FMO DATABASE

FMODB ID: M3QGZ

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	OptHSide
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	-1791468.045745
FMO2-HF: Nuclear repulsion	1721985.872539
FMO2-HF: Total energy	-69482.173206
FMO2-MP2: Total energy	-69685.290053

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.
147.411	150.856	4.117	-2.397	-5.166	0

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 : -0.986 / 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	-0.033	-0.005	3.832	-4.201	-2.891	-0.011	-0.527	-0.772	0.002
4	A	29	LEU	0	-0.013	0.007	6.633	-1.711	-1.711	0.000	0.000	0.000	0.000
5	A	30	GLY	0	0.003	-0.004	9.489	-0.863	-0.863	0.000	0.000	0.000	0.000
6	A	31	LYS	1	0.813	0.893	12.935	-15.062	-15.062	0.000	0.000	0.000	0.000
7	A	32	LEU	0	0.024	0.014	15.869	0.560	0.560	0.000	0.000	0.000	0.000
8	A	33	ILE	0	-0.087	-0.050	17.313	-0.799	-0.799	0.000	0.000	0.000	0.000
9	A	34	GLY	0	0.039	0.014	18.961	-0.804	-0.804	0.000	0.000	0.000	0.000
10	A	35	GLN	0	-0.095	-0.057	19.179	0.241	0.241	0.000	0.000	0.000	0.000
11	A	36	GLY	0	0.043	0.028	20.829	-0.617	-0.617	0.000	0.000	0.000	0.000
12	A	37	SER	0	-0.042	-0.030	22.078	0.084	0.084	0.000	0.000	0.000	0.000
13	A	38	THR	0	-0.033	-0.012	20.716	0.004	0.004	0.000	0.000	0.000	0.000
14	A	39	ALA	0	0.056	0.039	16.611	0.721	0.721	0.000	0.000	0.000	0.000
15	A	40	GLU	-1	-0.865	-0.909	15.272	15.406	15.406	0.000	0.000	0.000	0.000
16	A	41	ILE	0	0.006	0.002	15.021	1.194	1.194	0.000	0.000	0.000	0.000
17	A	42	PHE	0	0.017	0.014	11.963	-0.751	-0.751	0.000	0.000	0.000	0.000
18	A	43	GLU	-1	-0.780	-0.879	13.647	16.158	16.158	0.000	0.000	0.000	0.000
19	A	44	ASP	-1	-0.708	-0.857	8.323	31.538	31.538	0.000	0.000	0.000	0.000
20	A	45	VAL	0	-0.038	0.009	9.540	1.264	1.264	0.000	0.000	0.000	0.000
21	A	46	ASN	0	-0.063	-0.058	6.723	-1.004	-1.004	0.000	0.000	0.000	0.000
22	A	47	ASP	-1	-0.783	-0.860	10.392	20.986	20.986	0.000	0.000	0.000	0.000
23	A	48	SER	0	-0.034	-0.020	12.418	0.011	0.011	0.000	0.000	0.000	0.000
24	A	49	SER	0	-0.079	-0.056	15.145	-1.125	-1.125	0.000	0.000	0.000	0.000
25	A	50	ALA	0	0.039	0.014	11.706	-0.122	-0.122	0.000	0.000	0.000	0.000
26	A	51	LEU	0	-0.069	-0.036	13.117	-0.288	-0.288	0.000	0.000	0.000	0.000
27	A	52	TYR	0	-0.026	-0.020	5.962	3.466	3.466	0.000	0.000	0.000	0.000
28	A	53	LYS	1	0.793	0.890	11.355	-16.879	-16.879	0.000	0.000	0.000	0.000
29	A	54	LYS	1	0.853	0.923	10.497	-21.027	-21.027	0.000	0.000	0.000	0.000
30	A	55	TYR	0	-0.033	-0.052	12.788	-1.097	-1.097	0.000	0.000	0.000	0.000
31	A	56	ASP	-1	-0.900	-0.951	14.830	16.119	16.119	0.000	0.000	0.000	0.000
