FMO DATABASE

FMODB ID: 82Z4Y

Calculation Name: 5A4R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5A4R

Chain ID: A

ChEMBL ID:

UniProt ID: Q99LS1

Base Structure: X-ray

Registration Date: 2023-06-20

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	148
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1330712.82349
FMO2-HF: Nuclear repulsion	1271253.632499
FMO2-HF: Total energy	-59459.190991
FMO2-MP2: Total energy	-59628.848265

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:132:GLN)

Summations of interaction energy for fragment #1(A:132:GLN)

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.
-2.323	-0.928	-0.006	-0.618	-0.771	0.001

Interaction energy analysis for fragmet #1(A:132:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.034

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	134	ILE	0	-0.050	-0.030	3.854	-1.785	-0.390	-0.006	-0.618	-0.771	0.001
4	A	135	ASN	0	0.004	0.008	6.517	0.859	0.859	0.000	0.000	0.000	0.000
5	A	136	SER	0	-0.010	-0.037	9.440	0.039	0.039	0.000	0.000	0.000	0.000
6	A	137	ALA	0	0.018	0.015	12.361	-0.088	-0.088	0.000	0.000	0.000	0.000
7	A	138	GLU	-1	-0.802	-0.887	13.390	-0.532	-0.532	0.000	0.000	0.000	0.000
8	A	139	THR	0	-0.038	-0.036	11.080	-0.046	-0.046	0.000	0.000	0.000	0.000
9	A	140	TYR	0	-0.044	-0.004	5.684	0.051	0.051	0.000	0.000	0.000	0.000
10	A	141	PHE	0	-0.098	-0.048	11.750	0.035	0.035	0.000	0.000	0.000	0.000
11	A	142	GLU	-1	-0.968	-0.970	15.493	-0.330	-0.330	0.000	0.000	0.000	0.000
12	A	143	SER	0	-0.026	-0.022	14.901	-0.078	-0.078	0.000	0.000	0.000	0.000
13	A	144	ALA	0	0.013	0.009	16.260	0.048	0.048	0.000	0.000	0.000	0.000
14	A	145	LYS	1	0.827	0.882	18.253	0.271	0.271	0.000	0.000	0.000	0.000
15	A	146	VAL	0	-0.022	-0.011	20.804	0.026	0.026	0.000	0.000	0.000	0.000
16	A	147	GLU	-1	-0.813	-0.875	19.088	-0.321	-0.321	0.000	0.000	0.000	0.000
17	A	148	CYS	0	-0.042	-0.022	21.206	0.029	0.029	0.000	0.000	0.000	0.000
18	A	149	ALA	0	0.034	0.042	22.262	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	150	ILE	0	0.002	-0.018	23.391	0.014	0.014	0.000	0.000	0.000	0.000
20	A	151	GLN	0	-0.001	-0.001	24.551	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	152	THR	0	0.042	0.006	26.910	0.002	0.002	0.000	0.000	0.000	0.000
22	A	153	CYS	0	-0.063	-0.033	29.900	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	154	PRO	0	-0.041	-0.003	29.761	0.007	0.007	0.000	0.000	0.000	0.000
24	A	155	GLU	-1	-0.850	-0.919	32.396	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	156	LEU	0	-0.022	-0.009	36.060	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	157	LEU	0	0.002	-0.004	38.770	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	158	ARG	1	0.934	0.968	41.384	0.038	0.038	0.000	0.000	0.000	0.000
28	A	159	ARG	1	1.017	1.026	36.892	0.073	0.073	0.000	0.000	0.000	0.000
29	A	168	VAL	0	-0.023	-0.031	43.946	0.000	0.000	0.000	0.000	0.000	0.000
30	A	169	ALA	0	0.027	0.010	42.447	0.000	0.000	0.000	0.000	0.000	0.000
31	A	170	ASN	0	-0.059	-0.025	43.080	0.001	0.001	0.000	0.000	0.000	0.000
