FMO DATABASE

FMODB ID: 6671Z

Calculation Name: 2F5J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2F5J

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UBU8

Base Structure: X-ray

Registration Date: 2023-03-13

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	157
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1621044.626593
FMO2-HF: Nuclear repulsion	1558248.754301
FMO2-HF: Total energy	-62795.872292
FMO2-MP2: Total energy	-62982.845218

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:156:VAL)

Summations of interaction energy for fragment #1(A:156:VAL)

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.
-12.047	-6.434	10.866	-4.322	-12.157	-0.03

Interaction energy analysis for fragmet #1(A:156:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.011

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	158	VAL	0	0.061	0.032	2.382	-1.955	0.224	0.628	-0.991	-1.815	0.003
4	A	159	LYS	1	0.891	0.926	4.732	-1.073	-1.029	-0.001	-0.010	-0.033	0.000
5	A	160	ILE	0	0.068	0.035	8.502	-0.067	-0.067	0.000	0.000	0.000	0.000
6	A	161	PRO	0	-0.004	-0.009	10.928	0.072	0.072	0.000	0.000	0.000	0.000
7	A	162	GLU	-1	-0.810	-0.891	14.177	0.253	0.253	0.000	0.000	0.000	0.000
8	A	163	GLU	-1	-0.891	-0.959	16.855	0.029	0.029	0.000	0.000	0.000	0.000
9	A	164	LEU	0	-0.003	-0.004	14.579	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	165	LYS	1	0.804	0.893	13.582	-0.315	-0.315	0.000	0.000	0.000	0.000
11	A	166	PRO	0	0.024	0.008	17.270	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	167	TRP	0	0.100	0.055	18.302	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	168	LEU	0	-0.021	-0.003	13.497	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	169	VAL	0	-0.027	-0.007	18.123	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	170	ASP	-1	-0.871	-0.933	20.991	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	171	ASP	-1	-0.869	-0.928	19.193	-0.163	-0.163	0.000	0.000	0.000	0.000
17	A	172	TRP	0	-0.027	-0.025	20.097	0.000	0.000	0.000	0.000	0.000	0.000
18	A	173	ASP	-1	-0.832	-0.911	21.913	-0.029	-0.029	0.000	0.000	0.000	0.000
19	A	174	LEU	0	0.017	0.002	24.897	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	175	ILE	0	-0.025	0.022	22.873	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	176	THR	0	-0.068	-0.039	23.420	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	177	ARG	1	0.774	0.873	26.361	0.021	0.021	0.000	0.000	0.000	0.000
23	A	178	GLN	0	-0.064	-0.045	29.039	0.001	0.001	0.000	0.000	0.000	0.000
24	A	179	LYS	1	0.860	0.955	29.572	0.074	0.074	0.000	0.000	0.000	0.000
25	A	180	GLN	0	0.040	0.009	28.918	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	181	LEU	0	-0.022	-0.019	27.137	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	182	PHE	0	-0.002	-0.010	24.042	0.005	0.005	0.000	0.000	0.000	0.000
28	A	183	TYR	0	0.018	0.001	26.323	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	184	LEU	0	-0.046	-0.002	24.561	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	185	PRO	0	0.037	0.001	27.639	0.006	0.006	0.000	0.000	0.000	0.000
31	A	186	ALA	0	-0.011	-0.014	24.680	0.011	0.011	0.000	0.000	0.000	0.000
32	A	187	LYS	1	0.953	0.980	26.698	0.079	0.079	0.000	0.000	0.000	0.000