32	A	57	LEU	0	-0.040	-0.047	13.927	-0.424	-0.424	0.000	0.000	0.000	0.000
33	A	58	ILE	0	-0.013	-0.002	17.880	-0.579	-0.579	0.000	0.000	0.000	0.000
34	A	59	GLY	0	-0.033	-0.002	21.311	-0.129	-0.129	0.000	0.000	0.000	0.000
35	A	60	ASN	0	-0.086	-0.057	21.697	-0.462	-0.462	0.000	0.000	0.000	0.000
36	A	61	GLN	0	-0.069	-0.042	21.487	0.545	0.545	0.000	0.000	0.000	0.000
37	A	62	TYR	0	0.004	-0.029	12.191	0.136	0.136	0.000	0.000	0.000	0.000
38	A	63	ASN	0	0.016	-0.012	17.545	1.190	1.190	0.000	0.000	0.000	0.000
39	A	64	GLU	-1	-0.790	-0.861	19.725	12.620	12.620	0.000	0.000	0.000	0.000
40	A	65	ILE	0	0.049	0.028	16.067	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	66	LEU	0	-0.026	-0.001	14.265	0.470	0.470	0.000	0.000	0.000	0.000
42	A	67	GLU	-1	-0.929	-0.967	16.722	13.472	13.472	0.000	0.000	0.000	0.000
43	A	68	MET	0	-0.051	-0.037	19.663	-0.538	-0.538	0.000	0.000	0.000	0.000
44	A	69	ALA	0	0.019	0.023	14.759	-0.205	-0.205	0.000	0.000	0.000	0.000
45	A	70	TRP	0	0.013	-0.009	14.481	-0.198	-0.198	0.000	0.000	0.000	0.000
46	A	71	GLN	0	-0.062	-0.018	17.804	-0.536	-0.536	0.000	0.000	0.000	0.000
47	A	72	GLU	-1	-0.785	-0.871	18.653	15.329	15.329	0.000	0.000	0.000	0.000
48	A	73	SER	0	-0.048	-0.029	15.847	0.037	0.037	0.000	0.000	0.000	0.000
49	A	74	GLU	-1	-0.895	-0.945	17.836	15.138	15.138	0.000	0.000	0.000	0.000
50	A	75	LEU	0	-0.085	-0.046	20.751	-0.684	-0.684	0.000	0.000	0.000	0.000
51	A	76	PHE	0	-0.011	-0.009	17.745	-0.494	-0.494	0.000	0.000	0.000	0.000
52	A	77	ASN	0	0.048	0.027	16.519	-0.285	-0.285	0.000	0.000	0.000	0.000
53	A	78	ALA	0	-0.020	0.006	20.645	-0.390	-0.390	0.000	0.000	0.000	0.000
54	A	79	PHE	0	-0.057	-0.033	23.815	-0.654	-0.654	0.000	0.000	0.000	0.000
55	A	80	TYR	0	-0.049	-0.053	20.659	-0.452	-0.452	0.000	0.000	0.000	0.000
56	A	81	GLY	0	-0.015	-0.005	21.064	0.071	0.071	0.000	0.000	0.000	0.000
57	A	82	ASP	-1	-0.924	-0.962	19.669	14.525	14.525	0.000	0.000	0.000	0.000
58	A	83	GLU	-1	-0.980	-0.989	14.905	20.380	20.380	0.000	0.000	0.000	0.000
59	A	84	ALA	0	-0.067	-0.016	15.094	0.952	0.952	0.000	0.000	0.000	0.000
60	A	85	SER	0	-0.020	-0.036	13.772	0.497	0.497	0.000	0.000	0.000	0.000
61	A	86	VAL	0	0.037	0.024	9.394	-0.158	-0.158	0.000	0.000	0.000	0.000
62	A	87	VAL	0	0.007	0.006	10.996	0.872	0.872	0.000	0.000	0.000	0.000
63	A	88	ILE	0	-0.024	-0.012	4.737	1.800	1.932	-0.001	-0.012	-0.120	0.000
64	A	89	GLN	0	0.020	0.030	7.495	-3.971	-3.971	0.000	0.000	0.000	0.000
65	A	90	TYR	0	0.033	0.015	2.202	-0.602	1.401	4.129	-1.858	-4.274	-0.002
66	A	91	GLY	0	0.014	0.010	5.703	-3.907	-3.907	0.000	0.000	0.000	0.000
67	A	92	GLY	0	-0.042	-0.025	7.893	-0.706	-0.706	0.000	0.000	0.000	0.000
