FMO DATABASE

FMODB ID: J3M69

Calculation Name: 4BVU-A-Xray321

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	172
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1797353.488901
FMO2-HF: Nuclear repulsion	1727720.469425
FMO2-HF: Total energy	-69633.019476
FMO2-MP2: Total energy	-69836.505375

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:25:ACE )

Summations of interaction energy for fragment #1(A:25:ACE )

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.
1.244	2.661	0.106	-0.548	-0.977	-0.001

Interaction energy analysis for fragmet #1(A:25:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.003

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	27	PRO	0	0.008	0.020	3.676	0.935	1.808	0.003	-0.354	-0.522	0.000
4	A	28	ILE	0	-0.017	0.006	5.658	0.016	0.016	0.000	0.000	0.000	0.000
5	A	29	LEU	0	-0.016	0.007	9.213	0.136	0.136	0.000	0.000	0.000	0.000
6	A	30	GLY	0	0.011	0.003	11.438	0.002	0.002	0.000	0.000	0.000	0.000
7	A	31	LYS	1	0.908	0.953	14.826	0.023	0.023	0.000	0.000	0.000	0.000
8	A	32	LEU	0	0.016	0.009	16.973	0.006	0.006	0.000	0.000	0.000	0.000
9	A	33	ILE	0	-0.095	-0.053	17.521	0.008	0.008	0.000	0.000	0.000	0.000
10	A	34	GLY	0	0.038	0.013	19.258	0.007	0.007	0.000	0.000	0.000	0.000
11	A	35	GLN	0	-0.026	-0.012	19.545	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	36	GLY	0	0.037	0.023	21.021	0.009	0.009	0.000	0.000	0.000	0.000
13	A	37	SER	0	-0.067	-0.041	22.409	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	38	THR	0	0.004	0.008	20.163	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	39	ALA	0	0.053	0.035	16.146	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	40	GLU	-1	-0.921	-0.945	16.277	-0.125	-0.125	0.000	0.000	0.000	0.000
17	A	41	ILE	0	0.007	0.004	15.078	0.001	0.001	0.000	0.000	0.000	0.000
18	A	42	PHE	0	-0.004	0.004	12.642	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	43	GLU	-1	-0.875	-0.952	13.708	0.022	0.022	0.000	0.000	0.000	0.000
20	A	44	ASP	-1	-0.773	-0.903	9.019	0.181	0.181	0.000	0.000	0.000	0.000
21	A	45	VAL	0	-0.022	0.014	10.875	-0.040	-0.040	0.000	0.000	0.000	0.000
22	A	46	ASN	0	-0.074	-0.061	8.033	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	47	ASP	-1	-0.831	-0.913	11.565	0.319	0.319	0.000	0.000	0.000	0.000
24	A	48	SER	0	-0.048	-0.022	13.192	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	49	SER	0	-0.076	-0.041	15.268	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	50	ALA	0	0.036	0.011	11.194	0.031	0.031	0.000	0.000	0.000	0.000
27	A	51	LEU	0	-0.054	-0.028	12.656	-0.057	-0.057	0.000	0.000	0.000	0.000
28	A	52	TYR	0	-0.008	0.000	5.645	0.106	0.106	0.000	0.000	0.000	0.000
29	A	53	LYS	1	0.851	0.931	10.816	-0.109	-0.109	0.000	0.000	0.000	0.000
30	A	54	LYS	1	0.942	0.975	11.786	0.311	0.311	0.000	0.000	0.000	0.000
31	A	55	TYR	0	-0.023	-0.035	12.618	0.015	0.015	0.000	0.000	0.000	0.000
32	A	56	ASP	-1	-0.898	-0.953	15.145	-0.118	-0.118	0.000	0.000	0.000	0.000
33	A	57	LEU	0	-0.050	-0.054	14.435	0.017	0.017	0.000	0.000	0.000	0.000
34	A	58	ILE	0	-0.015	-0.001	18.369	0.007	0.007	0.000	0.000	0.000	0.000
35	A	59	GLY	0	-0.040	-0.004	22.072	0.010	0.010	0.000	0.000	0.000	0.000
36	A	60	ASN	0	-0.041	-0.023	21.232	0.001	0.001	0.000	0.000	0.000	0.000
37	A	61	GLN	0	-0.027	-0.007	21.387	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	62	TYR	0	0.002	-0.025	11.011	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	63	ASN	0	0.006	-0.015	16.565	0.006	0.006	0.000	0.000	0.000	0.000
