FMO DATABASE

FMODB ID: 3JV7L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1543889.037125
FMO2-HF: Nuclear repulsion	1481595.321168
FMO2-HF: Total energy	-62293.715957
FMO2-MP2: Total energy	-62473.665685

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.
-2.407	-0.67	0	-0.912	-0.825	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 : -0.002 / 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].	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	-0.018	-0.037	3.701	-1.466	0.271	-0.912	-0.825	0.004
4	A	232	THR	0	-0.013	-0.021	5.667	0.833	0.833	0.000	0.000	0.000
5	A	233	ILE	0	-0.043	-0.001	8.975	0.230	0.230	0.000	0.000	0.000
6	A	234	TRP	0	0.026	-0.013	11.379	-0.106	-0.106	0.000	0.000	0.000
7	A	235	SER	0	0.010	-0.001	15.021	0.049	0.049	0.000	0.000	0.000
8	A	236	ILE	0	-0.063	-0.013	18.164	0.013	0.013	0.000	0.000	0.000
9	A	237	SER	0	0.022	-0.017	20.218	0.022	0.022	0.000	0.000	0.000
10	A	238	PRO	0	-0.032	-0.002	23.277	-0.007	-0.007	0.000	0.000	0.000
11	A	239	THR	0	0.047	0.029	26.427	0.000	0.000	0.000	0.000	0.000
12	A	240	PRO	0	-0.023	-0.011	26.881	-0.004	-0.004	0.000	0.000	0.000
13	A	241	ASN	0	0.030	0.024	22.082	0.002	0.002	0.000	0.000	0.000
14	A	242	CYS	0	-0.023	-0.011	24.909	0.010	0.010	0.000	0.000	0.000
15	A	243	SER	0	-0.018	0.002	27.119	-0.003	-0.003	0.000	0.000	0.000
16	A	244	ILE	0	-0.080	-0.041	28.766	0.005	0.005	0.000	0.000	0.000
17	A	245	TYR	0	-0.065	-0.066	31.918	0.002	0.002	0.000	0.000	0.000
18	A	246	GLU	-1	-0.889	-0.940	34.662	-0.002	-0.002	0.000	0.000	0.000
19	A	247	THR	0	-0.007	-0.015	31.643	-0.002	-0.002	0.000	0.000	0.000
20	A	248	GLN	0	-0.049	-0.036	27.829	-0.005	-0.005	0.000	0.000	0.000
21	A	249	ASP	-1	-0.722	-0.848	31.180	-0.018	-0.018	0.000	0.000	0.000
22	A	250	ALA	0	0.049	0.014	29.541	-0.007	-0.007	0.000	0.000	0.000
23	A	251	ASN	0	-0.032	-0.014	25.463	-0.009	-0.009	0.000	0.000	0.000
24	A	252	LEU	0	0.031	0.011	21.931	-0.007	-0.007	0.000	0.000	0.000
25	A	253	PHE	0	-0.023	-0.006	18.212	0.002	0.002	0.000	0.000	0.000
26	A	254	LEU	0	0.019	0.012	16.777	-0.012	-0.012	0.000	0.000	0.000
27	A	255	CYS	0	-0.011	-0.011	13.908	-0.004	-0.004	0.000	0.000	0.000
28	A	256	LEU	0	-0.036	-0.007	11.876	0.011	0.011	0.000	0.000	0.000
29	A	257	THR	0	0.007	-0.002	9.525	-0.067	-0.067	0.000	0.000	0.000
30	A	258	LYS	1	0.880	0.934	4.829	0.955	0.955	0.000	0.000	0.000
31	A	259	ASN	0	0.001	0.001	6.934	-0.608	-0.608	0.000	0.000	0.000
32	A	260	GLY	0	0.035	0.017	7.090	0.289	0.289	0.000	0.000	0.000
33	A	261	ALA	0	-0.007	-0.012	8.576	-0.049	-0.049	0.000	0.000	0.000
34	A	262	HIS	0	0.038	0.027	11.150	0.064	0.064	0.000	0.000	0.000
35	A	263	VAL	0	-0.001	0.005	9.893	-0.175	-0.175	0.000	0.000	0.000
36	A	264	LEU	0	0.000	0.013	12.050	0.115	0.115	0.000	0.000	0.000
37	A	265	GLY	0	0.026	0.006	13.886	-0.056	-0.056	0.000	0.000	0.000
