FMO DATABASE

FMODB ID: 9Y682

Calculation Name: 4BSZ-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BSZ

Chain ID: A

ChEMBL ID:

UniProt ID: P05750

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	189
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1576132.323985
FMO2-HF: Nuclear repulsion	1503691.309499
FMO2-HF: Total energy	-72441.014486
FMO2-MP2: Total energy	-72652.258955

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:11:ACE )

Summations of interaction energy for fragment #1(A:11: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.
0.634	1.556	0.037	-0.416	-0.544	0

Interaction energy analysis for fragmet #1(A:11:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.007

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].
3	A	13	ALA	0	0.011	0.025	3.840	1.118	1.836	-0.006	-0.319	-0.394
4	A	14	ASP	-1	-0.816	-0.919	6.969	-0.239	-0.239	0.000	0.000	0.000
5	A	15	GLY	0	-0.004	-0.022	9.233	-0.007	-0.007	0.000	0.000	0.000
6	A	16	VAL	0	0.025	0.018	12.648	0.020	0.020	0.000	0.000	0.000
7	A	17	PHE	0	0.037	0.027	9.488	0.006	0.006	0.000	0.000	0.000
8	A	18	TYR	0	-0.009	-0.009	9.818	0.079	0.079	0.000	0.000	0.000
9	A	19	ALA	0	-0.017	-0.001	14.197	0.033	0.033	0.000	0.000	0.000
10	A	20	GLU	-1	-0.882	-0.954	16.375	-0.102	-0.102	0.000	0.000	0.000
11	A	21	LEU	0	-0.046	-0.024	13.256	0.021	0.021	0.000	0.000	0.000
12	A	22	ASN	0	-0.012	-0.005	17.355	0.011	0.011	0.000	0.000	0.000
13	A	23	GLU	-1	-0.958	-0.950	19.801	-0.098	-0.098	0.000	0.000	0.000
14	A	24	PHE	0	-0.048	-0.027	20.278	0.016	0.016	0.000	0.000	0.000
15	A	25	PHE	0	0.062	0.008	17.624	0.013	0.013	0.000	0.000	0.000
16	A	26	THR	0	-0.039	-0.031	22.731	0.008	0.008	0.000	0.000	0.000
17	A	27	ARG	1	0.902	0.951	25.332	0.092	0.092	0.000	0.000	0.000
18	A	28	GLU	-1	-0.985	-0.986	24.828	-0.088	-0.088	0.000	0.000	0.000
19	A	29	LEU	0	-0.081	-0.046	23.605	0.001	0.001	0.000	0.000	0.000
20	A	30	ALA	0	0.019	0.025	27.348	-0.004	-0.004	0.000	0.000	0.000
21	A	31	GLU	-1	-0.886	-0.946	30.144	-0.078	-0.078	0.000	0.000	0.000
22	A	32	GLU	-1	-0.884	-0.946	28.304	-0.100	-0.100	0.000	0.000	0.000
23	A	33	GLY	0	-0.029	-0.011	28.854	-0.007	-0.007	0.000	0.000	0.000
24	A	34	TYR	0	0.046	0.013	20.186	-0.019	-0.019	0.000	0.000	0.000
25	A	35	SER	0	-0.055	-0.026	23.275	0.005	0.005	0.000	0.000	0.000
26	A	36	GLY	0	0.006	-0.013	20.307	0.003	0.003	0.000	0.000	0.000
27	A	37	VAL	0	-0.047	-0.016	14.957	0.006	0.006	0.000	0.000	0.000
28	A	38	GLU	-1	-0.953	-0.963	12.883	-0.498	-0.498	0.000	0.000	0.000
29	A	39	VAL	0	-0.011	-0.015	8.948	0.044	0.044	0.000	0.000	0.000
30	A	40	ARG	1	0.924	0.979	7.469	0.373	0.373	0.000	0.000	0.000