40	A	64	GLU	-1	-0.840	-0.913	18.349	0.009	0.009	0.000	0.000	0.000	0.000
41	A	65	ILE	0	0.048	0.031	15.038	0.017	0.017	0.000	0.000	0.000	0.000
42	A	66	LEU	0	-0.038	-0.009	12.323	0.014	0.014	0.000	0.000	0.000	0.000
43	A	67	GLU	-1	-0.968	-0.984	15.014	0.097	0.097	0.000	0.000	0.000	0.000
44	A	68	MET	0	-0.064	-0.044	17.820	0.014	0.014	0.000	0.000	0.000	0.000
45	A	69	ALA	0	0.025	0.023	12.800	0.013	0.013	0.000	0.000	0.000	0.000
46	A	70	TRP	0	0.014	-0.009	11.865	0.002	0.002	0.000	0.000	0.000	0.000
47	A	71	GLN	0	-0.025	0.001	15.431	0.007	0.007	0.000	0.000	0.000	0.000
48	A	72	GLU	-1	-0.796	-0.888	16.641	0.098	0.098	0.000	0.000	0.000	0.000
49	A	73	SER	0	-0.050	-0.031	13.517	0.021	0.021	0.000	0.000	0.000	0.000
50	A	74	GLU	-1	-0.906	-0.952	15.518	0.257	0.257	0.000	0.000	0.000	0.000
51	A	75	LEU	0	-0.077	-0.037	18.248	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	76	PHE	0	-0.012	-0.007	16.222	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	77	ASN	0	0.073	0.036	14.350	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	78	ALA	0	-0.024	0.003	18.371	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	79	PHE	0	-0.064	-0.031	21.630	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	80	TYR	0	-0.068	-0.071	18.827	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	81	GLY	0	-0.009	-0.006	19.247	0.003	0.003	0.000	0.000	0.000	0.000
58	A	82	ASP	-1	-0.918	-0.959	17.577	0.247	0.247	0.000	0.000	0.000	0.000
59	A	83	GLU	-1	-1.000	-0.998	13.002	0.524	0.524	0.000	0.000	0.000	0.000
60	A	84	ALA	0	-0.063	-0.013	13.301	0.039	0.039	0.000	0.000	0.000	0.000
61	A	85	SER	0	-0.029	-0.029	11.822	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	86	VAL	0	0.038	0.020	7.048	0.050	0.050	0.000	0.000	0.000	0.000
63	A	87	VAL	0	0.010	0.011	8.742	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	88	ILE	0	-0.047	-0.023	3.023	-0.172	0.238	0.103	-0.154	-0.360	-0.001
65	A	89	GLN	0	0.042	0.035	5.776	-0.385	-0.385	0.000	0.000	0.000	0.000
66	A	90	TYR	0	-0.005	-0.005	4.527	-0.540	-0.406	0.000	-0.040	-0.095	0.000
67	A	91	GLY	0	0.009	0.009	6.511	0.203	0.203	0.000	0.000	0.000	0.000
68	A	92	GLY	0	-0.042	-0.024	9.836	0.088	0.088	0.000	0.000	0.000	0.000
69	A	93	ASP	-1	-0.888	-0.946	9.594	-0.381	-0.381	0.000	0.000	0.000	0.000
70	A	94	VAL	0	-0.001	-0.001	9.293	-0.033	-0.033	0.000	0.000	0.000	0.000
71	A	95	TYR	0	-0.019	-0.031	6.902	-0.047	-0.047	0.000	0.000	0.000	0.000
72	A	96	LEU	0	0.016	0.008	8.999	0.120	0.120	0.000	0.000	0.000	0.000
73	A	97	ARG	1	0.821	0.913	5.832	-0.634	-0.634	0.000	0.000	0.000	0.000
74	A	98	MET	0	0.014	-0.006	9.079	0.035	0.035	0.000	0.000	0.000	0.000
75	A	99	LEU	0	0.069	0.050	12.622	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	100	ARG	1	0.861	0.931	15.071	-0.080	-0.080	0.000	0.000	0.000	0.000
77	A	101	VAL	0	-0.004	0.008	17.329	0.000	0.000	0.000	0.000	0.000	0.000
78	A	102	PRO	0	-0.032	0.003	20.737	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	103	GLY	0	0.071	0.013	23.681	0.000	0.000	0.000	0.000	0.000	0.000
80	A	104	THR	0	-0.045	-0.021	25.449	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	105	PRO	0	0.048	0.008	25.409	0.004	0.004	0.000	0.000	0.000	0.000
82	A	106	LEU	0	-0.002	-0.009	28.057	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	107	SER	0	-0.041	-0.029	29.937	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	108	ASP	-1	-0.937	-0.962	28.050	0.003	0.003	0.000	0.000	0.000	0.000