33	A	188	LYS	1	0.806	0.894	23.521	0.136	0.136	0.000	0.000	0.000	0.000
34	A	189	ASN	0	0.019	0.025	22.991	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	190	VAL	0	0.012	0.010	16.666	0.004	0.004	0.000	0.000	0.000	0.000
36	A	191	ASP	-1	-0.822	-0.915	19.203	-0.278	-0.278	0.000	0.000	0.000	0.000
37	A	192	SER	0	0.066	0.040	21.091	0.010	0.010	0.000	0.000	0.000	0.000
38	A	193	ILE	0	-0.027	-0.003	17.957	0.009	0.009	0.000	0.000	0.000	0.000
39	A	194	LEU	0	-0.039	-0.033	14.607	0.005	0.005	0.000	0.000	0.000	0.000
40	A	195	GLU	-1	-0.999	-0.996	18.402	-0.146	-0.146	0.000	0.000	0.000	0.000
41	A	196	ASP	-1	-0.771	-0.888	21.747	-0.108	-0.108	0.000	0.000	0.000	0.000
42	A	197	TYR	0	-0.112	-0.068	14.575	0.002	0.002	0.000	0.000	0.000	0.000
43	A	198	ALA	0	0.017	-0.002	19.319	0.014	0.014	0.000	0.000	0.000	0.000
44	A	199	ASN	0	-0.041	-0.025	20.124	0.012	0.012	0.000	0.000	0.000	0.000
45	A	200	TYR	0	-0.022	-0.015	19.329	0.018	0.018	0.000	0.000	0.000	0.000
46	A	201	LYS	1	0.803	0.908	16.694	0.064	0.064	0.000	0.000	0.000	0.000
47	A	202	LYS	1	0.916	0.978	20.820	0.164	0.164	0.000	0.000	0.000	0.000
48	A	203	SER	0	-0.001	0.010	23.387	0.014	0.014	0.000	0.000	0.000	0.000
49	A	212	TYR	0	0.037	-0.002	15.853	0.019	0.019	0.000	0.000	0.000	0.000
50	A	213	ALA	0	0.064	0.039	13.629	-0.034	-0.034	0.000	0.000	0.000	0.000
51	A	214	VAL	0	0.011	0.007	13.978	-0.047	-0.047	0.000	0.000	0.000	0.000
52	A	215	ASN	0	-0.021	-0.017	15.395	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	216	GLU	-1	-0.878	-0.928	13.142	-0.443	-0.443	0.000	0.000	0.000	0.000
54	A	217	VAL	0	-0.028	-0.014	9.909	-0.073	-0.073	0.000	0.000	0.000	0.000
55	A	218	VAL	0	-0.029	-0.014	11.655	-0.061	-0.061	0.000	0.000	0.000	0.000
56	A	219	ALA	0	0.032	0.018	14.379	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	220	GLY	0	0.049	0.021	10.923	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	221	ILE	0	-0.041	-0.023	9.424	-0.098	-0.098	0.000	0.000	0.000	0.000
59	A	222	LYS	1	0.922	0.959	11.530	0.289	0.289	0.000	0.000	0.000	0.000
60	A	223	GLU	-1	-0.935	-0.958	13.055	-0.494	-0.494	0.000	0.000	0.000	0.000
61	A	224	TYR	0	-0.021	-0.028	8.289	-0.172	-0.172	0.000	0.000	0.000	0.000
62	A	225	PHE	0	-0.027	-0.020	11.638	0.014	0.014	0.000	0.000	0.000	0.000
63	A	226	ASN	0	0.036	-0.002	13.992	0.052	0.052	0.000	0.000	0.000	0.000
64	A	227	VAL	0	0.010	0.031	13.877	0.033	0.033	0.000	0.000	0.000	0.000
65	A	228	MET	0	-0.059	-0.031	9.375	-0.048	-0.048	0.000	0.000	0.000	0.000
66	A	229	LEU	0	-0.003	0.018	14.324	0.037	0.037	0.000	0.000	0.000	0.000
67	A	230	GLY	0	0.075	0.016	16.927	0.023	0.023	0.000	0.000	0.000	0.000
68	A	231	THR	0	-0.044	-0.016	16.786	0.025	0.025	0.000	0.000	0.000	0.000
69	A	232	GLN	0	-0.064	-0.032	11.849	0.052	0.052	0.000	0.000	0.000	0.000
70	A	233	LEU	0	-0.080	-0.020	12.477	0.013	0.013	0.000	0.000	0.000	0.000
71	A	234	LEU	0	0.019	0.043	16.268	0.043	0.043	0.000	0.000	0.000	0.000
72	A	235	TYR	0	0.024	0.012	18.196	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	236	LYS	1	0.963	0.960	21.786	0.124	0.124	0.000	0.000	0.000	0.000
74	A	237	PHE	0	0.006	-0.007	24.559	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	238	GLU	-1	-0.653	-0.797	21.938	-0.188	-0.188	0.000	0.000	0.000	0.000