31	A	41	VAL	0	0.012	0.004	3.444	0.003	0.265	0.043	-0.085	-0.220
32	A	42	THR	0	-0.017	-0.005	4.718	-0.279	-0.337	0.000	-0.012	0.070
33	A	43	PRO	0	0.025	-0.017	6.550	0.217	0.217	0.000	0.000	0.000
34	A	44	THR	0	-0.030	-0.009	8.419	-0.063	-0.063	0.000	0.000	0.000
35	A	45	LYS	1	0.956	0.987	9.219	0.096	0.096	0.000	0.000	0.000
36	A	46	THR	0	-0.004	0.010	8.559	-0.179	-0.179	0.000	0.000	0.000
37	A	47	GLU	-1	-0.891	-0.952	9.821	-0.418	-0.418	0.000	0.000	0.000
38	A	48	VAL	0	0.034	0.007	11.409	-0.123	-0.123	0.000	0.000	0.000
39	A	49	ILE	0	-0.017	0.001	13.927	0.068	0.068	0.000	0.000	0.000
40	A	50	ILE	0	0.031	0.016	16.410	-0.008	-0.008	0.000	0.000	0.000
41	A	51	ARG	1	0.926	0.968	18.689	0.301	0.301	0.000	0.000	0.000
42	A	52	ALA	0	0.058	0.032	21.696	0.006	0.006	0.000	0.000	0.000
43	A	53	THR	0	-0.026	-0.015	25.402	0.001	0.001	0.000	0.000	0.000
44	A	54	ARG	1	0.797	0.879	28.801	0.097	0.097	0.000	0.000	0.000
45	A	55	THR	0	0.017	0.003	25.766	0.000	0.000	0.000	0.000	0.000
46	A	56	GLN	0	0.026	0.002	27.977	-0.005	-0.005	0.000	0.000	0.000
47	A	57	ASP	-1	-0.812	-0.902	30.753	-0.086	-0.086	0.000	0.000	0.000
48	A	58	VAL	0	-0.004	0.003	24.224	0.001	0.001	0.000	0.000	0.000
49	A	59	LEU	0	-0.021	-0.022	24.485	-0.002	-0.002	0.000	0.000	0.000
50	A	60	GLY	0	0.009	0.012	27.428	0.005	0.005	0.000	0.000	0.000
51	A	61	GLU	-1	-0.941	-0.991	30.862	-0.062	-0.062	0.000	0.000	0.000
52	A	62	ASN	0	-0.033	-0.012	31.081	0.000	0.000	0.000	0.000	0.000
53	A	63	GLY	0	0.042	0.025	27.342	0.000	0.000	0.000	0.000	0.000
54	A	64	ARG	1	0.939	0.987	27.324	0.068	0.068	0.000	0.000	0.000
55	A	65	ARG	1	0.889	0.960	27.004	0.100	0.100	0.000	0.000	0.000
56	A	66	ILE	0	0.063	0.033	22.270	-0.005	-0.005	0.000	0.000	0.000
57	A	67	ASN	0	0.019	0.001	23.295	-0.016	-0.016	0.000	0.000	0.000
58	A	68	GLU	-1	-0.908	-0.946	24.438	-0.077	-0.077	0.000	0.000	0.000
59	A	69	LEU	0	0.014	0.006	22.066	0.000	0.000	0.000	0.000	0.000
60	A	70	THR	0	0.001	-0.018	18.705	-0.009	-0.009	0.000	0.000	0.000
61	A	71	LEU	0	-0.024	-0.008	19.957	0.003	0.003	0.000	0.000	0.000
62	A	72	LEU	0	-0.015	-0.002	22.368	0.008	0.008	0.000	0.000	0.000
63	A	73	VAL	0	0.017	0.004	16.906	0.003	0.003	0.000	0.000	0.000
64	A	74	GLN	0	-0.004	0.001	17.938	-0.007	-0.007	0.000	0.000	0.000
65	A	75	LYS	1	0.935	0.970	19.063	0.058	0.058	0.000	0.000	0.000
66	A	76	ARG	1	0.907	0.967	19.472	0.115	0.115	0.000	0.000	0.000
67	A	77	PHE	0	-0.024	-0.026	15.174	0.002	0.002	0.000	0.000	0.000
68	A	78	LYS	1	0.894	0.958	15.740	0.021	0.021	0.000	0.000	0.000
69	A	79	TYR	0	0.061	0.045	10.074	0.005	0.005	0.000	0.000	0.000
70	A	80	ALA	0	0.002	0.003	15.581	0.005	0.005	0.000	0.000	0.000
71	A	81	PRO	0	0.021	0.042	16.703	-0.020	-0.020	0.000	0.000	0.000
