FMO DATABASE

FMODB ID: R5M78

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1621715.687364
FMO2-HF: Nuclear repulsion	1558918.050031
FMO2-HF: Total energy	-62797.637334
FMO2-MP2: Total energy	-62984.370902

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.
-10.876	-5.345	12.33	-4.004	-13.857	-0.035

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 : 0.014 / q_NPA : 0.009

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	0.050	0.030	2.562	-2.177	0.220	0.347	-1.103	-1.642	0.001
4	A	159	LYS	1	0.922	0.955	4.757	-0.900	-0.855	-0.001	-0.011	-0.033	0.000
5	A	160	ILE	0	0.050	0.024	8.574	-0.049	-0.049	0.000	0.000	0.000	0.000
6	A	161	PRO	0	0.018	-0.003	10.963	0.071	0.071	0.000	0.000	0.000	0.000
7	A	162	GLU	-1	-0.809	-0.904	14.166	0.248	0.248	0.000	0.000	0.000	0.000
8	A	163	GLU	-1	-0.859	-0.914	17.119	0.003	0.003	0.000	0.000	0.000	0.000
9	A	164	LEU	0	-0.006	-0.003	14.584	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	165	LYS	1	0.779	0.885	13.521	-0.283	-0.283	0.000	0.000	0.000	0.000
11	A	166	PRO	0	0.008	0.001	17.441	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	167	TRP	0	0.081	0.050	18.343	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	168	LEU	0	-0.025	-0.016	13.695	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	169	VAL	0	-0.036	-0.012	18.306	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	170	ASP	-1	-0.861	-0.932	21.493	-0.024	-0.024	0.000	0.000	0.000	0.000
16	A	171	ASP	-1	-0.751	-0.844	19.698	-0.164	-0.164	0.000	0.000	0.000	0.000
17	A	172	TRP	0	-0.010	0.002	20.567	0.003	0.003	0.000	0.000	0.000	0.000
18	A	173	ASP	-1	-0.805	-0.880	22.364	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	174	LEU	0	-0.009	0.008	25.112	0.000	0.000	0.000	0.000	0.000	0.000
20	A	175	ILE	0	-0.003	0.019	23.337	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	176	THR	0	-0.070	-0.038	23.798	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	177	ARG	1	0.772	0.858	26.438	0.020	0.020	0.000	0.000	0.000	0.000
23	A	178	GLN	0	-0.018	-0.018	29.329	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	179	LYS	1	0.819	0.929	29.665	0.065	0.065	0.000	0.000	0.000	0.000
25	A	180	GLN	0	0.005	-0.012	28.943	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	181	LEU	0	-0.007	-0.007	27.509	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	182	PHE	0	-0.012	-0.007	24.269	0.004	0.004	0.000	0.000	0.000	0.000
28	A	183	TYR	0	0.017	0.005	26.473	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	184	LEU	0	-0.044	-0.010	24.609	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	185	PRO	0	0.041	0.016	27.522	0.005	0.005	0.000	0.000	0.000	0.000
31	A	186	ALA	0	-0.028	-0.019	24.358	0.010	0.010	0.000	0.000	0.000	0.000
32	A	187	LYS	1	0.846	0.916	26.323	0.088	0.088	0.000	0.000	0.000	0.000
33	A	188	LYS	1	0.811	0.893	23.626	0.149	0.149	0.000	0.000	0.000	0.000
34	A	189	ASN	0	0.030	0.016	22.931	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	190	VAL	0	0.010	0.006	16.460	0.003	0.003	0.000	0.000	0.000	0.000
36	A	191	ASP	-1	-0.780	-0.869	18.941	-0.293	-0.293	0.000	0.000	0.000	0.000
