FMO DATABASE

FMODB ID: LN379

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	OptAll
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	-1543373.738135
FMO2-HF: Nuclear repulsion	1481079.983252
FMO2-HF: Total energy	-62293.754884
FMO2-MP2: Total energy	-62473.693258

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.
-3.287	-1.201	0.038	-1.193	-0.932	0.001

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 : 0.008 / q_NPA : 0.002

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	-0.041	-0.046	3.264	-2.901	-0.815	0.038	-1.193	-0.932	0.001
4	A	232	THR	0	-0.004	-0.014	5.602	0.805	0.805	0.000	0.000	0.000	0.000
5	A	233	ILE	0	-0.037	-0.002	8.447	0.225	0.225	0.000	0.000	0.000	0.000
6	A	234	TRP	0	0.025	-0.009	11.149	-0.075	-0.075	0.000	0.000	0.000	0.000
7	A	235	SER	0	0.003	-0.008	14.949	0.051	0.051	0.000	0.000	0.000	0.000
8	A	236	ILE	0	-0.046	-0.004	17.983	0.015	0.015	0.000	0.000	0.000	0.000
9	A	237	SER	0	0.033	-0.007	19.965	0.026	0.026	0.000	0.000	0.000	0.000
10	A	238	PRO	0	-0.036	0.001	23.430	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	239	THR	0	0.052	0.030	26.734	0.001	0.001	0.000	0.000	0.000	0.000
12	A	240	PRO	0	-0.022	-0.010	27.179	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	241	ASN	0	-0.002	0.005	22.318	0.001	0.001	0.000	0.000	0.000	0.000
14	A	242	CYS	0	-0.022	-0.009	25.039	0.004	0.004	0.000	0.000	0.000	0.000
15	A	243	SER	0	-0.004	0.008	27.152	0.000	0.000	0.000	0.000	0.000	0.000
16	A	244	ILE	0	-0.089	-0.044	28.610	0.002	0.002	0.000	0.000	0.000	0.000
17	A	245	TYR	0	-0.070	-0.067	32.016	0.002	0.002	0.000	0.000	0.000	0.000
18	A	246	GLU	-1	-0.871	-0.933	34.893	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	247	THR	0	0.008	-0.008	31.685	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	248	GLN	0	-0.041	-0.036	28.144	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	249	ASP	-1	-0.737	-0.851	31.440	-0.028	-0.028	0.000	0.000	0.000	0.000
22	A	250	ALA	0	0.062	0.020	29.183	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	251	ASN	0	-0.012	-0.010	25.466	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	252	LEU	0	-0.008	-0.011	21.945	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	253	PHE	0	-0.007	0.006	18.238	0.002	0.002	0.000	0.000	0.000	0.000
26	A	254	LEU	0	0.045	0.029	16.683	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	255	CYS	0	-0.022	-0.018	14.362	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	256	LEU	0	-0.034	-0.002	11.885	0.018	0.018	0.000	0.000	0.000	0.000
29	A	257	THR	0	0.007	-0.001	9.791	-0.073	-0.073	0.000	0.000	0.000	0.000
30	A	258	LYS	1	0.886	0.948	4.859	1.041	1.041	0.000	0.000	0.000	0.000
31	A	259	ASN	0	-0.009	-0.006	7.155	-0.469	-0.469	0.000	0.000	0.000	0.000
32	A	260	GLY	0	0.034	0.017	7.006	0.269	0.269	0.000	0.000	0.000	0.000
33	A	261	ALA	0	0.000	-0.011	8.278	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	262	HIS	0	0.023	0.015	11.031	0.039	0.039	0.000	0.000	0.000	0.000
35	A	263	VAL	0	0.011	0.006	9.580	-0.195	-0.195	0.000	0.000	0.000	0.000
36	A	264	LEU	0	0.004	0.024	11.882	0.132	0.132	0.000	0.000	0.000	0.000
37	A	265	GLY	0	0.016	-0.001	13.699	-0.073	-0.073	0.000	0.000	0.000	0.000
