FMO DATABASE

FMODB ID: JQ929

Calculation Name: 2BZU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BZU

Chain ID: A

ChEMBL ID:

UniProt ID: P16883

Base Structure: X-ray

Registration Date: 2023-09-23

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	159
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1543352.892766
FMO2-HF: Nuclear repulsion	1481059.935647
FMO2-HF: Total energy	-62292.957118
FMO2-MP2: Total energy	-62472.921032

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:229:SER)

Summations of interaction energy for fragment #1(A:229:SER)

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.
-1.908	-0.411	0.001	-0.661	-0.838	0.004

Interaction energy analysis for fragmet #1(A:229:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.022

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	231	THR	0	-0.031	-0.030	3.797	-0.171	1.326	0.001	-0.661	-0.838	0.004
4	A	232	THR	0	0.013	-0.003	5.496	0.629	0.629	0.000	0.000	0.000	0.000
5	A	233	ILE	0	-0.042	-0.004	8.805	0.299	0.299	0.000	0.000	0.000	0.000
6	A	234	TRP	0	0.009	-0.020	11.097	-0.201	-0.201	0.000	0.000	0.000	0.000
7	A	235	SER	0	0.010	-0.003	14.780	0.066	0.066	0.000	0.000	0.000	0.000
8	A	236	ILE	0	-0.057	-0.009	17.768	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	237	SER	0	0.028	-0.012	19.823	0.029	0.029	0.000	0.000	0.000	0.000
10	A	238	PRO	0	-0.022	0.004	22.903	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	239	THR	0	0.037	0.021	26.203	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	240	PRO	0	-0.043	-0.015	26.500	0.008	0.008	0.000	0.000	0.000	0.000
13	A	241	ASN	0	0.049	0.046	21.737	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	242	CYS	0	-0.048	-0.023	24.545	0.030	0.030	0.000	0.000	0.000	0.000
15	A	243	SER	0	0.004	0.009	26.752	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	244	ILE	0	-0.070	-0.033	28.418	0.010	0.010	0.000	0.000	0.000	0.000
17	A	245	TYR	0	-0.016	-0.027	31.493	0.001	0.001	0.000	0.000	0.000	0.000
18	A	246	GLU	-1	-0.923	-0.961	34.310	0.082	0.082	0.000	0.000	0.000	0.000
19	A	247	THR	0	-0.024	-0.030	31.222	0.006	0.006	0.000	0.000	0.000	0.000
20	A	248	GLN	0	-0.048	-0.026	27.725	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	249	ASP	-1	-0.716	-0.846	30.818	0.099	0.099	0.000	0.000	0.000	0.000
22	A	250	ALA	0	0.042	0.007	29.134	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	251	ASN	0	-0.069	-0.043	25.237	0.008	0.008	0.000	0.000	0.000	0.000
24	A	252	LEU	0	0.012	0.004	21.356	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	253	PHE	0	-0.004	0.004	18.162	0.016	0.016	0.000	0.000	0.000	0.000
26	A	254	LEU	0	0.006	0.003	16.665	-0.028	-0.028	0.000	0.000	0.000	0.000
27	A	255	CYS	0	-0.023	-0.019	14.553	0.029	0.029	0.000	0.000	0.000	0.000
28	A	256	LEU	0	-0.017	-0.006	11.852	-0.036	-0.036	0.000	0.000	0.000	0.000
29	A	257	THR	0	0.010	0.001	9.505	0.017	0.017	0.000	0.000	0.000	0.000
30	A	258	LYS	1	0.880	0.941	5.339	-0.430	-0.430	0.000	0.000	0.000	0.000
31	A	259	ASN	0	-0.005	0.000	6.696	-0.701	-0.701	0.000	0.000	0.000	0.000
32	A	260	GLY	0	0.033	0.014	6.975	0.198	0.198	0.000	0.000	0.000	0.000
33	A	261	ALA	0	-0.011	-0.015	8.512	0.194	0.194	0.000	0.000	0.000	0.000