68	A	93	ASP	-1	-0.786	-0.872	8.372	22.620	22.620	0.000	0.000	0.000	0.000
69	A	94	VAL	0	-0.009	-0.003	9.276	2.419	2.419	0.000	0.000	0.000	0.000
70	A	95	TYR	0	-0.038	-0.055	6.642	-1.230	-1.230	0.000	0.000	0.000	0.000
71	A	96	LEU	0	0.008	0.006	10.276	0.645	0.645	0.000	0.000	0.000	0.000
72	A	97	ARG	1	0.796	0.887	7.318	-29.011	-29.011	0.000	0.000	0.000	0.000
73	A	98	MET	0	-0.013	-0.015	10.647	-0.903	-0.903	0.000	0.000	0.000	0.000
74	A	99	LEU	0	0.076	0.053	13.980	0.441	0.441	0.000	0.000	0.000	0.000
75	A	100	ARG	1	0.787	0.886	16.207	-16.129	-16.129	0.000	0.000	0.000	0.000
76	A	101	VAL	0	0.000	0.011	18.032	-0.411	-0.411	0.000	0.000	0.000	0.000
77	A	102	PRO	0	-0.027	0.003	21.649	0.032	0.032	0.000	0.000	0.000	0.000
78	A	103	GLY	0	0.073	0.016	24.260	-0.238	-0.238	0.000	0.000	0.000	0.000
79	A	104	THR	0	-0.041	-0.013	25.977	0.339	0.339	0.000	0.000	0.000	0.000
80	A	105	PRO	0	0.043	0.007	26.086	-0.232	-0.232	0.000	0.000	0.000	0.000
81	A	106	LEU	0	-0.009	-0.015	28.810	-0.297	-0.297	0.000	0.000	0.000	0.000
82	A	107	SER	0	-0.051	-0.044	30.285	-0.250	-0.250	0.000	0.000	0.000	0.000
83	A	108	ASP	-1	-0.912	-0.944	28.217	10.300	10.300	0.000	0.000	0.000	0.000
84	A	109	ILE	0	-0.084	-0.010	31.877	-0.099	-0.099	0.000	0.000	0.000	0.000
85	A	110	ASP	-1	-0.890	-0.948	33.860	7.934	7.934	0.000	0.000	0.000	0.000
86	A	111	THR	0	-0.027	-0.044	37.373	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	112	ALA	0	-0.060	-0.032	39.990	-0.093	-0.093	0.000	0.000	0.000	0.000
88	A	113	ASP	-1	-0.906	-0.951	36.392	8.132	8.132	0.000	0.000	0.000	0.000
89	A	114	ILE	0	-0.057	-0.002	36.640	0.174	0.174	0.000	0.000	0.000	0.000
90	A	115	PRO	0	0.031	0.038	36.861	-0.266	-0.266	0.000	0.000	0.000	0.000
91	A	116	ASP	-1	-0.809	-0.910	39.813	7.064	7.064	0.000	0.000	0.000	0.000
92	A	117	ASN	0	-0.032	-0.008	38.817	-0.073	-0.073	0.000	0.000	0.000	0.000
93	A	118	ILE	0	0.067	0.025	35.226	0.102	0.102	0.000	0.000	0.000	0.000
94	A	119	GLU	-1	-0.822	-0.888	38.305	7.244	7.244	0.000	0.000	0.000	0.000
95	A	120	SER	0	-0.036	-0.023	40.212	0.078	0.078	0.000	0.000	0.000	0.000
96	A	121	LEU	0	0.021	0.005	35.100	0.086	0.086	0.000	0.000	0.000	0.000
97	A	122	TYR	0	0.021	-0.005	35.197	0.285	0.285	0.000	0.000	0.000	0.000
98	A	123	LEU	0	-0.006	-0.006	36.357	0.131	0.131	0.000	0.000	0.000	0.000
99	A	124	GLN	0	0.018	0.005	36.790	0.197	0.197	0.000	0.000	0.000	0.000
100	A	125	LEU	0	0.001	0.016	29.988	0.119	0.119	0.000	0.000	0.000	0.000
101	A	126	ILE	0	-0.002	0.004	33.385	0.189	0.189	0.000	0.000	0.000	0.000
102	A	127	CYS	0	-0.078	-0.046	35.223	-0.028	-0.028	0.000	0.000	0.000	0.000