32	A	171	SER	0	0.067	0.038	40.140	0.004	0.004	0.000	0.000	0.000	0.000
33	A	172	LYS	1	0.858	0.911	33.004	0.024	0.024	0.000	0.000	0.000	0.000
34	A	173	LEU	0	-0.019	0.003	35.653	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	174	MET	0	-0.024	0.006	28.412	0.008	0.008	0.000	0.000	0.000	0.000
36	A	175	ILE	0	-0.035	-0.032	29.882	0.001	0.001	0.000	0.000	0.000	0.000
37	A	176	LEU	0	0.023	0.013	26.529	0.001	0.001	0.000	0.000	0.000	0.000
38	A	177	THR	0	-0.004	0.006	25.626	0.006	0.006	0.000	0.000	0.000	0.000
39	A	178	VAL	0	-0.013	-0.020	25.806	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	179	THR	0	0.010	-0.005	22.663	0.018	0.018	0.000	0.000	0.000	0.000
41	A	180	GLN	0	-0.015	-0.021	24.075	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	181	LYS	1	0.869	0.933	19.702	0.346	0.346	0.000	0.000	0.000	0.000
43	A	182	THR	0	-0.068	-0.038	23.363	0.004	0.004	0.000	0.000	0.000	0.000
44	A	183	GLU	-1	-0.829	-0.909	23.742	-0.334	-0.334	0.000	0.000	0.000	0.000
45	A	184	ASN	0	-0.006	0.000	26.384	0.003	0.003	0.000	0.000	0.000	0.000
46	A	185	ASP	-1	-0.752	-0.816	28.472	-0.204	-0.204	0.000	0.000	0.000	0.000
47	A	186	MET	0	-0.002	0.008	29.193	0.017	0.017	0.000	0.000	0.000	0.000
48	A	187	THR	0	-0.072	-0.059	30.643	0.013	0.013	0.000	0.000	0.000	0.000
49	A	188	VAL	0	-0.047	-0.013	32.616	0.009	0.009	0.000	0.000	0.000	0.000
50	A	189	TRP	0	-0.015	-0.013	34.863	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	190	SER	0	-0.038	-0.053	35.831	0.003	0.003	0.000	0.000	0.000	0.000
52	A	191	GLU	-1	-0.895	-0.942	37.897	-0.111	-0.111	0.000	0.000	0.000	0.000
53	A	192	GLU	-1	-0.856	-0.911	34.057	-0.149	-0.149	0.000	0.000	0.000	0.000
54	A	193	VAL	0	-0.034	-0.001	32.430	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	194	GLU	-1	-0.760	-0.869	34.272	-0.133	-0.133	0.000	0.000	0.000	0.000
56	A	195	VAL	0	0.023	0.019	35.798	0.001	0.001	0.000	0.000	0.000	0.000
57	A	196	GLU	-1	-0.785	-0.888	28.146	-0.223	-0.223	0.000	0.000	0.000	0.000
58	A	197	ARG	1	0.772	0.839	32.688	0.139	0.139	0.000	0.000	0.000	0.000
59	A	198	GLU	-1	-0.946	-0.966	33.903	-0.111	-0.111	0.000	0.000	0.000	0.000
60	A	199	VAL	0	0.001	-0.003	31.968	0.001	0.001	0.000	0.000	0.000	0.000
61	A	200	LEU	0	-0.091	-0.056	28.069	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	201	LEU	0	0.020	0.030	31.528	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	202	GLU	-1	-0.849	-0.895	34.423	-0.119	-0.119	0.000	0.000	0.000	0.000
64	A	203	LYS	1	0.918	0.956	28.736	0.187	0.187	0.000	0.000	0.000	0.000
65	A	204	PHE	0	-0.046	0.001	30.493	0.000	0.000	0.000	0.000	0.000	0.000
66	A	205	ILE	0	0.017	0.008	32.312	0.006	0.006	0.000	0.000	0.000	0.000
67	A	206	SER	0	-0.039	-0.056	35.154	0.010	0.010	0.000	0.000	0.000	0.000
68	A	207	GLY	0	0.067	0.041	31.632	0.004	0.004	0.000	0.000	0.000	0.000
69	A	208	ALA	0	-0.016	-0.015	32.635	0.005	0.005	0.000	0.000	0.000	0.000
70	A	209	LYS	1	0.887	0.937	34.126	0.105	0.105	0.000	0.000	0.000	0.000
71	A	210	GLU	-1	-0.943	-0.957	33.711	-0.108	-0.108	0.000	0.000	0.000	0.000