38	A	266	THR	0	-0.032	-0.018	16.294	0.027	0.027	0.000	0.000	0.000
39	A	267	ILE	0	-0.016	-0.008	18.840	0.005	0.005	0.000	0.000	0.000
40	A	268	THR	0	0.011	-0.008	21.500	-0.001	-0.001	0.000	0.000	0.000
41	A	269	ILE	0	-0.010	0.006	24.458	0.004	0.004	0.000	0.000	0.000
42	A	270	LYS	1	0.905	0.946	26.001	0.116	0.116	0.000	0.000	0.000
43	A	271	GLY	0	0.076	0.037	30.025	0.006	0.006	0.000	0.000	0.000
44	A	272	LEU	0	-0.077	-0.050	30.637	-0.004	-0.004	0.000	0.000	0.000
45	A	273	LYS	1	0.846	0.928	34.634	0.009	0.009	0.000	0.000	0.000
46	A	274	GLY	0	0.078	0.040	37.183	0.000	0.000	0.000	0.000	0.000
47	A	275	ALA	0	0.051	0.018	39.259	-0.003	-0.003	0.000	0.000	0.000
48	A	276	LEU	0	-0.001	0.016	32.897	-0.004	-0.004	0.000	0.000	0.000
49	A	277	ARG	1	0.813	0.904	35.659	0.043	0.043	0.000	0.000	0.000
50	A	278	GLU	-1	-0.967	-0.974	39.226	-0.027	-0.027	0.000	0.000	0.000
51	A	279	MET	0	-0.049	0.004	36.379	0.003	0.003	0.000	0.000	0.000
52	A	280	HIS	0	0.049	0.036	40.479	0.001	0.001	0.000	0.000	0.000
53	A	281	ASP	-1	-0.837	-0.896	38.436	-0.014	-0.014	0.000	0.000	0.000
54	A	282	ASN	0	-0.016	-0.023	39.220	-0.001	-0.001	0.000	0.000	0.000
55	A	283	ALA	0	-0.043	-0.036	34.797	-0.004	-0.004	0.000	0.000	0.000
56	A	284	LEU	0	0.018	0.041	30.293	0.005	0.005	0.000	0.000	0.000
57	A	285	SER	0	0.000	-0.013	29.559	-0.006	-0.006	0.000	0.000	0.000
58	A	286	LEU	0	-0.016	0.000	23.435	0.004	0.004	0.000	0.000	0.000
59	A	287	LYS	1	0.814	0.890	24.702	-0.039	-0.039	0.000	0.000	0.000
60	A	288	LEU	0	0.009	0.011	19.354	0.005	0.005	0.000	0.000	0.000
61	A	289	PRO	0	0.003	0.003	20.691	-0.003	-0.003	0.000	0.000	0.000
62	A	290	PHE	0	0.035	0.000	15.091	0.005	0.005	0.000	0.000	0.000
63	A	291	ASP	-1	-0.727	-0.853	16.270	0.362	0.362	0.000	0.000	0.000
64	A	292	ASN	0	-0.015	-0.042	16.696	-0.009	-0.009	0.000	0.000	0.000
65	A	293	GLN	0	-0.012	-0.006	13.629	-0.021	-0.021	0.000	0.000	0.000
66	A	294	GLY	0	0.022	0.012	12.085	0.122	0.122	0.000	0.000	0.000
67	A	295	ASN	0	-0.051	-0.030	12.887	0.094	0.094	0.000	0.000	0.000
68	A	296	LEU	0	-0.015	-0.001	15.058	-0.048	-0.048	0.000	0.000	0.000
69	A	297	LEU	0	-0.019	-0.010	17.539	0.012	0.012	0.000	0.000	0.000
70	A	298	ASN	0	-0.011	-0.014	21.076	-0.021	-0.021	0.000	0.000	0.000
71	A	299	CYS	0	-0.030	-0.010	22.181	-0.011	-0.011	0.000	0.000	0.000
72	A	300	ALA	0	0.044	0.030	25.189	0.000	0.000	0.000	0.000	0.000
73	A	301	LEU	0	-0.026	-0.005	19.106	-0.011	-0.011	0.000	0.000	0.000
74	A	302	GLU	-1	-0.824	-0.913	22.939	0.045	0.045	0.000	0.000	0.000
75	A	303	SER	0	0.034	0.010	19.407	-0.010	-0.010	0.000	0.000	0.000
76	A	304	SER	0	-0.032	-0.005	18.426	0.019	0.019	0.000	0.000	0.000
77	A	305	THR	0	0.011	-0.008	19.032	-0.011	-0.011	0.000	0.000	0.000
78	A	306	TRP	0	0.017	0.014	13.825	-0.069	-0.069	0.000	0.000	0.000
