FMO DATABASE

FMODB ID: 9G1J2

Calculation Name: 4BVU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BVU

Chain ID: A

ChEMBL ID:

UniProt ID: Q99PZ6

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	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	171
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1791329.169895
FMO2-HF: Nuclear repulsion	1721847.81086
FMO2-HF: Total energy	-69481.359035
FMO2-MP2: Total energy	-69684.424709

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:26:GLU)

Summations of interaction energy for fragment #1(A:26:GLU)

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.
151.415	155.119	1.994	-1.726	-3.972	-0.002

Interaction energy analysis for fragmet #1(A:26:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.987 / q_NPA : -1.004

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	28	ILE	0	-0.027	-0.002	3.832	-4.124	-2.828	-0.012	-0.530	-0.755	0.002
4	A	29	LEU	0	-0.020	0.003	6.633	-1.692	-1.692	0.000	0.000	0.000	0.000
5	A	30	GLY	0	0.009	0.002	9.489	-0.822	-0.822	0.000	0.000	0.000	0.000
6	A	31	LYS	1	0.901	0.949	12.935	-14.402	-14.402	0.000	0.000	0.000	0.000
7	A	32	LEU	0	0.015	0.009	15.869	0.570	0.570	0.000	0.000	0.000	0.000
8	A	33	ILE	0	-0.095	-0.054	17.105	-0.815	-0.815	0.000	0.000	0.000	0.000
9	A	34	GLY	0	0.033	0.010	18.967	-0.808	-0.808	0.000	0.000	0.000	0.000
10	A	35	GLN	0	-0.023	-0.010	19.185	0.520	0.520	0.000	0.000	0.000	0.000
11	A	36	GLY	0	0.032	0.021	20.841	-0.600	-0.600	0.000	0.000	0.000	0.000
12	A	37	SER	0	-0.052	-0.035	22.086	0.096	0.096	0.000	0.000	0.000	0.000
13	A	38	THR	0	-0.021	-0.005	20.817	0.037	0.037	0.000	0.000	0.000	0.000
14	A	39	ALA	0	0.059	0.039	16.553	0.683	0.683	0.000	0.000	0.000	0.000
15	A	40	GLU	-1	-0.923	-0.946	15.451	15.330	15.330	0.000	0.000	0.000	0.000
16	A	41	ILE	0	0.007	0.005	15.031	1.165	1.165	0.000	0.000	0.000	0.000
17	A	42	PHE	0	-0.004	0.005	11.948	-0.715	-0.715	0.000	0.000	0.000	0.000
18	A	43	GLU	-1	-0.876	-0.953	13.647	16.628	16.628	0.000	0.000	0.000	0.000
19	A	44	ASP	-1	-0.774	-0.903	8.538	31.716	31.716	0.000	0.000	0.000	0.000
20	A	45	VAL	0	-0.026	0.013	9.571	1.339	1.339	0.000	0.000	0.000	0.000
21	A	46	ASN	0	-0.064	-0.055	6.148	-3.199	-3.199	0.000	0.000	0.000	0.000
22	A	47	ASP	-1	-0.830	-0.913	10.401	20.965	20.965	0.000	0.000	0.000	0.000
23	A	48	SER	0	-0.055	-0.025	12.452	-0.113	-0.113	0.000	0.000	0.000	0.000
24	A	49	SER	0	-0.082	-0.045	15.252	-1.048	-1.048	0.000	0.000	0.000	0.000
25	A	50	ALA	0	0.036	0.011	11.720	-0.120	-0.120	0.000	0.000	0.000	0.000
26	A	51	LEU	0	-0.058	-0.030	13.177	-0.313	-0.313	0.000	0.000	0.000	0.000
27	A	52	TYR	0	0.009	0.010	5.768	3.344	3.344	0.000	0.000	0.000	0.000