34	A	262	HIS	0	0.035	0.025	11.121	0.066	0.066	0.000	0.000	0.000	0.000
35	A	263	VAL	0	-0.014	0.001	10.361	-0.085	-0.085	0.000	0.000	0.000	0.000
36	A	264	LEU	0	-0.006	0.005	12.229	0.025	0.025	0.000	0.000	0.000	0.000
37	A	265	GLY	0	0.021	0.002	13.892	0.006	0.006	0.000	0.000	0.000	0.000
38	A	266	THR	0	-0.024	-0.013	16.422	-0.025	-0.025	0.000	0.000	0.000	0.000
39	A	267	ILE	0	-0.005	-0.005	19.013	0.033	0.033	0.000	0.000	0.000	0.000
40	A	268	THR	0	0.029	0.029	21.710	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	269	ILE	0	0.009	0.018	24.495	0.016	0.016	0.000	0.000	0.000	0.000
42	A	270	LYS	1	0.945	0.967	26.931	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	271	GLY	0	0.081	0.039	29.979	0.011	0.011	0.000	0.000	0.000	0.000
44	A	272	LEU	0	-0.082	-0.053	30.195	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	273	LYS	1	0.916	0.968	34.329	-0.092	-0.092	0.000	0.000	0.000	0.000
46	A	274	GLY	0	0.102	0.050	36.798	0.003	0.003	0.000	0.000	0.000	0.000
47	A	275	ALA	0	0.050	0.016	38.872	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	276	LEU	0	-0.006	0.014	32.637	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	277	ARG	1	0.812	0.907	35.877	-0.040	-0.040	0.000	0.000	0.000	0.000
50	A	278	GLU	-1	-0.979	-0.978	39.057	0.028	0.028	0.000	0.000	0.000	0.000
51	A	279	MET	0	-0.063	0.000	35.924	0.006	0.006	0.000	0.000	0.000	0.000
52	A	280	HIS	0	0.050	0.036	40.337	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	281	ASP	-1	-0.869	-0.924	38.371	0.065	0.065	0.000	0.000	0.000	0.000
54	A	282	ASN	0	-0.029	-0.030	39.239	0.001	0.001	0.000	0.000	0.000	0.000
55	A	283	ALA	0	-0.042	-0.040	34.724	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	284	LEU	0	0.022	0.047	30.086	0.004	0.004	0.000	0.000	0.000	0.000
57	A	285	SER	0	-0.015	-0.021	29.198	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	286	LEU	0	0.020	0.016	23.159	0.002	0.002	0.000	0.000	0.000	0.000
59	A	287	LYS	1	0.899	0.947	24.077	-0.221	-0.221	0.000	0.000	0.000	0.000
60	A	288	LEU	0	0.003	0.005	18.759	0.005	0.005	0.000	0.000	0.000	0.000
61	A	289	PRO	0	-0.006	-0.002	20.198	0.009	0.009	0.000	0.000	0.000	0.000
62	A	290	PHE	0	0.046	0.010	14.917	0.027	0.027	0.000	0.000	0.000	0.000
63	A	291	ASP	-1	-0.741	-0.873	16.282	0.700	0.700	0.000	0.000	0.000	0.000
64	A	292	ASN	0	-0.012	-0.043	16.521	0.034	0.034	0.000	0.000	0.000	0.000
65	A	293	GLN	0	-0.027	-0.009	13.511	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	294	GLY	0	0.018	0.011	11.959	0.219	0.219	0.000	0.000	0.000	0.000
67	A	295	ASN	0	-0.037	-0.007	12.609	0.210	0.210	0.000	0.000	0.000	0.000
68	A	296	LEU	0	-0.017	-0.004	14.858	-0.091	-0.091	0.000	0.000	0.000	0.000
69	A	297	LEU	0	-0.020	-0.008	17.280	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	298	ASN	0	-0.015	-0.016	20.840	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	299	CYS	0	-0.046	-0.016	21.859	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	300	ALA	0	0.058	0.035	24.884	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	301	LEU	0	-0.024	-0.003	18.809	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	302	GLU	-1	-0.873	-0.949	22.611	0.236	0.236	0.000	0.000	0.000	0.000
75	A	303	SER	0	0.021	0.001	19.069	0.008	0.008	0.000	0.000	0.000	0.000