38	A	266	THR	0	-0.030	-0.016	16.099	0.031	0.031	0.000	0.000	0.000	0.000
39	A	267	ILE	0	-0.008	-0.009	18.731	0.004	0.004	0.000	0.000	0.000	0.000
40	A	268	THR	0	-0.006	-0.006	21.478	0.003	0.003	0.000	0.000	0.000	0.000
41	A	269	ILE	0	-0.006	-0.002	24.208	0.003	0.003	0.000	0.000	0.000	0.000
42	A	270	LYS	1	0.898	0.939	25.575	0.125	0.125	0.000	0.000	0.000	0.000
43	A	271	GLY	0	0.067	0.036	29.911	0.006	0.006	0.000	0.000	0.000	0.000
44	A	272	LEU	0	-0.085	-0.052	30.617	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	273	LYS	1	0.819	0.910	34.580	0.016	0.016	0.000	0.000	0.000	0.000
46	A	274	GLY	0	0.090	0.036	37.002	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	275	ALA	0	0.041	0.023	38.590	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	276	LEU	0	-0.008	0.012	32.345	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	277	ARG	1	0.824	0.906	35.545	0.048	0.048	0.000	0.000	0.000	0.000
50	A	278	GLU	-1	-0.955	-0.969	38.933	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	279	MET	0	-0.030	0.002	36.286	0.003	0.003	0.000	0.000	0.000	0.000
52	A	280	HIS	0	0.016	0.011	40.278	0.002	0.002	0.000	0.000	0.000	0.000
53	A	281	ASP	-1	-0.828	-0.886	38.124	-0.023	-0.023	0.000	0.000	0.000	0.000
54	A	282	ASN	0	-0.008	-0.013	39.311	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	283	ALA	0	-0.052	-0.036	34.678	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	284	LEU	0	0.028	0.042	29.956	0.004	0.004	0.000	0.000	0.000	0.000
57	A	285	SER	0	-0.011	-0.019	29.235	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	286	LEU	0	-0.005	0.007	23.111	0.005	0.005	0.000	0.000	0.000	0.000
59	A	287	LYS	1	0.796	0.873	24.370	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	288	LEU	0	-0.002	0.003	19.227	0.006	0.006	0.000	0.000	0.000	0.000
61	A	289	PRO	0	0.026	0.010	20.419	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	290	PHE	0	0.034	0.008	14.862	0.002	0.002	0.000	0.000	0.000	0.000
63	A	291	ASP	-1	-0.697	-0.832	16.124	0.307	0.307	0.000	0.000	0.000	0.000
64	A	292	ASN	0	-0.031	-0.037	17.084	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	293	GLN	0	-0.001	-0.007	13.433	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	294	GLY	0	0.029	0.015	11.901	0.087	0.087	0.000	0.000	0.000	0.000
67	A	295	ASN	0	-0.062	-0.048	12.900	0.073	0.073	0.000	0.000	0.000	0.000
68	A	296	LEU	0	-0.020	-0.004	15.167	-0.038	-0.038	0.000	0.000	0.000	0.000
69	A	297	LEU	0	-0.020	-0.013	17.655	0.016	0.016	0.000	0.000	0.000	0.000
70	A	298	ASN	0	-0.009	-0.013	21.167	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	299	CYS	0	-0.053	-0.018	22.498	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	300	ALA	0	0.058	0.038	25.528	0.000	0.000	0.000	0.000	0.000	0.000
73	A	301	LEU	0	-0.021	-0.005	19.131	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	302	GLU	-1	-0.805	-0.880	23.232	0.035	0.035	0.000	0.000	0.000	0.000
75	A	303	SER	0	0.003	-0.005	19.333	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	304	SER	0	-0.036	-0.031	18.590	0.021	0.021	0.000	0.000	0.000	0.000
77	A	305	THR	0	0.006	-0.007	18.993	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	306	TRP	0	0.000	0.008	13.642	-0.071	-0.071	0.000	0.000	0.000	0.000