28	A	53	LYS	1	0.844	0.927	11.355	-16.709	-16.709	0.000	0.000	0.000	0.000
29	A	54	LYS	1	0.949	0.979	10.749	-20.092	-20.092	0.000	0.000	0.000	0.000
30	A	55	TYR	0	-0.031	-0.039	12.801	-1.022	-1.022	0.000	0.000	0.000	0.000
31	A	56	ASP	-1	-0.897	-0.953	14.842	15.833	15.833	0.000	0.000	0.000	0.000
32	A	57	LEU	0	-0.047	-0.052	13.933	-0.460	-0.460	0.000	0.000	0.000	0.000
33	A	58	ILE	0	-0.014	-0.002	17.891	-0.558	-0.558	0.000	0.000	0.000	0.000
34	A	59	GLY	0	-0.043	-0.006	21.320	-0.112	-0.112	0.000	0.000	0.000	0.000
35	A	60	ASN	0	-0.040	-0.023	21.597	-0.588	-0.588	0.000	0.000	0.000	0.000
36	A	61	GLN	0	-0.031	-0.008	21.500	0.517	0.517	0.000	0.000	0.000	0.000
37	A	62	TYR	0	0.002	-0.025	12.057	0.038	0.038	0.000	0.000	0.000	0.000
38	A	63	ASN	0	0.009	-0.014	17.565	1.182	1.182	0.000	0.000	0.000	0.000
39	A	64	GLU	-1	-0.843	-0.915	19.746	12.466	12.466	0.000	0.000	0.000	0.000
40	A	65	ILE	0	0.046	0.030	16.043	0.004	0.004	0.000	0.000	0.000	0.000
41	A	66	LEU	0	-0.028	-0.004	14.011	0.536	0.536	0.000	0.000	0.000	0.000
42	A	67	GLU	-1	-0.974	-0.986	16.705	13.395	13.395	0.000	0.000	0.000	0.000
43	A	68	MET	0	-0.068	-0.047	19.507	-0.530	-0.530	0.000	0.000	0.000	0.000
44	A	69	ALA	0	0.028	0.025	14.767	-0.193	-0.193	0.000	0.000	0.000	0.000
45	A	70	TRP	0	0.018	-0.006	14.158	-0.246	-0.246	0.000	0.000	0.000	0.000
46	A	71	GLN	0	-0.031	-0.002	17.804	-0.657	-0.657	0.000	0.000	0.000	0.000
47	A	72	GLU	-1	-0.799	-0.890	18.627	15.226	15.226	0.000	0.000	0.000	0.000
48	A	73	SER	0	-0.049	-0.029	15.949	0.031	0.031	0.000	0.000	0.000	0.000
49	A	74	GLU	-1	-0.902	-0.951	17.836	15.415	15.415	0.000	0.000	0.000	0.000
50	A	75	LEU	0	-0.079	-0.039	20.751	-0.658	-0.658	0.000	0.000	0.000	0.000
51	A	76	PHE	0	-0.013	-0.007	17.950	-0.494	-0.494	0.000	0.000	0.000	0.000
52	A	77	ASN	0	0.074	0.037	16.846	-0.193	-0.193	0.000	0.000	0.000	0.000
53	A	78	ALA	0	-0.027	0.001	20.687	-0.383	-0.383	0.000	0.000	0.000	0.000
54	A	79	PHE	0	-0.067	-0.034	23.862	-0.656	-0.656	0.000	0.000	0.000	0.000
55	A	80	TYR	0	-0.067	-0.071	20.701	-0.469	-0.469	0.000	0.000	0.000	0.000
56	A	81	GLY	0	-0.010	-0.004	21.103	0.086	0.086	0.000	0.000	0.000	0.000
57	A	82	ASP	-1	-0.919	-0.960	19.710	14.607	14.607	0.000	0.000	0.000	0.000
58	A	83	GLU	-1	-0.996	-0.996	14.934	20.556	20.556	0.000	0.000	0.000	0.000
59	A	84	ALA	0	-0.063	-0.014	15.133	0.961	0.961	0.000	0.000	0.000	0.000
60	A	85	SER	0	-0.026	-0.029	13.826	0.468	0.468	0.000	0.000	0.000	0.000
61	A	86	VAL	0	0.038	0.021	9.435	-0.144	-0.144	0.000	0.000	0.000	0.000
62	A	87	VAL	0	0.003	0.006	10.996	0.847	0.847	0.000	0.000	0.000	0.000
63	A	88	ILE	0	-0.024	-0.011	4.801	1.577	1.701	-0.001	-0.009	-0.114	0.000
64	A	89	GLN	0	0.030	0.028	7.457	-3.833	-3.833	0.000	0.000	0.000	0.000