72	A	82	GLY	0	0.019	0.020	17.680	0.014	0.014	0.000	0.000	0.000
73	A	83	THR	0	-0.077	-0.094	12.574	-0.005	-0.005	0.000	0.000	0.000
74	A	84	ILE	0	-0.020	-0.007	12.230	-0.055	-0.055	0.000	0.000	0.000
75	A	85	VAL	0	-0.027	-0.006	14.186	0.046	0.046	0.000	0.000	0.000
76	A	86	LEU	0	-0.011	0.001	15.566	-0.047	-0.047	0.000	0.000	0.000
77	A	87	TYR	0	-0.020	-0.003	14.860	0.022	0.022	0.000	0.000	0.000
78	A	88	ALA	0	0.010	-0.009	19.137	0.002	0.002	0.000	0.000	0.000
79	A	89	GLU	-1	-0.921	-0.957	18.616	-0.290	-0.290	0.000	0.000	0.000
80	A	90	ARG	1	0.926	0.968	22.539	0.123	0.123	0.000	0.000	0.000
81	A	91	VAL	0	-0.010	-0.003	22.336	-0.006	-0.006	0.000	0.000	0.000
82	A	92	GLN	0	-0.062	-0.040	25.611	0.015	0.015	0.000	0.000	0.000
83	A	93	ASP	-1	-0.780	-0.900	26.939	-0.130	-0.130	0.000	0.000	0.000
84	A	94	ARG	1	0.971	0.982	24.550	0.156	0.156	0.000	0.000	0.000
85	A	95	GLY	0	0.003	-0.006	27.932	0.006	0.006	0.000	0.000	0.000
86	A	96	LEU	0	0.011	0.003	30.953	0.009	0.009	0.000	0.000	0.000
87	A	97	SER	0	-0.023	0.009	30.161	0.004	0.004	0.000	0.000	0.000
88	A	98	ALA	0	0.042	0.003	32.164	0.000	0.000	0.000	0.000	0.000
89	A	99	VAL	0	0.019	0.006	30.341	0.001	0.001	0.000	0.000	0.000
90	A	100	ALA	0	0.027	0.014	27.954	-0.001	-0.001	0.000	0.000	0.000
91	A	101	GLN	0	0.002	-0.012	29.324	0.003	0.003	0.000	0.000	0.000
92	A	102	ALA	0	0.008	0.014	32.083	0.004	0.004	0.000	0.000	0.000
93	A	103	GLU	-1	-0.913	-0.950	27.623	-0.101	-0.101	0.000	0.000	0.000
94	A	104	SER	0	-0.031	-0.015	28.892	0.001	0.001	0.000	0.000	0.000
95	A	105	MET	0	-0.027	-0.022	29.849	0.004	0.004	0.000	0.000	0.000
96	A	106	LYS	1	0.976	0.996	31.090	0.083	0.083	0.000	0.000	0.000
97	A	107	PHE	0	0.014	0.009	24.991	0.004	0.004	0.000	0.000	0.000
98	A	108	LYS	1	0.910	0.945	29.592	0.095	0.095	0.000	0.000	0.000
99	A	109	LEU	0	-0.020	-0.011	31.808	0.005	0.005	0.000	0.000	0.000
100	A	110	LEU	0	-0.040	-0.014	31.187	0.005	0.005	0.000	0.000	0.000
101	A	111	ASN	0	-0.056	-0.017	28.134	0.004	0.004	0.000	0.000	0.000
102	A	112	GLY	0	0.017	0.023	31.613	0.002	0.002	0.000	0.000	0.000
103	A	113	LEU	0	-0.036	0.001	32.680	0.003	0.003	0.000	0.000	0.000
104	A	114	ALA	0	0.004	-0.010	35.493	0.001	0.001	0.000	0.000	0.000
105	A	115	ILE	0	0.092	0.028	38.245	-0.003	-0.003	0.000	0.000	0.000
106	A	116	ARG	1	0.958	0.986	39.468	0.035	0.035	0.000	0.000	0.000
107	A	117	ARG	1	0.960	0.981	36.875	0.041	0.041	0.000	0.000	0.000
108	A	118	ALA	0	0.013	0.012	35.015	-0.003	-0.003	0.000	0.000	0.000
109	A	119	ALA	0	0.035	0.006	35.635	-0.004	-0.004	0.000	0.000	0.000
110	A	120	TYR	0	-0.007	-0.006	37.859	0.000	0.000	0.000	0.000	0.000
111	A	121	GLY	0	0.003	0.012	33.892	-0.001	-0.001	0.000	0.000	0.000