72	A	211	ILE	0	-0.002	-0.003	29.631	0.007	0.007	0.000	0.000	0.000	0.000
73	A	212	CYS	0	-0.049	-0.017	33.835	0.009	0.009	0.000	0.000	0.000	0.000
74	A	213	TYR	0	-0.013	-0.021	37.069	0.007	0.007	0.000	0.000	0.000	0.000
75	A	214	ALA	0	0.003	0.009	34.888	0.006	0.006	0.000	0.000	0.000	0.000
76	A	215	LEU	0	-0.038	-0.032	33.346	0.007	0.007	0.000	0.000	0.000	0.000
77	A	216	ARG	1	0.859	0.918	37.081	0.063	0.063	0.000	0.000	0.000	0.000
78	A	217	ALA	0	-0.045	-0.009	39.515	0.004	0.004	0.000	0.000	0.000	0.000
79	A	218	GLU	-1	-0.881	-0.943	35.734	-0.037	-0.037	0.000	0.000	0.000	0.000
80	A	219	GLY	0	-0.006	0.010	39.873	0.005	0.005	0.000	0.000	0.000	0.000
81	A	220	TYR	0	-0.114	-0.060	36.209	0.004	0.004	0.000	0.000	0.000	0.000
82	A	221	TRP	0	-0.006	-0.001	38.018	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	222	ALA	0	0.046	0.016	36.870	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	223	ASP	-1	-0.804	-0.899	37.754	-0.065	-0.065	0.000	0.000	0.000	0.000
85	A	224	PHE	0	0.001	-0.010	35.471	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	225	ILE	0	-0.056	-0.012	36.466	0.006	0.006	0.000	0.000	0.000	0.000
87	A	226	ASP	-1	-0.743	-0.852	36.657	-0.106	-0.106	0.000	0.000	0.000	0.000
88	A	227	PRO	0	-0.039	-0.039	34.079	0.003	0.003	0.000	0.000	0.000	0.000
89	A	228	SER	0	-0.043	-0.020	36.654	0.000	0.000	0.000	0.000	0.000	0.000
90	A	229	SER	0	-0.027	-0.016	39.727	0.006	0.006	0.000	0.000	0.000	0.000
91	A	230	GLY	0	0.020	0.010	40.627	0.002	0.002	0.000	0.000	0.000	0.000
92	A	231	VAL	0	-0.082	-0.034	41.668	0.004	0.004	0.000	0.000	0.000	0.000
93	A	232	ALA	0	-0.041	-0.030	41.214	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	233	PHE	0	0.023	0.019	40.292	0.001	0.001	0.000	0.000	0.000	0.000
95	A	234	PHE	0	-0.048	-0.036	39.977	0.003	0.003	0.000	0.000	0.000	0.000
96	A	235	GLY	0	-0.043	-0.008	44.112	0.004	0.004	0.000	0.000	0.000	0.000
97	A	236	PRO	0	0.000	-0.005	45.816	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	246	ASP	-1	-0.763	-0.886	34.729	-0.106	-0.106	0.000	0.000	0.000	0.000
99	A	247	GLU	-1	-0.852	-0.903	33.953	-0.079	-0.079	0.000	0.000	0.000	0.000
100	A	248	ARG	1	0.853	0.905	32.899	0.066	0.066	0.000	0.000	0.000	0.000
101	A	249	TYR	0	0.012	-0.002	29.229	0.005	0.005	0.000	0.000	0.000	0.000
102	A	250	ARG	1	0.789	0.886	28.389	0.096	0.096	0.000	0.000	0.000	0.000
103	A	251	HIS	0	-0.039	-0.023	28.393	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	252	LEU	0	-0.077	-0.045	27.331	0.010	0.010	0.000	0.000	0.000	0.000
105	A	253	GLY	0	0.020	0.021	23.645	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	254	PHE	0	-0.022	-0.006	23.133	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	255	SER	0	-0.037	-0.026	25.301	0.016	0.016	0.000	0.000	0.000	0.000
108	A	256	VAL	0	-0.012	-0.025	26.876	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	257	ASP	-1	-0.855	-0.897	29.263	-0.144	-0.144	0.000	0.000	0.000	0.000
110	A	258	ASP	-1	-0.815	-0.903	32.424	-0.090	-0.090	0.000	0.000	0.000	0.000