65	A	90	TYR	0	0.018	0.007	2.516	3.923	6.207	2.007	-1.187	-3.103	-0.004
66	A	91	GLY	0	0.013	0.009	5.718	-3.295	-3.295	0.000	0.000	0.000	0.000
67	A	92	GLY	0	-0.048	-0.028	7.896	-0.651	-0.651	0.000	0.000	0.000	0.000
68	A	93	ASP	-1	-0.892	-0.948	8.385	22.414	22.414	0.000	0.000	0.000	0.000
69	A	94	VAL	0	-0.001	0.000	9.293	2.304	2.304	0.000	0.000	0.000	0.000
70	A	95	TYR	0	-0.022	-0.030	6.475	-1.327	-1.327	0.000	0.000	0.000	0.000
71	A	96	LEU	0	0.015	0.007	10.276	0.628	0.628	0.000	0.000	0.000	0.000
72	A	97	ARG	1	0.836	0.921	7.178	-30.523	-30.523	0.000	0.000	0.000	0.000
73	A	98	MET	0	0.005	-0.011	10.647	-0.890	-0.890	0.000	0.000	0.000	0.000
74	A	99	LEU	0	0.072	0.052	14.028	0.468	0.468	0.000	0.000	0.000	0.000
75	A	100	ARG	1	0.859	0.931	16.254	-15.933	-15.933	0.000	0.000	0.000	0.000
76	A	101	VAL	0	-0.005	0.007	18.079	-0.409	-0.409	0.000	0.000	0.000	0.000
77	A	102	PRO	0	-0.031	0.004	21.697	0.045	0.045	0.000	0.000	0.000	0.000
78	A	103	GLY	0	0.068	0.012	24.306	-0.256	-0.256	0.000	0.000	0.000	0.000
79	A	104	THR	0	-0.045	-0.021	26.024	0.313	0.313	0.000	0.000	0.000	0.000
80	A	105	PRO	0	0.051	0.010	26.105	-0.251	-0.251	0.000	0.000	0.000	0.000
81	A	106	LEU	0	-0.002	-0.012	28.810	-0.297	-0.297	0.000	0.000	0.000	0.000
82	A	107	SER	0	-0.046	-0.032	30.556	-0.226	-0.226	0.000	0.000	0.000	0.000
83	A	108	ASP	-1	-0.930	-0.959	28.356	10.235	10.235	0.000	0.000	0.000	0.000
84	A	109	ILE	0	-0.097	-0.018	31.877	-0.099	-0.099	0.000	0.000	0.000	0.000
85	A	110	ASP	-1	-0.884	-0.942	33.860	8.038	8.038	0.000	0.000	0.000	0.000
86	A	111	THR	0	-0.023	-0.040	37.374	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	112	ALA	0	-0.049	-0.031	39.990	-0.099	-0.099	0.000	0.000	0.000	0.000
88	A	113	ASP	-1	-0.893	-0.942	36.639	8.100	8.100	0.000	0.000	0.000	0.000
89	A	114	ILE	0	-0.056	-0.007	36.574	0.165	0.165	0.000	0.000	0.000	0.000
90	A	115	PRO	0	0.017	0.025	36.863	-0.270	-0.270	0.000	0.000	0.000	0.000
91	A	116	ASP	-1	-0.803	-0.900	39.861	7.018	7.018	0.000	0.000	0.000	0.000
92	A	117	ASN	0	-0.033	-0.013	38.694	-0.091	-0.091	0.000	0.000	0.000	0.000
93	A	118	ILE	0	0.062	0.024	35.313	0.106	0.106	0.000	0.000	0.000	0.000
94	A	119	GLU	-1	-0.857	-0.934	38.347	7.238	7.238	0.000	0.000	0.000	0.000
95	A	120	SER	0	-0.043	-0.023	40.234	0.083	0.083	0.000	0.000	0.000	0.000
96	A	121	LEU	0	0.018	0.002	35.142	0.086	0.086	0.000	0.000	0.000	0.000
97	A	122	TYR	0	0.012	-0.006	35.110	0.284	0.284	0.000	0.000	0.000	0.000
98	A	123	LEU	0	-0.013	-0.011	36.357	0.128	0.128	0.000	0.000	0.000	0.000
99	A	124	GLN	0	0.011	-0.002	37.022	0.139	0.139	0.000	0.000	0.000	0.000
100	A	125	LEU	0	-0.020	0.013	30.051	0.143	0.143	0.000	0.000	0.000	0.000