37	A	192	SER	0	0.031	0.019	20.675	0.011	0.011	0.000	0.000	0.000	0.000
38	A	193	ILE	0	-0.021	0.001	17.731	0.011	0.011	0.000	0.000	0.000	0.000
39	A	194	LEU	0	-0.060	-0.037	14.351	0.003	0.003	0.000	0.000	0.000	0.000
40	A	195	GLU	-1	-0.928	-0.957	18.120	-0.158	-0.158	0.000	0.000	0.000	0.000
41	A	196	ASP	-1	-0.823	-0.895	21.168	-0.125	-0.125	0.000	0.000	0.000	0.000
42	A	197	TYR	0	-0.061	-0.058	14.257	0.000	0.000	0.000	0.000	0.000	0.000
43	A	198	ALA	0	-0.002	-0.011	19.105	0.013	0.013	0.000	0.000	0.000	0.000
44	A	199	ASN	0	-0.035	-0.024	19.864	0.019	0.019	0.000	0.000	0.000	0.000
45	A	200	TYR	0	-0.034	-0.017	18.655	0.017	0.017	0.000	0.000	0.000	0.000
46	A	201	LYS	1	0.812	0.885	16.416	0.092	0.092	0.000	0.000	0.000	0.000
47	A	202	LYS	1	0.867	0.953	20.386	0.190	0.190	0.000	0.000	0.000	0.000
48	A	203	SER	0	-0.020	0.003	23.158	0.014	0.014	0.000	0.000	0.000	0.000
49	A	212	TYR	0	0.052	0.010	15.189	0.014	0.014	0.000	0.000	0.000	0.000
50	A	213	ALA	0	0.039	0.017	13.231	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	214	VAL	0	0.015	0.009	13.756	-0.048	-0.048	0.000	0.000	0.000	0.000
52	A	215	ASN	0	0.019	0.009	15.488	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	216	GLU	-1	-0.882	-0.938	12.899	-0.432	-0.432	0.000	0.000	0.000	0.000
54	A	217	VAL	0	-0.026	-0.006	9.766	-0.090	-0.090	0.000	0.000	0.000	0.000
55	A	218	VAL	0	-0.023	-0.007	11.543	-0.060	-0.060	0.000	0.000	0.000	0.000
56	A	219	ALA	0	0.031	0.013	14.326	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	220	GLY	0	0.030	0.016	10.285	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	221	ILE	0	-0.053	-0.040	8.907	-0.088	-0.088	0.000	0.000	0.000	0.000
59	A	222	LYS	1	0.877	0.941	11.238	0.314	0.314	0.000	0.000	0.000	0.000
60	A	223	GLU	-1	-0.881	-0.945	13.344	-0.456	-0.456	0.000	0.000	0.000	0.000
61	A	224	TYR	0	-0.011	-0.020	7.457	-0.170	-0.170	0.000	0.000	0.000	0.000
62	A	225	PHE	0	-0.020	-0.023	11.385	0.013	0.013	0.000	0.000	0.000	0.000
63	A	226	ASN	0	0.018	-0.003	13.732	0.056	0.056	0.000	0.000	0.000	0.000
64	A	227	VAL	0	-0.015	0.010	13.687	0.033	0.033	0.000	0.000	0.000	0.000
65	A	228	MET	0	-0.043	-0.023	8.749	-0.045	-0.045	0.000	0.000	0.000	0.000
66	A	229	LEU	0	-0.017	0.004	14.172	0.041	0.041	0.000	0.000	0.000	0.000
67	A	230	GLY	0	0.073	0.017	17.000	0.026	0.026	0.000	0.000	0.000	0.000
68	A	231	THR	0	-0.057	-0.044	16.033	0.033	0.033	0.000	0.000	0.000	0.000
69	A	232	GLN	0	-0.036	-0.002	12.387	0.068	0.068	0.000	0.000	0.000	0.000
70	A	233	LEU	0	-0.030	0.005	12.381	0.002	0.002	0.000	0.000	0.000	0.000
71	A	234	LEU	0	0.024	0.054	15.867	0.044	0.044	0.000	0.000	0.000	0.000
72	A	235	TYR	0	0.017	0.007	18.678	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	236	LYS	1	0.907	0.934	21.339	0.110	0.110	0.000	0.000	0.000	0.000
74	A	237	PHE	0	0.021	0.007	24.321	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	238	GLU	-1	-0.671	-0.802	21.878	-0.197	-0.197	0.000	0.000	0.000	0.000
76	A	239	ARG	1	0.823	0.905	19.672	0.230	0.230	0.000	0.000	0.000	0.000