76	A	304	SER	0	-0.002	0.008	18.110	0.056	0.056	0.000	0.000	0.000	0.000
77	A	305	THR	0	0.013	0.003	18.706	0.004	0.004	0.000	0.000	0.000	0.000
78	A	306	TRP	0	0.021	0.015	13.637	-0.057	-0.057	0.000	0.000	0.000	0.000
79	A	307	ARG	1	0.828	0.887	12.988	-0.330	-0.330	0.000	0.000	0.000	0.000
80	A	308	TYR	0	0.022	0.009	6.773	0.242	0.242	0.000	0.000	0.000	0.000
81	A	309	GLN	0	-0.013	-0.004	9.968	-0.212	-0.212	0.000	0.000	0.000	0.000
82	A	310	GLU	-1	-0.825	-0.899	6.438	-2.124	-2.124	0.000	0.000	0.000	0.000
83	A	311	THR	0	0.016	-0.002	7.233	-0.089	-0.089	0.000	0.000	0.000	0.000
84	A	312	ASN	0	0.017	0.020	10.040	0.014	0.014	0.000	0.000	0.000	0.000
85	A	313	ALA	0	0.009	0.028	10.396	-0.054	-0.054	0.000	0.000	0.000	0.000
86	A	314	VAL	0	0.016	-0.005	11.960	0.029	0.029	0.000	0.000	0.000	0.000
87	A	315	ALA	0	0.006	-0.001	10.163	0.212	0.212	0.000	0.000	0.000	0.000
88	A	316	SER	0	-0.044	-0.016	10.798	0.035	0.035	0.000	0.000	0.000	0.000
89	A	317	ASN	0	0.013	-0.013	9.190	0.256	0.256	0.000	0.000	0.000	0.000
90	A	318	ALA	0	0.055	0.052	7.783	0.449	0.449	0.000	0.000	0.000	0.000
91	A	319	LEU	0	0.025	0.007	8.844	-0.288	-0.288	0.000	0.000	0.000	0.000
92	A	320	THR	0	-0.015	-0.010	5.092	-0.308	-0.308	0.000	0.000	0.000	0.000
93	A	321	PHE	0	0.042	0.017	5.161	-0.332	-0.332	0.000	0.000	0.000	0.000
94	A	322	MET	0	-0.055	0.014	9.678	-0.246	-0.246	0.000	0.000	0.000	0.000
95	A	323	PRO	0	0.014	0.009	12.989	-0.045	-0.045	0.000	0.000	0.000	0.000
96	A	324	ASN	0	0.018	0.001	15.088	0.007	0.007	0.000	0.000	0.000	0.000
97	A	325	SER	0	-0.018	-0.021	16.453	-0.053	-0.053	0.000	0.000	0.000	0.000
98	A	326	THR	0	-0.020	-0.005	18.994	-0.029	-0.029	0.000	0.000	0.000	0.000
99	A	327	VAL	0	-0.048	-0.025	18.849	-0.028	-0.028	0.000	0.000	0.000	0.000
100	A	328	TYR	0	-0.071	-0.031	17.733	-0.035	-0.035	0.000	0.000	0.000	0.000
101	A	329	PRO	0	0.027	0.020	21.680	0.030	0.030	0.000	0.000	0.000	0.000
102	A	330	ARG	1	0.911	0.944	20.157	-0.332	-0.332	0.000	0.000	0.000	0.000
103	A	331	ASN	0	-0.074	-0.044	24.623	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	332	LYS	1	0.940	1.000	26.296	-0.108	-0.108	0.000	0.000	0.000	0.000
105	A	333	THR	0	0.012	0.000	27.795	0.006	0.006	0.000	0.000	0.000	0.000
106	A	334	ALA	0	-0.002	0.006	27.116	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	335	HIS	0	0.029	-0.004	28.524	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	336	PRO	0	-0.011	0.003	30.522	0.002	0.002	0.000	0.000	0.000	0.000
109	A	337	GLY	0	0.006	-0.001	31.917	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	338	ASN	0	-0.112	-0.048	30.018	0.002	0.002	0.000	0.000	0.000	0.000
111	A	339	MET	0	0.044	0.026	26.390	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	340	LEU	0	0.009	0.004	30.134	0.007	0.007	0.000	0.000	0.000	0.000
113	A	341	ILE	0	-0.024	-0.011	27.623	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	342	GLN	0	0.001	-0.012	30.576	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	343	ILE	0	0.003	0.000	33.928	0.005	0.005	0.000	0.000	0.000	0.000
116	A	344	SER	0	-0.043	0.006	37.511	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	345	PRO	0	0.065	0.036	39.026	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	346	ASN	0	0.022	-0.024	37.349	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	347	ILE	0	-0.022	0.006	32.553	0.005	0.005	0.000	0.000	0.000	0.000