101	A	126	ILE	0	-0.004	-0.002	33.393	0.200	0.200	0.000	0.000	0.000	0.000
102	A	127	CYS	0	-0.059	-0.035	35.223	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	128	LYS	1	1.008	1.001	31.798	-9.284	-9.284	0.000	0.000	0.000	0.000
104	A	129	LEU	0	-0.009	-0.004	28.509	0.177	0.177	0.000	0.000	0.000	0.000
105	A	130	ASN	0	0.012	0.003	31.799	0.146	0.146	0.000	0.000	0.000	0.000
106	A	131	GLU	-1	-0.995	-0.990	34.178	8.701	8.701	0.000	0.000	0.000	0.000
107	A	132	LEU	0	-0.022	0.003	27.802	0.061	0.061	0.000	0.000	0.000	0.000
108	A	133	SER	0	-0.076	-0.030	30.324	0.145	0.145	0.000	0.000	0.000	0.000
109	A	134	ILE	0	-0.028	-0.023	26.920	0.218	0.218	0.000	0.000	0.000	0.000
110	A	135	ILE	0	-0.029	0.001	31.003	-0.268	-0.268	0.000	0.000	0.000	0.000
111	A	136	HIS	0	0.007	-0.004	26.095	-0.214	-0.214	0.000	0.000	0.000	0.000
112	A	137	TYR	0	-0.026	-0.038	29.577	-0.426	-0.426	0.000	0.000	0.000	0.000
113	A	138	ASP	-1	-0.880	-0.956	27.609	10.252	10.252	0.000	0.000	0.000	0.000
114	A	139	LEU	0	0.051	0.041	29.047	0.222	0.222	0.000	0.000	0.000	0.000
115	A	140	ASN	0	-0.016	-0.014	29.710	-0.241	-0.241	0.000	0.000	0.000	0.000
116	A	141	THR	0	0.011	-0.019	30.983	0.176	0.176	0.000	0.000	0.000	0.000
117	A	142	GLY	0	-0.018	-0.007	29.041	0.050	0.050	0.000	0.000	0.000	0.000
118	A	143	ASN	0	-0.027	0.008	25.645	0.649	0.649	0.000	0.000	0.000	0.000
119	A	144	MET	0	-0.053	-0.024	27.257	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	145	LEU	0	-0.002	0.006	23.688	-0.175	-0.175	0.000	0.000	0.000	0.000
121	A	146	TYR	0	0.041	0.016	28.341	-0.113	-0.113	0.000	0.000	0.000	0.000
122	A	147	ASP	-1	-0.810	-0.899	28.063	10.848	10.848	0.000	0.000	0.000	0.000
123	A	148	LYS	1	0.936	0.960	30.040	-9.580	-9.580	0.000	0.000	0.000	0.000
124	A	149	GLU	-1	-0.967	-0.974	29.476	9.397	9.397	0.000	0.000	0.000	0.000
125	A	150	SER	0	-0.068	-0.060	29.334	-0.223	-0.223	0.000	0.000	0.000	0.000
126	A	151	GLU	-1	-0.972	-0.967	31.659	8.122	8.122	0.000	0.000	0.000	0.000
127	A	152	SER	0	-0.064	-0.030	30.324	-0.167	-0.167	0.000	0.000	0.000	0.000
128	A	153	LEU	0	-0.040	-0.030	31.141	0.029	0.029	0.000	0.000	0.000	0.000
129	A	154	PHE	0	0.001	-0.004	25.896	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	155	PRO	0	-0.016	0.021	26.317	-0.052	-0.052	0.000	0.000	0.000	0.000
131	A	156	ILE	0	0.032	0.031	22.147	0.599	0.599	0.000	0.000	0.000	0.000
132	A	157	ASP	-1	-0.878	-0.935	21.719	12.703	12.703	0.000	0.000	0.000	0.000
133	A	158	PHE	0	0.014	0.010	22.137	-0.617	-0.617	0.000	0.000	0.000	0.000
134	A	159	ARG	1	1.013	0.987	23.549	-10.816	-10.816	0.000	0.000	0.000	0.000
135	A	160	ASN	0	0.040	0.026	26.114	-0.745	-0.745	0.000	0.000	0.000	0.000
136	A	161	ILE	0	-0.009	0.003	28.712	-0.043	-0.043	0.000	0.000	0.000	0.000
