0.000	0.000	0.000	0.000
142	A	239	GLU	-1	-0.891	-0.955	43.399	0.031	0.031	0.000	0.000	0.000	0.000
143	A	240	ASP	-1	-0.904	-0.950	43.160	0.042	0.042	0.000	0.000	0.000	0.000
144	A	241	LEU	0	-0.031	-0.016	38.042	0.003	0.003	0.000	0.000	0.000	0.000
145	A	242	VAL	0	0.006	0.001	41.703	0.002	0.002	0.000	0.000	0.000	0.000
146	A	243	LEU	0	-0.056	-0.032	44.483	0.000	0.000	0.000	0.000	0.000	0.000
147	A	244	GLU	-1	-0.998	-1.001	39.008	0.068	0.068	0.000	0.000	0.000	0.000
148	A	245	GLU	-1	-1.005	-0.991	41.539	0.050	0.050	0.000	0.000	0.000	0.000
149	A	246	LEU	0	-0.077	-0.036	42.758	0.000	0.000	0.000	0.000	0.000	0.000
150	A	247	VAL	0	-0.107	-0.038	46.309	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:98:PRO)