77	A	240	PRO	0	0.016	0.013	25.931	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	241	GLN	0	0.097	0.051	26.969	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	242	TYR	0	-0.034	-0.024	22.455	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	243	ALA	0	-0.004	-0.015	26.168	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	244	GLU	-1	-0.886	-0.947	28.968	-0.117	-0.117	0.000	0.000	0.000	0.000
82	A	245	ILE	0	0.008	0.006	25.695	0.000	0.000	0.000	0.000	0.000	0.000
83	A	246	LEU	0	-0.079	-0.040	24.911	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	247	ALA	0	-0.059	-0.022	28.655	0.002	0.002	0.000	0.000	0.000	0.000
85	A	248	ASP	-1	-0.908	-0.954	31.980	-0.115	-0.115	0.000	0.000	0.000	0.000
86	A	249	HIS	0	-0.090	-0.058	28.441	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	250	PRO	0	0.032	0.026	28.293	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	251	ASP	-1	-0.933	-0.976	27.502	-0.182	-0.182	0.000	0.000	0.000	0.000
89	A	252	ALA	0	-0.056	-0.014	26.438	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	253	PRO	0	-0.009	0.008	20.907	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	254	MET	0	0.077	0.021	19.309	0.015	0.015	0.000	0.000	0.000	0.000
92	A	255	SER	0	-0.048	-0.055	17.883	0.007	0.007	0.000	0.000	0.000	0.000
93	A	256	GLN	0	0.020	0.006	19.737	0.011	0.011	0.000	0.000	0.000	0.000
94	A	257	VAL	0	-0.018	0.020	22.935	0.020	0.020	0.000	0.000	0.000	0.000
95	A	258	TYR	0	0.078	0.028	20.436	0.010	0.010	0.000	0.000	0.000	0.000
96	A	259	GLY	0	0.071	0.014	21.257	0.001	0.001	0.000	0.000	0.000	0.000
97	A	260	ALA	0	0.005	0.010	18.286	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	261	PRO	0	0.006	0.014	17.231	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	262	HIS	0	0.040	0.011	16.735	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	263	LEU	0	0.015	0.011	13.117	-0.061	-0.061	0.000	0.000	0.000	0.000
101	A	264	LEU	0	-0.020	-0.011	12.551	-0.069	-0.069	0.000	0.000	0.000	0.000
102	A	265	ARG	1	0.767	0.837	12.171	0.200	0.200	0.000	0.000	0.000	0.000
103	A	266	LEU	0	0.000	0.012	9.108	-0.078	-0.078	0.000	0.000	0.000	0.000
104	A	267	PHE	0	-0.002	-0.011	7.556	-0.229	-0.229	0.000	0.000	0.000	0.000
105	A	268	VAL	0	-0.054	-0.007	7.457	-0.058	-0.058	0.000	0.000	0.000	0.000
106	A	269	ARG	1	0.858	0.922	8.384	0.477	0.477	0.000	0.000	0.000	0.000
107	A	270	ILE	0	0.038	0.019	4.961	-0.323	-0.323	0.000	0.000	0.000	0.000
108	A	271	GLY	0	0.017	0.008	2.358	-0.788	-0.684	1.794	-0.846	-1.052	0.001
109	A	272	ALA	0	-0.032	-0.022	2.473	-3.451	-2.724	1.685	-0.315	-2.097	-0.023
110	A	273	MET	0	0.016	0.011	5.093	0.088	0.208	-0.001	-0.007	-0.111	0.000
111	A	274	LEU	0	0.048	0.010	2.464	-1.617	-0.533	1.829	-0.763	-2.150	-0.003
112	A	275	ALA	0	-0.063	-0.013	2.343	-1.870	-0.471	1.903	-1.227	-2.075	-0.005
113	A	276	TYR	0	-0.022	0.002	2.994	2.212	1.130	0.133	1.144	-0.195	-0.001
114	A	277	THR	0	-0.066	-0.035	4.363	0.568	0.628	-0.001	-0.006	-0.052	0.000
115	A	278	PRO	0	-0.013	-0.006	6.405	-0.042	-0.042	0.000	0.000	0.000	0.000
116	A	279	LEU	0	-0.003	-0.007	4.081	-0.048	0.085	0.000	-0.015	-0.118	0.000
117	A	280	ASP	-1	-0.778	-0.865	7.554	0.022	0.022	0.000	0.000	0.000	0.000
118	A	281	GLU	-1	-0.898	-0.960	7.871	0.390	0.390	0.000	0.000	0.000	0.000