79	A	307	ARG	1	0.835	0.893	13.322	0.005	0.005	0.000	0.000	0.000
80	A	308	TYR	0	0.029	0.014	6.861	0.108	0.108	0.000	0.000	0.000
81	A	309	GLN	0	-0.035	-0.007	10.336	-0.122	-0.122	0.000	0.000	0.000
82	A	310	GLU	-1	-0.807	-0.877	6.461	-2.690	-2.690	0.000	0.000	0.000
83	A	311	THR	0	0.018	-0.005	7.242	0.016	0.016	0.000	0.000	0.000
84	A	312	ASN	0	0.001	0.015	10.015	0.081	0.081	0.000	0.000	0.000
85	A	313	ALA	0	0.025	0.033	10.374	0.019	0.019	0.000	0.000	0.000
86	A	314	VAL	0	0.033	0.001	12.207	-0.026	-0.026	0.000	0.000	0.000
87	A	315	ALA	0	0.005	0.001	10.471	0.147	0.147	0.000	0.000	0.000
88	A	316	SER	0	-0.057	-0.018	10.270	-0.069	-0.069	0.000	0.000	0.000
89	A	317	ASN	0	-0.009	-0.033	9.376	0.187	0.187	0.000	0.000	0.000
90	A	318	ALA	0	0.058	0.054	8.098	0.282	0.282	0.000	0.000	0.000
91	A	319	LEU	0	0.031	0.009	9.170	-0.247	-0.247	0.000	0.000	0.000
92	A	320	THR	0	-0.013	-0.008	5.245	-0.222	-0.222	0.000	0.000	0.000
93	A	321	PHE	0	0.033	0.012	5.501	-0.278	-0.278	0.000	0.000	0.000
94	A	322	MET	0	-0.050	0.024	9.921	-0.063	-0.063	0.000	0.000	0.000
95	A	323	PRO	0	0.014	0.006	13.362	-0.039	-0.039	0.000	0.000	0.000
96	A	324	ASN	0	0.008	-0.006	14.818	0.050	0.050	0.000	0.000	0.000
97	A	325	SER	0	-0.030	-0.039	16.470	-0.016	-0.016	0.000	0.000	0.000
98	A	326	THR	0	-0.014	0.001	19.065	0.001	0.001	0.000	0.000	0.000
99	A	327	VAL	0	-0.046	-0.022	18.367	-0.009	-0.009	0.000	0.000	0.000
100	A	328	TYR	0	-0.070	-0.042	17.512	-0.020	-0.020	0.000	0.000	0.000
101	A	329	PRO	0	0.013	0.012	21.850	0.012	0.012	0.000	0.000	0.000
102	A	330	ARG	1	0.920	0.948	19.924	-0.137	-0.137	0.000	0.000	0.000
103	A	331	ASN	0	-0.075	-0.047	24.844	-0.003	-0.003	0.000	0.000	0.000
104	A	332	LYS	1	0.935	0.999	25.226	0.005	0.005	0.000	0.000	0.000
105	A	333	THR	0	0.000	-0.008	27.861	-0.003	-0.003	0.000	0.000	0.000
106	A	334	ALA	0	-0.003	0.007	26.982	-0.002	-0.002	0.000	0.000	0.000
107	A	335	HIS	0	0.031	-0.002	28.165	0.004	0.004	0.000	0.000	0.000
108	A	336	PRO	0	-0.005	0.003	30.111	-0.003	-0.003	0.000	0.000	0.000
109	A	337	GLY	0	0.005	-0.002	31.517	-0.001	-0.001	0.000	0.000	0.000
110	A	338	ASN	0	-0.104	-0.047	29.703	-0.002	-0.002	0.000	0.000	0.000
111	A	339	MET	0	0.040	0.025	25.969	-0.002	-0.002	0.000	0.000	0.000
112	A	340	LEU	0	0.014	0.008	29.978	0.005	0.005	0.000	0.000	0.000
113	A	341	ILE	0	-0.019	-0.010	27.607	-0.007	-0.007	0.000	0.000	0.000
114	A	342	GLN	0	-0.006	-0.016	30.567	-0.010	-0.010	0.000	0.000	0.000
115	A	343	ILE	0	-0.008	-0.004	33.967	0.005	0.005	0.000	0.000	0.000
116	A	344	SER	0	-0.033	0.008	37.571	-0.001	-0.001	0.000	0.000	0.000
117	A	345	PRO	0	0.062	0.037	38.901	-0.001	-0.001	0.000	0.000	0.000
118	A	346	ASN	0	0.016	-0.026	37.300	-0.006	-0.006	0.000	0.000	0.000
119	A	347	ILE	0	-0.018	0.007	32.334	0.004	0.004	0.000	0.000	0.000