79	A	307	ARG	1	0.849	0.904	13.482	0.005	0.005	0.000	0.000	0.000	0.000
80	A	308	TYR	0	0.015	0.007	6.893	0.067	0.067	0.000	0.000	0.000	0.000
81	A	309	GLN	0	-0.049	-0.018	10.442	-0.063	-0.063	0.000	0.000	0.000	0.000
82	A	310	GLU	-1	-0.777	-0.876	6.761	-2.282	-2.282	0.000	0.000	0.000	0.000
83	A	311	THR	0	-0.002	-0.011	7.462	0.020	0.020	0.000	0.000	0.000	0.000
84	A	312	ASN	0	-0.001	0.020	10.339	0.082	0.082	0.000	0.000	0.000	0.000
85	A	313	ALA	0	0.037	0.037	10.666	0.024	0.024	0.000	0.000	0.000	0.000
86	A	314	VAL	0	0.037	0.004	12.556	-0.054	-0.054	0.000	0.000	0.000	0.000
87	A	315	ALA	0	-0.009	-0.007	10.714	0.146	0.146	0.000	0.000	0.000	0.000
88	A	316	SER	0	-0.039	-0.017	10.446	-0.075	-0.075	0.000	0.000	0.000	0.000
89	A	317	ASN	0	-0.024	-0.036	9.662	0.116	0.116	0.000	0.000	0.000	0.000
90	A	318	ALA	0	0.073	0.063	8.204	0.168	0.168	0.000	0.000	0.000	0.000
91	A	319	LEU	0	0.026	0.010	9.281	-0.222	-0.222	0.000	0.000	0.000	0.000
92	A	320	THR	0	-0.023	-0.010	5.249	-0.120	-0.120	0.000	0.000	0.000	0.000
93	A	321	PHE	0	0.037	0.005	4.915	-0.216	-0.216	0.000	0.000	0.000	0.000
94	A	322	MET	0	-0.042	0.026	9.580	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	323	PRO	0	0.014	0.001	13.115	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	324	ASN	0	0.034	0.013	14.817	0.050	0.050	0.000	0.000	0.000	0.000
97	A	325	SER	0	-0.051	-0.045	16.289	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	326	THR	0	0.003	0.005	19.018	0.009	0.009	0.000	0.000	0.000	0.000
99	A	327	VAL	0	-0.039	-0.012	18.535	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	328	TYR	0	-0.037	-0.030	17.370	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	329	PRO	0	0.021	0.015	21.463	0.009	0.009	0.000	0.000	0.000	0.000
102	A	330	ARG	1	0.897	0.945	19.429	-0.105	-0.105	0.000	0.000	0.000	0.000
103	A	331	ASN	0	-0.068	-0.042	24.550	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	332	LYS	1	0.886	0.963	24.517	0.024	0.024	0.000	0.000	0.000	0.000
105	A	333	THR	0	-0.008	-0.009	27.308	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	334	ALA	0	0.009	0.012	27.094	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	335	HIS	0	0.024	0.005	27.979	0.006	0.006	0.000	0.000	0.000	0.000
108	A	336	PRO	0	-0.008	-0.003	29.958	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	337	GLY	0	0.006	-0.001	31.542	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	338	ASN	0	-0.097	-0.046	29.666	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	339	MET	0	0.040	0.025	26.001	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	340	LEU	0	0.005	-0.007	30.003	0.003	0.003	0.000	0.000	0.000	0.000
113	A	341	ILE	0	-0.018	-0.002	27.710	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	342	GLN	0	-0.015	-0.018	30.701	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	343	ILE	0	-0.014	-0.013	34.148	0.005	0.005	0.000	0.000	0.000	0.000
116	A	344	SER	0	-0.018	0.007	37.799	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	345	PRO	0	0.062	0.041	38.944	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	346	ASN	0	0.022	-0.015	37.485	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	347	ILE	0	-0.037	-0.001	32.397	0.004	0.004	0.000	0.000	0.000	0.000