76	A	239	ARG	1	0.872	0.952	21.025	0.219	0.219	0.000	0.000	0.000	0.000
77	A	240	PRO	0	0.020	0.009	26.145	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	241	GLN	0	0.080	0.044	26.147	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	242	TYR	0	-0.021	-0.013	22.416	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	243	ALA	0	-0.020	-0.022	26.179	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	244	GLU	-1	-0.893	-0.943	28.897	-0.117	-0.117	0.000	0.000	0.000	0.000
82	A	245	ILE	0	-0.011	0.009	25.328	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	246	LEU	0	-0.065	-0.045	24.820	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	247	ALA	0	-0.080	-0.034	28.412	0.001	0.001	0.000	0.000	0.000	0.000
85	A	248	ASP	-1	-0.913	-0.964	31.735	-0.118	-0.118	0.000	0.000	0.000	0.000
86	A	249	HIS	0	-0.096	-0.055	28.648	0.000	0.000	0.000	0.000	0.000	0.000
87	A	250	PRO	0	0.032	0.029	28.504	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	251	ASP	-1	-0.958	-0.990	27.597	-0.179	-0.179	0.000	0.000	0.000	0.000
89	A	252	ALA	0	-0.040	-0.007	26.561	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	253	PRO	0	0.002	0.011	21.305	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	254	MET	0	0.075	0.020	19.283	0.016	0.016	0.000	0.000	0.000	0.000
92	A	255	SER	0	-0.071	-0.050	18.193	0.013	0.013	0.000	0.000	0.000	0.000
93	A	256	GLN	0	0.025	0.014	19.929	0.010	0.010	0.000	0.000	0.000	0.000
94	A	257	VAL	0	-0.012	0.009	23.113	0.020	0.020	0.000	0.000	0.000	0.000
95	A	258	TYR	0	0.054	0.016	20.464	0.013	0.013	0.000	0.000	0.000	0.000
96	A	259	GLY	0	0.083	0.025	21.475	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	260	ALA	0	-0.016	-0.006	18.644	-0.028	-0.028	0.000	0.000	0.000	0.000
98	A	261	PRO	0	0.026	0.024	17.427	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	262	HIS	0	0.044	-0.001	16.790	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	263	LEU	0	0.003	0.001	13.431	-0.058	-0.058	0.000	0.000	0.000	0.000
101	A	264	LEU	0	-0.008	-0.009	12.522	-0.058	-0.058	0.000	0.000	0.000	0.000
102	A	265	ARG	1	0.724	0.826	12.135	0.193	0.193	0.000	0.000	0.000	0.000
103	A	266	LEU	0	0.031	0.035	8.887	-0.076	-0.076	0.000	0.000	0.000	0.000
104	A	267	PHE	0	-0.052	-0.023	7.526	-0.225	-0.225	0.000	0.000	0.000	0.000
105	A	268	VAL	0	-0.021	-0.009	7.037	-0.040	-0.040	0.000	0.000	0.000	0.000
106	A	269	ARG	1	0.888	0.933	8.530	0.464	0.464	0.000	0.000	0.000	0.000
107	A	270	ILE	0	0.030	0.021	4.755	-0.399	-0.295	-0.001	-0.007	-0.096	0.000
108	A	271	GLY	0	0.016	0.009	2.526	-0.926	-0.737	1.732	-0.876	-1.045	0.000
109	A	272	ALA	0	-0.005	-0.010	2.344	-4.314	-3.650	2.496	-0.888	-2.272	-0.026
110	A	273	MET	0	0.023	0.022	4.955	-0.039	0.091	-0.001	-0.008	-0.121	0.000
111	A	274	LEU	0	0.007	-0.030	2.568	-0.978	0.069	0.528	-0.342	-1.233	-0.002
112	A	275	ALA	0	-0.054	-0.019	2.273	-2.294	-0.738	1.405	-1.276	-1.685	-0.003
113	A	276	TYR	0	-0.048	-0.012	3.053	2.051	1.278	0.072	0.895	-0.194	-0.001
114	A	277	THR	0	-0.030	0.004	5.211	0.288	0.288	0.000	0.000	0.000	0.000
115	A	278	PRO	0	0.008	0.011	6.529	-0.105	-0.105	0.000	0.000	0.000	0.000
116	A	279	LEU	0	-0.034	-0.026	4.015	-0.028	0.089	-0.001	-0.014	-0.103	0.000
117	A	280	ASP	-1	-0.791	-0.827	7.203	-0.112	-0.112	0.000	0.000	0.000	0.000