85	A	109	ILE	0	-0.101	-0.020	31.474	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	110	ASP	-1	-0.882	-0.943	33.374	0.005	0.005	0.000	0.000	0.000	0.000
87	A	111	THR	0	-0.013	-0.035	36.984	0.002	0.002	0.000	0.000	0.000	0.000
88	A	112	ALA	0	-0.042	-0.025	39.400	0.002	0.002	0.000	0.000	0.000	0.000
89	A	113	ASP	-1	-0.900	-0.946	36.241	0.016	0.016	0.000	0.000	0.000	0.000
90	A	114	ILE	0	-0.058	-0.010	35.750	0.003	0.003	0.000	0.000	0.000	0.000
91	A	115	PRO	0	0.014	0.023	36.041	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	116	ASP	-1	-0.796	-0.895	38.998	0.021	0.021	0.000	0.000	0.000	0.000
93	A	117	ASN	0	-0.037	-0.016	37.540	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	118	ILE	0	0.057	0.022	34.115	0.003	0.003	0.000	0.000	0.000	0.000
95	A	119	GLU	-1	-0.850	-0.931	36.945	0.028	0.028	0.000	0.000	0.000	0.000
96	A	120	SER	0	-0.041	-0.023	38.662	0.002	0.002	0.000	0.000	0.000	0.000
97	A	121	LEU	0	0.014	0.001	33.923	0.003	0.003	0.000	0.000	0.000	0.000
98	A	122	TYR	0	0.012	-0.006	33.537	0.005	0.005	0.000	0.000	0.000	0.000
99	A	123	LEU	0	-0.009	-0.009	34.626	0.003	0.003	0.000	0.000	0.000	0.000
100	A	124	GLN	0	0.008	-0.003	35.282	0.004	0.004	0.000	0.000	0.000	0.000
101	A	125	LEU	0	-0.021	0.012	28.234	0.005	0.005	0.000	0.000	0.000	0.000
102	A	126	ILE	0	0.000	0.000	31.424	0.005	0.005	0.000	0.000	0.000	0.000
103	A	127	CYS	0	-0.064	-0.037	33.142	0.001	0.001	0.000	0.000	0.000	0.000
104	A	128	LYS	1	1.010	1.001	29.919	-0.070	-0.070	0.000	0.000	0.000	0.000
105	A	129	LEU	0	-0.014	-0.007	26.515	0.005	0.005	0.000	0.000	0.000	0.000
106	A	130	ASN	0	0.013	0.004	29.641	0.002	0.002	0.000	0.000	0.000	0.000
107	A	131	GLU	-1	-0.992	-0.988	31.914	0.069	0.069	0.000	0.000	0.000	0.000
108	A	132	LEU	0	-0.024	0.002	25.504	0.004	0.004	0.000	0.000	0.000	0.000
109	A	133	SER	0	-0.077	-0.030	27.867	0.002	0.002	0.000	0.000	0.000	0.000
110	A	134	ILE	0	-0.029	-0.024	24.663	0.001	0.001	0.000	0.000	0.000	0.000
111	A	135	ILE	0	-0.028	0.001	28.726	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	136	HIS	0	0.007	-0.004	24.423	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	137	TYR	0	-0.026	-0.037	27.735	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	138	ASP	-1	-0.885	-0.958	26.076	0.020	0.020	0.000	0.000	0.000	0.000
115	A	139	LEU	0	0.053	0.041	27.583	0.000	0.000	0.000	0.000	0.000	0.000
116	A	140	ASN	0	-0.016	-0.013	28.568	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	141	THR	0	0.016	-0.015	29.729	0.004	0.004	0.000	0.000	0.000	0.000
118	A	142	GLY	0	-0.019	-0.005	28.160	0.001	0.001	0.000	0.000	0.000	0.000
119	A	143	ASN	0	-0.033	0.003	24.506	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	144	MET	0	-0.054	-0.024	25.887	0.008	0.008	0.000	0.000	0.000	0.000
121	A	145	LEU	0	0.001	0.006	22.748	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	146	TYR	0	0.046	0.019	27.282	0.005	0.005	0.000	0.000	0.000	0.000
123	A	147	ASP	-1	-0.814	-0.902	27.270	0.057	0.057	0.000	0.000	0.000	0.000
124	A	148	LYS	1	0.940	0.962	29.307	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	149	GLU	-1	-0.968	-0.975	29.262	0.040	0.040	0.000	0.000	0.000	0.000
126	A	150	SER	0	-0.070	-0.061	28.523	0.001	0.001	0.000	0.000	0.000	0.000
127	A	151	GLU	-1	-0.971	-0.965	30.910	0.042	0.042	0.000	0.000	0.000	0.000
128	A	152	SER	0	-0.064	-0.030	29.220	0.002	0.002	0.000	0.000	0.000	0.000
129	A	153	LEU	0	-0.033	-0.026	29.911	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	154	PHE	0	-0.007	-0.007	24.519	0.006	0.006	0.000	0.000	0.000	0.000