120	A	348	THR	0	-0.013	-0.009	32.368	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	349	PHE	0	0.032	0.002	22.801	0.000	0.000	0.000	0.000	0.000	0.000
122	A	350	SER	0	0.005	-0.003	26.924	0.001	0.001	0.000	0.000	0.000	0.000
123	A	351	VAL	0	-0.018	-0.004	20.849	0.003	0.003	0.000	0.000	0.000	0.000
124	A	352	VAL	0	-0.001	0.012	24.184	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	353	TYR	0	0.004	-0.012	18.506	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	354	ASN	0	-0.039	-0.042	18.297	0.012	0.012	0.000	0.000	0.000	0.000
127	A	355	GLU	-1	-0.774	-0.830	21.827	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	356	ILE	0	-0.010	-0.005	22.008	0.000	0.000	0.000	0.000	0.000	0.000
129	A	357	ASN	0	0.057	0.026	25.232	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	358	SER	0	-0.051	-0.036	23.543	0.009	0.009	0.000	0.000	0.000	0.000
131	A	359	GLY	0	0.019	0.031	19.290	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	360	TYR	0	-0.078	-0.067	16.078	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	361	ALA	0	-0.004	-0.016	18.930	0.008	0.008	0.000	0.000	0.000	0.000
134	A	362	PHE	0	0.010	0.023	14.732	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	363	THR	0	-0.028	-0.045	20.817	0.015	0.015	0.000	0.000	0.000	0.000
136	A	364	PHE	0	0.036	0.016	19.004	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	365	LYS	1	0.948	0.969	25.061	0.055	0.055	0.000	0.000	0.000	0.000
138	A	366	TRP	0	0.049	0.019	25.090	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	367	SER	0	0.001	0.018	30.920	0.006	0.006	0.000	0.000	0.000	0.000
140	A	368	ALA	0	-0.027	-0.026	34.064	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	369	GLU	-1	-0.825	-0.913	36.634	-0.049	-0.049	0.000	0.000	0.000	0.000
142	A	370	PRO	0	-0.011	-0.012	40.171	0.000	0.000	0.000	0.000	0.000	0.000
143	A	371	GLY	0	0.024	0.022	42.611	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	372	LYS	1	0.817	0.900	40.264	0.048	0.048	0.000	0.000	0.000	0.000
145	A	373	PRO	0	-0.009	0.011	36.955	0.002	0.002	0.000	0.000	0.000	0.000
146	A	374	PHE	0	0.014	0.001	29.956	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	375	HIS	0	-0.029	-0.034	31.405	0.004	0.004	0.000	0.000	0.000	0.000
148	A	376	PRO	0	-0.006	0.023	28.958	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	377	PRO	0	0.007	0.008	29.371	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	378	THR	0	-0.021	-0.017	22.974	0.007	0.007	0.000	0.000	0.000	0.000
151	A	379	ALA	0	0.019	0.039	24.198	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	380	VAL	0	-0.003	-0.020	19.652	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	381	PHE	0	-0.022	-0.008	17.070	0.024	0.024	0.000	0.000	0.000	0.000
154	A	382	CYS	0	-0.040	-0.026	15.273	-0.044	-0.044	0.000	0.000	0.000	0.000
155	A	383	TYR	0	-0.039	-0.032	12.573	0.034	0.034	0.000	0.000	0.000	0.000
156	A	384	ILE	0	0.037	0.021	14.297	-0.061	-0.061	0.000	0.000	0.000	0.000
157	A	385	THR	0	0.006	-0.012	9.667	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	386	GLU	-1	-0.749	-0.814	12.234	0.120	0.120	0.000	0.000	0.000	0.000
159	A	387	GLN	0	-0.025	-0.002	9.583	-0.056	-0.056	0.000	0.000	0.000	0.000

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