119	A	282	LYS	1	0.919	0.954	8.618	-0.074	-0.074	0.000	0.000	0.000	0.000
120	A	283	SER	0	-0.005	-0.020	8.849	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	284	LEU	0	-0.007	0.006	2.218	-0.583	-0.739	2.530	-0.414	-1.958	-0.004
122	A	285	ALA	0	-0.001	-0.005	4.945	0.009	0.070	-0.001	-0.002	-0.059	0.000
123	A	286	LEU	0	-0.024	-0.010	7.261	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	287	LEU	0	0.038	0.019	4.242	-0.154	0.008	-0.001	-0.017	-0.144	0.000
125	A	288	LEU	0	0.004	-0.007	2.419	-0.591	-0.363	2.104	-0.365	-1.968	-0.001
126	A	289	ASN	0	-0.031	-0.017	5.021	0.053	0.053	-0.001	-0.002	0.003	0.000
127	A	290	TYR	0	0.018	0.003	8.660	0.005	0.005	0.000	0.000	0.000	0.000
128	A	291	LEU	0	-0.016	0.003	3.754	-0.241	0.008	0.011	-0.055	-0.206	0.000
129	A	292	HIS	0	0.037	0.012	6.451	0.003	0.003	0.000	0.000	0.000	0.000
130	A	293	ASP	-1	-0.835	-0.867	9.409	-0.048	-0.048	0.000	0.000	0.000	0.000
131	A	294	PHE	0	0.054	0.026	10.889	0.007	0.007	0.000	0.000	0.000	0.000
132	A	295	LEU	0	0.004	0.001	8.281	0.025	0.025	0.000	0.000	0.000	0.000
133	A	296	LYS	1	0.870	0.930	12.164	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	297	TYR	0	0.008	-0.001	14.928	0.020	0.020	0.000	0.000	0.000	0.000
135	A	298	LEU	0	0.000	-0.005	13.110	0.002	0.002	0.000	0.000	0.000	0.000
136	A	299	ALA	0	-0.001	-0.001	16.193	0.007	0.007	0.000	0.000	0.000	0.000
137	A	300	LYS	1	0.880	0.947	18.003	0.055	0.055	0.000	0.000	0.000	0.000
138	A	301	ASN	0	-0.050	-0.026	19.937	0.014	0.014	0.000	0.000	0.000	0.000
139	A	302	SER	0	0.051	0.011	20.240	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	303	ALA	0	0.006	-0.003	21.570	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	304	THR	0	-0.050	-0.021	24.422	0.003	0.003	0.000	0.000	0.000	0.000
142	A	305	LEU	0	-0.053	-0.024	19.256	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	306	PHE	0	-0.058	-0.031	16.655	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	307	SER	0	0.071	0.046	22.549	0.018	0.018	0.000	0.000	0.000	0.000
145	A	308	ALA	0	0.042	0.002	26.151	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	309	SER	0	-0.022	-0.013	28.124	0.001	0.001	0.000	0.000	0.000	0.000
147	A	310	ASP	-1	-0.891	-0.925	26.507	-0.093	-0.093	0.000	0.000	0.000	0.000
148	A	311	TYR	0	-0.085	-0.069	22.238	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	312	GLU	-1	-0.894	-0.938	29.056	-0.074	-0.074	0.000	0.000	0.000	0.000
150	A	313	VAL	0	-0.015	-0.017	31.738	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	314	ALA	0	0.010	0.016	32.129	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	315	PRO	0	0.053	0.026	34.038	0.006	0.006	0.000	0.000	0.000	0.000
153	A	316	PRO	0	-0.010	-0.007	37.118	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	317	GLU	-1	-0.877	-0.959	38.397	-0.066	-0.066	0.000	0.000	0.000	0.000
155	A	318	TYR	0	-0.010	-0.014	28.665	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	319	HIS	0	-0.062	-0.040	34.242	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	320	ARG	1	0.835	0.942	35.381	0.055	0.055	0.000	0.000	0.000	0.000

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