111	A	259	LEU	0	0.003	-0.002	35.277	0.000	0.000	0.000	0.000	0.000	0.000
112	A	260	GLY	0	-0.022	-0.002	38.672	0.004	0.004	0.000	0.000	0.000	0.000
113	A	261	CYS	0	-0.086	-0.047	41.748	0.001	0.001	0.000	0.000	0.000	0.000
114	A	262	CYS	0	-0.001	-0.005	37.764	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	263	LYS	1	0.810	0.889	35.206	0.090	0.090	0.000	0.000	0.000	0.000
116	A	264	VAL	0	0.023	0.014	29.966	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	265	ILE	0	-0.004	0.007	27.221	0.000	0.000	0.000	0.000	0.000	0.000
118	A	266	ARG	1	0.860	0.954	19.779	0.290	0.290	0.000	0.000	0.000	0.000
119	A	267	HIS	0	0.034	-0.003	18.612	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	268	SER	0	-0.007	-0.012	18.132	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	269	LEU	0	0.006	0.006	14.137	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	270	TRP	0	0.024	-0.012	17.191	0.001	0.001	0.000	0.000	0.000	0.000
123	A	271	GLY	0	-0.018	-0.012	20.424	0.015	0.015	0.000	0.000	0.000	0.000
124	A	272	THR	0	0.040	-0.023	23.114	0.004	0.004	0.000	0.000	0.000	0.000
125	A	273	HIS	0	-0.089	-0.015	23.718	0.015	0.015	0.000	0.000	0.000	0.000
126	A	274	VAL	0	0.006	-0.006	23.399	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	275	VAL	0	0.015	0.021	26.125	0.017	0.017	0.000	0.000	0.000	0.000
128	A	276	VAL	0	0.007	-0.003	26.618	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	277	GLY	0	0.033	0.043	28.975	0.012	0.012	0.000	0.000	0.000	0.000
130	A	278	SER	0	-0.033	-0.042	29.986	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	279	ILE	0	0.017	0.011	30.719	0.007	0.007	0.000	0.000	0.000	0.000
132	A	280	PHE	0	-0.033	-0.025	32.658	0.000	0.000	0.000	0.000	0.000	0.000
133	A	281	THR	0	0.044	-0.004	33.273	0.002	0.002	0.000	0.000	0.000	0.000
134	A	282	ASN	0	0.007	0.000	35.494	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	283	ALA	0	0.059	0.059	33.882	0.006	0.006	0.000	0.000	0.000	0.000
136	A	284	THR	0	-0.048	-0.061	32.454	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	285	ALA	0	0.059	0.035	26.927	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	286	ASP	-1	-0.845	-0.899	28.248	0.005	0.005	0.000	0.000	0.000	0.000
139	A	287	SER	0	-0.001	-0.002	30.370	0.001	0.001	0.000	0.000	0.000	0.000
140	A	288	SER	0	0.019	-0.006	30.543	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	289	ILE	0	0.035	0.024	30.284	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	290	MET	0	0.023	0.024	28.883	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	291	ARG	1	0.878	0.956	26.077	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	292	LYS	1	0.946	0.978	25.357	0.055	0.055	0.000	0.000	0.000	0.000
145	A	293	LEU	0	-0.006	-0.005	25.851	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	294	SER	0	-0.045	-0.027	22.774	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	295	GLY	0	0.015	0.019	21.317	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	296	ASN	0	-0.100	-0.049	21.057	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:132:GLN)