112	A	122	VAL	0	0.006	-0.004	32.668	-0.004	-0.004	0.000	0.000	0.000
113	A	123	VAL	0	0.037	0.007	34.422	-0.002	-0.002	0.000	0.000	0.000
114	A	124	ARG	1	0.948	0.974	33.676	0.065	0.065	0.000	0.000	0.000
115	A	125	TYR	0	0.008	0.012	27.195	-0.003	-0.003	0.000	0.000	0.000
116	A	126	VAL	0	0.004	0.024	32.842	-0.003	-0.003	0.000	0.000	0.000
117	A	127	MET	0	-0.044	-0.019	34.706	0.000	0.000	0.000	0.000	0.000
118	A	128	GLU	-1	-0.960	-0.959	32.339	-0.077	-0.077	0.000	0.000	0.000
119	A	129	SER	0	-0.051	-0.062	31.517	-0.006	-0.006	0.000	0.000	0.000
120	A	130	GLY	0	0.010	0.017	32.993	-0.002	-0.002	0.000	0.000	0.000
121	A	131	ALA	0	-0.035	-0.008	36.321	0.002	0.002	0.000	0.000	0.000
122	A	132	LYS	1	0.947	0.968	38.159	0.051	0.051	0.000	0.000	0.000
123	A	133	GLY	0	0.024	-0.002	41.093	0.003	0.003	0.000	0.000	0.000
124	A	134	CYS	0	-0.061	-0.013	38.016	-0.004	-0.004	0.000	0.000	0.000
125	A	135	GLU	-1	-0.874	-0.943	40.736	-0.043	-0.043	0.000	0.000	0.000
126	A	136	VAL	0	-0.035	-0.015	38.063	-0.003	-0.003	0.000	0.000	0.000
127	A	137	VAL	0	0.032	0.004	40.847	0.003	0.003	0.000	0.000	0.000
128	A	138	VAL	0	-0.019	0.005	39.921	-0.002	-0.002	0.000	0.000	0.000
129	A	139	SER	0	0.015	-0.004	42.497	0.003	0.003	0.000	0.000	0.000
130	A	140	GLY	0	0.020	0.008	44.047	-0.001	-0.001	0.000	0.000	0.000
131	A	141	LYS	1	0.903	0.950	46.403	0.029	0.029	0.000	0.000	0.000
132	A	142	LEU	0	0.023	0.019	44.209	0.000	0.000	0.000	0.000	0.000
133	A	143	ARG	1	0.871	0.941	46.795	0.033	0.033	0.000	0.000	0.000
134	A	144	ALA	0	0.021	0.017	49.826	0.000	0.000	0.000	0.000	0.000
135	A	145	ALA	0	0.026	0.004	52.582	0.000	0.000	0.000	0.000	0.000
136	A	146	ARG	1	0.985	0.988	55.511	0.018	0.018	0.000	0.000	0.000
137	A	147	ALA	0	0.037	0.037	58.127	0.000	0.000	0.000	0.000	0.000
138	A	148	LYS	1	1.007	0.983	54.312	0.019	0.019	0.000	0.000	0.000
139	A	149	ALA	0	-0.022	-0.020	53.355	-0.001	-0.001	0.000	0.000	0.000
140	A	150	MET	0	-0.001	0.019	54.386	-0.001	-0.001	0.000	0.000	0.000
141	A	151	LYS	1	0.891	0.945	48.483	0.031	0.031	0.000	0.000	0.000
142	A	152	PHE	0	-0.006	-0.008	48.954	0.001	0.001	0.000	0.000	0.000
143	A	153	ALA	0	0.050	-0.001	47.034	-0.002	-0.002	0.000	0.000	0.000
144	A	154	ASP	-1	-0.867	-0.905	44.925	-0.035	-0.035	0.000	0.000	0.000
145	A	155	GLY	0	0.029	0.009	44.765	-0.002	-0.002	0.000	0.000	0.000
146	A	156	PHE	0	-0.050	-0.041	42.245	0.002	0.002	0.000	0.000	0.000
147	A	157	LEU	0	0.059	0.022	43.336	-0.002	-0.002	0.000	0.000	0.000
148	A	158	ILE	0	-0.016	0.002	41.993	0.002	0.002	0.000	0.000	0.000
149	A	159	HIS	0	-0.021	-0.010	44.230	-0.001	-0.001	0.000	0.000	0.000
150	A	160	SER	0	0.010	0.002	45.221	-0.002	-0.002	0.000	0.000	0.000