120	A	348	THR	0	-0.029	-0.016	32.515	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	349	PHE	0	0.031	0.003	23.350	0.006	0.006	0.000	0.000	0.000	0.000
122	A	350	SER	0	-0.005	-0.011	27.367	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	351	VAL	0	0.003	0.007	21.014	0.008	0.008	0.000	0.000	0.000	0.000
124	A	352	VAL	0	0.004	0.014	24.439	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	353	TYR	0	0.001	-0.011	18.738	0.021	0.021	0.000	0.000	0.000	0.000
126	A	354	ASN	0	-0.037	-0.038	18.517	0.016	0.016	0.000	0.000	0.000	0.000
127	A	355	GLU	-1	-0.888	-0.927	22.015	0.138	0.138	0.000	0.000	0.000	0.000
128	A	356	ILE	0	-0.023	-0.024	21.830	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	357	ASN	0	0.068	0.035	25.269	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	358	SER	0	-0.075	-0.036	23.234	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	359	GLY	0	0.009	0.020	19.074	0.000	0.000	0.000	0.000	0.000	0.000
132	A	360	TYR	0	0.013	0.011	15.551	-0.043	-0.043	0.000	0.000	0.000	0.000
133	A	361	ALA	0	0.003	-0.017	18.783	0.001	0.001	0.000	0.000	0.000	0.000
134	A	362	PHE	0	0.015	0.030	14.911	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	363	THR	0	-0.002	-0.006	20.757	0.015	0.015	0.000	0.000	0.000	0.000
136	A	364	PHE	0	0.027	0.013	19.507	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	365	LYS	1	0.967	0.980	25.469	-0.065	-0.065	0.000	0.000	0.000	0.000
138	A	366	TRP	0	0.035	0.011	25.223	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	367	SER	0	-0.001	0.012	31.127	0.003	0.003	0.000	0.000	0.000	0.000
140	A	368	ALA	0	-0.028	-0.025	34.266	0.000	0.000	0.000	0.000	0.000	0.000
141	A	369	GLU	-1	-0.877	-0.952	36.770	0.012	0.012	0.000	0.000	0.000	0.000
142	A	370	PRO	0	-0.004	-0.007	40.194	0.001	0.001	0.000	0.000	0.000	0.000
143	A	371	GLY	0	0.013	0.004	42.582	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	372	LYS	1	0.880	0.947	40.598	-0.017	-0.017	0.000	0.000	0.000	0.000
145	A	373	PRO	0	-0.001	0.004	37.264	0.005	0.005	0.000	0.000	0.000	0.000
146	A	374	PHE	0	0.010	0.002	30.126	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	375	HIS	0	-0.044	-0.048	31.830	0.005	0.005	0.000	0.000	0.000	0.000
148	A	376	PRO	0	-0.021	0.014	29.469	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	377	PRO	0	0.012	0.012	29.332	0.000	0.000	0.000	0.000	0.000	0.000
150	A	378	THR	0	-0.042	-0.041	22.954	0.006	0.006	0.000	0.000	0.000	0.000
151	A	379	ALA	0	-0.006	0.014	24.247	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	380	VAL	0	0.006	-0.007	19.277	0.004	0.004	0.000	0.000	0.000	0.000
153	A	381	PHE	0	-0.033	-0.012	17.729	0.009	0.009	0.000	0.000	0.000	0.000
154	A	382	CYS	0	0.007	0.004	16.769	-0.021	-0.021	0.000	0.000	0.000	0.000
155	A	383	TYR	0	-0.075	-0.053	12.823	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	384	ILE	0	0.043	0.017	14.833	-0.032	-0.032	0.000	0.000	0.000	0.000
157	A	385	THR	0	0.024	-0.002	10.337	0.010	0.010	0.000	0.000	0.000	0.000
158	A	386	GLU	-1	-0.849	-0.911	12.063	0.377	0.377	0.000	0.000	0.000	0.000
159	A	387	GLN	0	-0.034	-0.013	9.960	0.103	0.103	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:229:SER)