120	A	348	THR	0	-0.025	-0.012	32.345	-0.004	-0.004	0.000	0.000	0.000
121	A	349	PHE	0	0.024	-0.001	22.992	0.001	0.001	0.000	0.000	0.000
122	A	350	SER	0	0.008	-0.004	26.990	0.000	0.000	0.000	0.000	0.000
123	A	351	VAL	0	-0.008	0.003	20.877	0.003	0.003	0.000	0.000	0.000
124	A	352	VAL	0	-0.006	0.007	24.255	-0.004	-0.004	0.000	0.000	0.000
125	A	353	TYR	0	0.005	-0.009	18.615	-0.001	-0.001	0.000	0.000	0.000
126	A	354	ASN	0	-0.032	-0.035	18.747	0.012	0.012	0.000	0.000	0.000
127	A	355	GLU	-1	-0.786	-0.857	22.369	0.016	0.016	0.000	0.000	0.000
128	A	356	ILE	0	0.005	0.001	22.126	-0.002	-0.002	0.000	0.000	0.000
129	A	357	ASN	0	0.059	0.028	25.515	-0.003	-0.003	0.000	0.000	0.000
130	A	358	SER	0	-0.066	-0.036	23.352	0.007	0.007	0.000	0.000	0.000
131	A	359	GLY	0	0.015	0.030	19.226	-0.004	-0.004	0.000	0.000	0.000
132	A	360	TYR	0	-0.059	-0.052	15.644	-0.008	-0.008	0.000	0.000	0.000
133	A	361	ALA	0	0.011	-0.008	19.083	0.008	0.008	0.000	0.000	0.000
134	A	362	PHE	0	0.004	0.023	14.878	-0.016	-0.016	0.000	0.000	0.000
135	A	363	THR	0	-0.030	-0.025	21.054	0.014	0.014	0.000	0.000	0.000
136	A	364	PHE	0	0.025	0.009	19.427	-0.010	-0.010	0.000	0.000	0.000
137	A	365	LYS	1	0.962	0.977	25.531	0.040	0.040	0.000	0.000	0.000
138	A	366	TRP	0	0.051	0.016	25.032	-0.005	-0.005	0.000	0.000	0.000
139	A	367	SER	0	-0.003	0.011	30.995	0.006	0.006	0.000	0.000	0.000
140	A	368	ALA	0	-0.019	-0.018	34.099	-0.005	-0.005	0.000	0.000	0.000
141	A	369	GLU	-1	-0.809	-0.897	36.660	-0.045	-0.045	0.000	0.000	0.000
142	A	370	PRO	0	-0.005	-0.008	40.038	0.000	0.000	0.000	0.000	0.000
143	A	371	GLY	0	0.007	0.003	42.563	-0.001	-0.001	0.000	0.000	0.000
144	A	372	LYS	1	0.813	0.890	40.370	0.043	0.043	0.000	0.000	0.000
145	A	373	PRO	0	-0.018	0.002	37.156	0.002	0.002	0.000	0.000	0.000
146	A	374	PHE	0	0.017	-0.001	30.170	-0.004	-0.004	0.000	0.000	0.000
147	A	375	HIS	0	-0.039	-0.043	31.713	0.003	0.003	0.000	0.000	0.000
148	A	376	PRO	0	-0.021	0.015	29.075	-0.003	-0.003	0.000	0.000	0.000
149	A	377	PRO	0	0.030	0.018	29.307	-0.006	-0.006	0.000	0.000	0.000
150	A	378	THR	0	-0.020	-0.011	23.042	0.008	0.008	0.000	0.000	0.000
151	A	379	ALA	0	0.000	0.027	24.145	0.002	0.002	0.000	0.000	0.000
152	A	380	VAL	0	0.008	-0.008	19.503	-0.016	-0.016	0.000	0.000	0.000
153	A	381	PHE	0	-0.029	-0.007	17.466	0.023	0.023	0.000	0.000	0.000
154	A	382	CYS	0	-0.030	-0.020	15.433	-0.040	-0.040	0.000	0.000	0.000
155	A	383	TYR	0	-0.061	-0.048	12.843	0.025	0.025	0.000	0.000	0.000
156	A	384	ILE	0	0.040	0.019	14.474	-0.059	-0.059	0.000	0.000	0.000
157	A	385	THR	0	0.014	-0.011	9.820	-0.009	-0.009	0.000	0.000	0.000
158	A	386	GLU	-1	-0.772	-0.830	12.201	0.151	0.151	0.000	0.000	0.000
159	A	387	GLN	0	-0.019	-0.003	9.599	-0.043	-0.043	0.000	0.000	0.000

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