137	A	162	TYR	0	0.020	0.011	32.001	-0.388	-0.388	0.000	0.000	0.000	0.000
138	A	163	ALA	0	0.016	0.000	32.617	-0.321	-0.321	0.000	0.000	0.000	0.000
139	A	164	GLU	-1	-0.868	-0.950	31.006	9.728	9.728	0.000	0.000	0.000	0.000
140	A	165	TYR	0	-0.067	-0.042	35.232	-0.336	-0.336	0.000	0.000	0.000	0.000
141	A	166	TYR	0	-0.055	-0.042	37.505	-0.431	-0.431	0.000	0.000	0.000	0.000
142	A	167	ALA	0	-0.034	-0.005	37.664	-0.224	-0.224	0.000	0.000	0.000	0.000
143	A	168	ALA	0	-0.002	0.027	39.376	-0.163	-0.163	0.000	0.000	0.000	0.000
144	A	169	THR	0	0.040	0.012	40.864	-0.215	-0.215	0.000	0.000	0.000	0.000
145	A	170	LYS	1	0.922	0.943	44.026	-6.215	-6.215	0.000	0.000	0.000	0.000
146	A	171	LYS	1	0.916	0.948	45.595	-6.827	-6.827	0.000	0.000	0.000	0.000
147	A	172	ASP	-1	-0.860	-0.933	41.007	7.438	7.438	0.000	0.000	0.000	0.000
148	A	173	LYS	1	0.909	0.977	40.926	-7.214	-7.214	0.000	0.000	0.000	0.000
149	A	174	GLU	-1	-0.919	-0.950	41.289	6.766	6.766	0.000	0.000	0.000	0.000
150	A	175	ILE	0	-0.055	-0.032	38.568	0.005	0.005	0.000	0.000	0.000	0.000
151	A	176	ILE	0	0.025	0.018	35.973	0.117	0.117	0.000	0.000	0.000	0.000
152	A	177	ASP	-1	-0.784	-0.899	37.959	7.732	7.732	0.000	0.000	0.000	0.000
153	A	178	ARG	1	0.900	0.952	40.581	-7.378	-7.378	0.000	0.000	0.000	0.000
154	A	179	ARG	1	0.918	0.971	29.967	-9.665	-9.665	0.000	0.000	0.000	0.000
155	A	180	LEU	0	0.049	0.018	34.535	0.135	0.135	0.000	0.000	0.000	0.000
156	A	181	GLN	0	-0.031	-0.009	37.145	0.017	0.017	0.000	0.000	0.000	0.000
157	A	182	MET	0	-0.049	-0.042	37.567	-0.052	-0.052	0.000	0.000	0.000	0.000
158	A	183	ARG	1	0.785	0.904	31.150	-9.466	-9.466	0.000	0.000	0.000	0.000
159	A	184	THR	0	0.060	0.053	35.999	0.069	0.069	0.000	0.000	0.000	0.000
160	A	185	ASN	0	-0.010	-0.018	38.410	-0.139	-0.139	0.000	0.000	0.000	0.000
161	A	186	ASP	-1	-0.836	-0.904	34.629	8.628	8.628	0.000	0.000	0.000	0.000
162	A	187	PHE	0	0.052	0.041	36.085	-0.048	-0.048	0.000	0.000	0.000	0.000
163	A	188	TYR	0	-0.009	-0.018	37.734	-0.063	-0.063	0.000	0.000	0.000	0.000
164	A	189	SER	0	-0.062	-0.006	40.205	-0.175	-0.175	0.000	0.000	0.000	0.000
165	A	190	LEU	0	0.009	0.009	36.061	-0.180	-0.180	0.000	0.000	0.000	0.000
166	A	191	LEU	0	-0.020	-0.017	40.050	-0.082	-0.082	0.000	0.000	0.000	0.000
167	A	192	ASN	0	-0.071	-0.056	42.276	-0.285	-0.285	0.000	0.000	0.000	0.000
168	A	193	ARG	1	0.957	0.985	38.456	-7.887	-7.887	0.000	0.000	0.000	0.000
169	A	194	LYS	1	0.839	0.929	41.705	-7.495	-7.495	0.000	0.000	0.000	0.000
170	A	195	TYR	0	-0.095	-0.083	44.236	-0.032	-0.032	0.000	0.000	0.000	0.000
171	A	196	LEU	0	-0.081	-0.015	47.409	-0.226	-0.226	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:GLU)