103	A	128	LYS	1	0.961	0.980	32.082	-8.814	-8.814	0.000	0.000	0.000	0.000
104	A	129	LEU	0	-0.004	0.000	28.463	0.170	0.170	0.000	0.000	0.000	0.000
105	A	130	ASN	0	-0.011	-0.008	31.799	0.104	0.104	0.000	0.000	0.000	0.000
106	A	131	GLU	-1	-0.986	-0.990	34.112	8.691	8.691	0.000	0.000	0.000	0.000
107	A	132	LEU	0	-0.015	0.008	27.748	0.049	0.049	0.000	0.000	0.000	0.000
108	A	133	SER	0	-0.064	-0.029	30.324	0.235	0.235	0.000	0.000	0.000	0.000
109	A	134	ILE	0	-0.015	-0.016	26.831	0.217	0.217	0.000	0.000	0.000	0.000
110	A	135	ILE	0	-0.034	-0.005	31.003	-0.275	-0.275	0.000	0.000	0.000	0.000
111	A	136	HIS	0	0.014	-0.008	26.216	-0.171	-0.171	0.000	0.000	0.000	0.000
112	A	137	TYR	0	-0.011	-0.026	29.620	-0.348	-0.348	0.000	0.000	0.000	0.000
113	A	138	ASP	-1	-0.833	-0.905	27.909	9.879	9.879	0.000	0.000	0.000	0.000
114	A	139	LEU	0	0.045	0.035	29.047	0.243	0.243	0.000	0.000	0.000	0.000
115	A	140	ASN	0	-0.026	-0.016	29.001	-0.348	-0.348	0.000	0.000	0.000	0.000
116	A	141	THR	0	0.003	-0.048	30.983	0.167	0.167	0.000	0.000	0.000	0.000
117	A	142	GLY	0	0.000	0.001	29.043	0.047	0.047	0.000	0.000	0.000	0.000
118	A	143	ASN	0	-0.085	-0.029	25.631	0.567	0.567	0.000	0.000	0.000	0.000
119	A	144	MET	0	-0.051	-0.019	27.257	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	145	LEU	0	0.015	0.008	23.568	-0.164	-0.164	0.000	0.000	0.000	0.000
121	A	146	TYR	0	0.032	0.012	28.312	-0.116	-0.116	0.000	0.000	0.000	0.000
122	A	147	ASP	-1	-0.792	-0.884	27.970	10.678	10.678	0.000	0.000	0.000	0.000
123	A	148	LYS	1	0.927	0.963	29.993	-9.417	-9.417	0.000	0.000	0.000	0.000
124	A	149	GLU	-1	-0.956	-0.972	29.360	9.331	9.331	0.000	0.000	0.000	0.000
125	A	150	SER	0	-0.080	-0.076	29.292	-0.186	-0.186	0.000	0.000	0.000	0.000
126	A	151	GLU	-1	-0.997	-0.986	31.614	8.006	8.006	0.000	0.000	0.000	0.000
127	A	152	SER	0	-0.055	-0.020	30.403	-0.185	-0.185	0.000	0.000	0.000	0.000
128	A	153	LEU	0	-0.049	-0.023	31.119	0.032	0.032	0.000	0.000	0.000	0.000
129	A	154	PHE	0	0.014	-0.001	25.884	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	155	PRO	0	-0.012	0.022	26.311	-0.046	-0.046	0.000	0.000	0.000	0.000
131	A	156	ILE	0	0.034	0.025	22.143	0.580	0.580	0.000	0.000	0.000	0.000
132	A	157	ASP	-1	-0.834	-0.900	21.713	12.815	12.815	0.000	0.000	0.000	0.000
133	A	158	PHE	0	0.012	0.014	21.894	-0.589	-0.589	0.000	0.000	0.000	0.000
134	A	159	ARG	1	1.009	0.990	23.549	-10.881	-10.881	0.000	0.000	0.000	0.000
135	A	160	ASN	0	0.038	0.028	26.114	-0.754	-0.754	0.000	0.000	0.000	0.000
136	A	161	ILE	0	-0.015	-0.003	28.712	-0.037	-0.037	0.000	0.000	0.000	0.000
137	A	162	TYR	0	0.017	0.014	31.997	-0.376	-0.376	0.000	0.000	0.000	0.000