118	A	281	GLU	-1	-0.899	-0.974	7.694	0.584	0.584	0.000	0.000	0.000	0.000
119	A	282	LYS	1	0.941	0.959	8.581	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	283	SER	0	-0.023	-0.059	9.011	0.041	0.041	0.000	0.000	0.000	0.000
121	A	284	LEU	0	0.030	0.025	2.089	-0.163	-0.868	3.048	-0.482	-1.862	-0.001
122	A	285	ALA	0	0.014	0.007	5.373	0.065	0.065	0.000	0.000	0.000	0.000
123	A	286	LEU	0	-0.024	-0.008	7.202	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	287	LEU	0	0.037	0.010	4.006	-0.155	-0.003	0.000	-0.017	-0.135	0.000
125	A	288	LEU	0	0.003	-0.011	2.688	-0.909	-0.114	0.963	-0.293	-1.465	0.000
126	A	289	ASN	0	-0.044	-0.017	5.096	0.106	0.111	-0.001	-0.002	-0.002	0.000
127	A	290	TYR	0	0.011	-0.004	8.872	0.012	0.012	0.000	0.000	0.000	0.000
128	A	291	LEU	0	-0.001	0.017	4.328	-0.107	0.002	-0.001	-0.011	-0.096	0.000
129	A	292	HIS	0	0.022	0.016	6.540	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	293	ASP	-1	-0.883	-0.918	9.464	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	294	PHE	0	0.030	0.023	11.313	0.001	0.001	0.000	0.000	0.000	0.000
132	A	295	LEU	0	0.006	0.002	8.249	0.022	0.022	0.000	0.000	0.000	0.000
133	A	296	LYS	1	0.951	0.970	12.465	-0.117	-0.117	0.000	0.000	0.000	0.000
134	A	297	TYR	0	-0.003	-0.003	15.157	0.008	0.008	0.000	0.000	0.000	0.000
135	A	298	LEU	0	0.011	0.004	13.598	0.003	0.003	0.000	0.000	0.000	0.000
136	A	299	ALA	0	0.000	-0.008	16.324	0.004	0.004	0.000	0.000	0.000	0.000
137	A	300	LYS	1	0.934	0.979	18.038	0.028	0.028	0.000	0.000	0.000	0.000
138	A	301	ASN	0	-0.082	-0.041	20.183	0.007	0.007	0.000	0.000	0.000	0.000
139	A	302	SER	0	0.032	0.010	20.161	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	303	ALA	0	-0.013	0.001	21.633	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	304	THR	0	-0.034	-0.020	24.864	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	305	LEU	0	-0.048	-0.014	19.375	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	306	PHE	0	-0.041	-0.029	16.873	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	307	SER	0	0.068	0.039	22.493	0.017	0.017	0.000	0.000	0.000	0.000
145	A	308	ALA	0	0.029	0.000	25.904	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	309	SER	0	-0.036	-0.021	27.731	0.000	0.000	0.000	0.000	0.000	0.000
147	A	310	ASP	-1	-0.946	-0.952	26.310	-0.088	-0.088	0.000	0.000	0.000	0.000
148	A	311	TYR	0	-0.055	-0.024	22.271	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	312	GLU	-1	-0.883	-0.939	29.022	-0.071	-0.071	0.000	0.000	0.000	0.000
150	A	313	VAL	0	-0.041	-0.028	31.590	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	314	ALA	0	-0.001	0.012	31.933	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	315	PRO	0	0.041	0.019	33.847	0.006	0.006	0.000	0.000	0.000	0.000
153	A	316	PRO	0	-0.005	-0.012	36.765	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	317	GLU	-1	-0.904	-0.976	38.515	-0.066	-0.066	0.000	0.000	0.000	0.000
155	A	318	TYR	0	0.000	-0.001	28.576	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	319	HIS	0	-0.051	-0.028	34.252	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	320	ARG	1	0.899	0.975	35.641	0.057	0.057	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:156:VAL)