151	A	161	GLY	0	0.029	0.028	47.693	0.001	0.001	0.000	0.000	0.000
152	A	162	GLN	0	-0.053	-0.031	51.166	0.000	0.000	0.000	0.000	0.000
153	A	163	PRO	0	0.089	0.029	54.555	0.000	0.000	0.000	0.000	0.000
154	A	164	VAL	0	0.022	0.007	57.539	0.001	0.001	0.000	0.000	0.000
155	A	165	ASN	0	-0.023	-0.030	53.749	-0.001	-0.001	0.000	0.000	0.000
156	A	166	ASP	-1	-0.877	-0.912	57.178	-0.030	-0.030	0.000	0.000	0.000
157	A	167	PHE	0	-0.075	-0.056	59.484	0.001	0.001	0.000	0.000	0.000
158	A	168	ILE	0	-0.067	-0.023	57.494	0.000	0.000	0.000	0.000	0.000
159	A	169	ASP	-1	-0.799	-0.876	61.031	-0.024	-0.024	0.000	0.000	0.000
160	A	170	THR	0	-0.081	-0.066	58.796	-0.001	-0.001	0.000	0.000	0.000
161	A	171	ALA	0	0.016	0.015	62.011	0.000	0.000	0.000	0.000	0.000
162	A	172	THR	0	0.010	-0.014	59.671	-0.001	-0.001	0.000	0.000	0.000
163	A	173	ARG	1	0.893	0.947	63.042	0.022	0.022	0.000	0.000	0.000
164	A	174	HIS	0	0.042	0.031	61.458	-0.001	-0.001	0.000	0.000	0.000
165	A	175	VAL	0	0.016	0.006	65.064	0.001	0.001	0.000	0.000	0.000
166	A	176	LEU	0	0.023	0.014	66.678	-0.001	-0.001	0.000	0.000	0.000
167	A	177	MET	0	0.002	0.004	67.631	0.001	0.001	0.000	0.000	0.000
168	A	178	ARG	1	0.978	0.970	68.785	0.017	0.017	0.000	0.000	0.000
169	A	179	GLN	0	-0.002	0.001	64.205	0.000	0.000	0.000	0.000	0.000
170	A	180	GLY	0	0.058	0.037	64.026	-0.001	-0.001	0.000	0.000	0.000
171	A	181	VAL	0	-0.035	-0.018	62.827	0.000	0.000	0.000	0.000	0.000
172	A	182	LEU	0	0.000	0.011	62.307	-0.001	-0.001	0.000	0.000	0.000
173	A	183	GLY	0	0.020	0.016	60.710	0.000	0.000	0.000	0.000	0.000
174	A	184	ILE	0	-0.004	-0.002	61.779	0.000	0.000	0.000	0.000	0.000
175	A	185	LYS	1	0.955	0.963	55.597	0.032	0.032	0.000	0.000	0.000
176	A	186	VAL	0	0.011	0.010	61.484	0.000	0.000	0.000	0.000	0.000
177	A	187	LYS	1	0.940	0.960	54.779	0.033	0.033	0.000	0.000	0.000
178	A	188	ILE	0	0.039	0.025	61.848	0.000	0.000	0.000	0.000	0.000
179	A	189	MET	0	0.012	0.010	58.527	0.000	0.000	0.000	0.000	0.000
180	A	190	ARG	1	0.865	0.949	63.182	0.024	0.024	0.000	0.000	0.000
181	A	191	ASP	-1	-0.819	-0.930	65.064	-0.023	-0.023	0.000	0.000	0.000
182	A	192	PRO	0	0.047	0.023	63.698	0.001	0.001	0.000	0.000	0.000
183	A	193	ALA	0	-0.056	-0.029	66.827	0.001	0.001	0.000	0.000	0.000
184	A	194	LYS	1	0.904	0.951	69.381	0.021	0.021	0.000	0.000	0.000
185	A	195	SER	0	-0.046	-0.015	69.101	0.000	0.000	0.000	0.000	0.000
186	A	196	ARG	1	0.937	0.980	67.911	0.021	0.021	0.000	0.000	0.000
187	A	197	THR	0	0.047	0.008	71.162	0.000	0.000	0.000	0.000	0.000
188	A	198	GLY	0	-0.007	0.008	73.918	0.000	0.000	0.000	0.000	0.000
189	A	199	NME	0	-0.015	0.011	74.782	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:11:ACE )