138	A	163	ALA	0	0.015	0.004	32.568	-0.333	-0.333	0.000	0.000	0.000	0.000
139	A	164	GLU	-1	-0.863	-0.947	31.159	9.721	9.721	0.000	0.000	0.000	0.000
140	A	165	TYR	0	-0.087	-0.063	35.232	-0.324	-0.324	0.000	0.000	0.000	0.000
141	A	166	TYR	0	-0.036	-0.035	37.358	-0.441	-0.441	0.000	0.000	0.000	0.000
142	A	167	ALA	0	-0.020	-0.002	37.647	-0.236	-0.236	0.000	0.000	0.000	0.000
143	A	168	ALA	0	-0.013	0.024	39.367	-0.166	-0.166	0.000	0.000	0.000	0.000
144	A	169	THR	0	-0.003	-0.048	40.864	-0.237	-0.237	0.000	0.000	0.000	0.000
145	A	170	LYS	1	0.935	0.954	44.026	-6.239	-6.239	0.000	0.000	0.000	0.000
146	A	171	LYS	1	0.866	0.910	45.356	-7.140	-7.140	0.000	0.000	0.000	0.000
147	A	172	ASP	-1	-0.806	-0.866	41.242	7.341	7.341	0.000	0.000	0.000	0.000
148	A	173	LYS	1	0.883	0.978	40.928	-7.318	-7.318	0.000	0.000	0.000	0.000
149	A	174	GLU	-1	-0.894	-0.940	41.289	6.797	6.797	0.000	0.000	0.000	0.000
150	A	175	ILE	0	-0.068	-0.041	38.824	0.002	0.002	0.000	0.000	0.000	0.000
151	A	176	ILE	0	0.017	0.014	36.120	0.126	0.126	0.000	0.000	0.000	0.000
152	A	177	ASP	-1	-0.763	-0.872	37.959	7.747	7.747	0.000	0.000	0.000	0.000
153	A	178	ARG	1	0.903	0.952	40.581	-7.351	-7.351	0.000	0.000	0.000	0.000
154	A	179	ARG	1	0.862	0.934	30.482	-9.745	-9.745	0.000	0.000	0.000	0.000
155	A	180	LEU	0	0.050	0.016	34.486	0.131	0.131	0.000	0.000	0.000	0.000
156	A	181	GLN	0	-0.038	-0.021	37.145	0.003	0.003	0.000	0.000	0.000	0.000
157	A	182	MET	0	-0.065	-0.041	37.395	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	183	ARG	1	0.835	0.914	31.296	-9.445	-9.445	0.000	0.000	0.000	0.000
159	A	184	THR	0	0.042	0.040	35.999	0.066	0.066	0.000	0.000	0.000	0.000
160	A	185	ASN	0	-0.010	-0.013	38.410	-0.140	-0.140	0.000	0.000	0.000	0.000
161	A	186	ASP	-1	-0.841	-0.890	34.633	8.673	8.673	0.000	0.000	0.000	0.000
162	A	187	PHE	0	0.061	0.043	35.857	-0.050	-0.050	0.000	0.000	0.000	0.000
163	A	188	TYR	0	-0.043	-0.064	37.734	-0.063	-0.063	0.000	0.000	0.000	0.000
164	A	189	SER	0	-0.084	-0.021	39.916	-0.199	-0.199	0.000	0.000	0.000	0.000
165	A	190	LEU	0	0.014	0.012	36.039	-0.171	-0.171	0.000	0.000	0.000	0.000
166	A	191	LEU	0	-0.023	-0.015	40.050	-0.087	-0.087	0.000	0.000	0.000	0.000
167	A	192	ASN	0	-0.061	-0.043	42.276	-0.284	-0.284	0.000	0.000	0.000	0.000
168	A	193	ARG	1	0.954	0.991	38.128	-7.942	-7.942	0.000	0.000	0.000	0.000
169	A	194	LYS	1	0.828	0.917	41.750	-7.433	-7.433	0.000	0.000	0.000	0.000
170	A	195	TYR	0	-0.077	-0.073	44.191	-0.027	-0.027	0.000	0.000	0.000	0.000
171	A	196	LEU	0	-0.068	-0.008	47.416	-0.225	-0.225	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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