131	A	155	PRO	0	-0.014	0.023	24.522	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	156	ILE	0	0.030	0.030	20.804	0.015	0.015	0.000	0.000	0.000	0.000
133	A	157	ASP	-1	-0.880	-0.936	20.211	0.038	0.038	0.000	0.000	0.000	0.000
134	A	158	PHE	0	0.013	0.011	20.248	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	159	ARG	1	1.013	0.986	21.698	-0.043	-0.043	0.000	0.000	0.000	0.000
136	A	160	ASN	0	0.037	0.026	24.168	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	161	ILE	0	-0.011	0.002	26.563	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	162	TYR	0	0.024	0.012	29.750	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	163	ALA	0	0.017	0.000	30.222	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	164	GLU	-1	-0.871	-0.951	28.756	0.054	0.054	0.000	0.000	0.000	0.000
141	A	165	TYR	0	-0.064	-0.041	32.973	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	166	TYR	0	-0.059	-0.043	35.134	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	167	ALA	0	-0.031	-0.004	35.315	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	168	ALA	0	-0.001	0.027	37.197	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	169	THR	0	0.038	0.011	38.631	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	170	LYS	1	0.923	0.944	41.879	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	171	LYS	1	0.917	0.949	43.493	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	172	ASP	-1	-0.862	-0.934	38.977	0.020	0.020	0.000	0.000	0.000	0.000
149	A	173	LYS	1	0.909	0.976	38.881	-0.032	-0.032	0.000	0.000	0.000	0.000
150	A	174	GLU	-1	-0.917	-0.949	39.347	0.017	0.017	0.000	0.000	0.000	0.000
151	A	175	ILE	0	-0.056	-0.032	36.831	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	176	ILE	0	0.021	0.016	34.050	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	177	ASP	-1	-0.780	-0.897	36.161	0.029	0.029	0.000	0.000	0.000	0.000
154	A	178	ARG	1	0.899	0.952	38.752	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	179	ARG	1	0.916	0.970	28.523	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	180	LEU	0	0.048	0.016	32.639	0.000	0.000	0.000	0.000	0.000	0.000
157	A	181	GLN	0	-0.029	-0.008	35.438	0.001	0.001	0.000	0.000	0.000	0.000
158	A	182	MET	0	-0.048	-0.041	36.260	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	183	ARG	1	0.782	0.901	29.829	-0.025	-0.025	0.000	0.000	0.000	0.000
160	A	184	THR	0	0.059	0.053	34.576	0.001	0.001	0.000	0.000	0.000	0.000
161	A	185	ASN	0	-0.006	-0.017	36.897	0.000	0.000	0.000	0.000	0.000	0.000
162	A	186	ASP	-1	-0.838	-0.905	33.570	0.016	0.016	0.000	0.000	0.000	0.000
163	A	187	PHE	0	0.047	0.038	34.822	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	188	TYR	0	-0.013	-0.020	36.491	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	189	SER	0	-0.062	-0.005	39.126	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	190	LEU	0	0.007	0.008	35.116	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	191	LEU	0	-0.029	-0.023	39.113	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	192	ASN	0	-0.072	-0.058	41.215	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	193	ARG	1	0.957	0.989	37.837	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	194	LYS	1	0.830	0.924	40.893	-0.020	-0.020	0.000	0.000	0.000	0.000
171	A	195	TYR	0	-0.133	-0.106	43.455	0.001	0.001	0.000	0.000	0.000	0.000
172	A	196	LEU	-1	-0.997	-0.968	46.649	0.008	0.008	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:25:ACE )