FMO DATABASE

FMODB ID: Z6NRN

Calculation Name: 2ZOV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZOV

Chain ID: A

ChEMBL ID:

UniProt ID: P55892

Base Structure: X-ray

Registration Date: 2023-06-22

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	166
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1656594.669961
FMO2-HF: Nuclear repulsion	1591652.03641
FMO2-HF: Total energy	-64942.633551
FMO2-MP2: Total energy	-65133.226447

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:108:LYS)

Summations of interaction energy for fragment #1(A:108:LYS)

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.
58.899	62.971	2.644	-2.429	-4.288	0.004

Interaction energy analysis for fragmet #1(A:108:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.037 / q_NPA : 1.000

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	110	ARG	1	0.997	1.004	2.869	38.324	41.031	0.090	-1.091	-1.707	0.003
4	A	111	MET	0	0.027	0.027	2.027	-0.769	0.362	2.555	-1.303	-2.383	0.001
5	A	112	GLU	-1	-0.827	-0.892	4.364	-24.377	-24.143	-0.001	-0.035	-0.198	0.000
6	A	113	GLN	0	0.059	0.018	6.832	3.189	3.189	0.000	0.000	0.000	0.000
7	A	114	SER	0	-0.003	-0.006	7.247	2.139	2.139	0.000	0.000	0.000	0.000
8	A	115	ARG	1	0.948	0.982	6.356	25.815	25.815	0.000	0.000	0.000	0.000
9	A	116	LEU	0	0.024	0.016	10.481	1.232	1.232	0.000	0.000	0.000	0.000
10	A	117	ASN	0	-0.028	-0.030	11.920	1.933	1.933	0.000	0.000	0.000	0.000
11	A	118	LYS	1	0.829	0.907	12.957	14.963	14.963	0.000	0.000	0.000	0.000
12	A	119	LEU	0	0.035	0.025	14.454	0.723	0.723	0.000	0.000	0.000	0.000
13	A	120	ARG	1	0.890	0.932	16.333	14.417	14.417	0.000	0.000	0.000	0.000
14	A	121	GLY	0	0.044	0.024	17.687	0.615	0.615	0.000	0.000	0.000	0.000
15	A	122	ASP	-1	-0.826	-0.902	17.661	-13.067	-13.067	0.000	0.000	0.000	0.000
16	A	123	LEU	0	-0.011	-0.018	19.925	0.569	0.569	0.000	0.000	0.000	0.000
17	A	124	ASP	-1	-0.900	-0.931	22.096	-10.610	-10.610	0.000	0.000	0.000	0.000
18	A	125	GLN	0	0.024	0.012	22.115	0.676	0.676	0.000	0.000	0.000	0.000
19	A	126	LEU	0	0.000	0.021	24.677	0.411	0.411	0.000	0.000	0.000	0.000
20	A	127	ILE	0	-0.036	-0.032	25.710	0.411	0.411	0.000	0.000	0.000	0.000
21	A	128	GLU	-1	-0.845	-0.909	27.917	-9.365	-9.365	0.000	0.000	0.000	0.000
22	A	129	SER	0	-0.035	-0.018	28.392	0.353	0.353	0.000	0.000	0.000	0.000
23	A	130	ASP	-1	-0.783	-0.890	30.837	-7.966	-7.966	0.000	0.000	0.000	0.000
24	A	131	PRO	0	-0.040	-0.037	32.799	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	132	LYS	1	0.828	0.913	35.434	7.669	7.669	0.000	0.000	0.000	0.000
26	A	133	LEU	0	-0.005	-0.007	29.024	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	134	ARG	1	0.858	0.919	32.778	8.145	8.145	0.000	0.000	0.000	0.000
28	A	135	ALA	0	-0.012	0.007	34.003	0.017	0.017	0.000	0.000	0.000	0.000
29	A	136	LEU	0	-0.009	-0.003	33.903	0.093	0.093	0.000	0.000	0.000	0.000
30	A	137	ARG	1	0.875	0.923	26.315	10.004	10.004	0.000	0.000	0.000	0.000
31	A	138	PRO	0	-0.009	-0.007	31.715	-0.234	-0.234	0.000	0.000	0.000	0.000
32	A	139	HIS	0	-0.082	-0.028	33.252	0.241	0.241	0.000	0.000	0.000	0.000
33	A	140	LEU	0	0.018	0.018	28.558	-0.141	-0.141	0.000	0.000	0.000	0.000
34	A	141	LYS	1	0.961	0.988	27.133	9.989	9.989	0.000	0.000	0.000	0.000
35	A	142	ILE	0	0.065	0.021	20.936	-0.171	-0.171	0.000	0.000	0.000	0.000
36	A	143	ASP	-1	-0.841	-0.874	21.106	-12.554	-12.554	0.000	0.000	0.000	0.000
37	A	144	LEU	0	-0.002	-0.002	14.081	-0.311	-0.311	0.000	0.000	0.000	0.000
38	A	145	VAL	0	-0.015	0.007	17.010	0.539	0.539	0.000	0.000	0.000	0.000
39	A	146	GLN	0	-0.027	-0.030	14.977	-0.924	-0.924	0.000	0.000	0.000	0.000
40	A	147	GLU	-1	-0.819	-0.905	13.819	-17.388	-17.388	0.000	0.000	0.000	0.000
41	A	148	GLY	0	-0.017	-0.015	13.737	-0.538	-0.538	0.000	0.000	0.000	0.000
42	A	149	LEU	0	-0.022	0.005	14.797	0.320	0.320	0.000	0.000	0.000	0.000
43	A	150	ARG	1	0.829	0.877	16.840	12.973	12.973	0.000	0.000	0.000	0.000
44	A	151	ILE	0	0.035	0.021	20.557	0.156	0.156	0.000	0.000	0.000	0.000
45	A	152	GLN	0	-0.037	-0.023	23.746	0.270	0.270	0.000	0.000	0.000	0.000
46	A	153	ILE	0	0.022	0.016	27.235	0.089	0.089	0.000	0.000	0.000	0.000
47	A	154	ILE	0	-0.028	-0.025	30.472	0.064	0.064	0.000	0.000	0.000	0.000
48	A	155	ASP	-1	-0.762	-0.877	33.542	-7.728	-7.728	0.000	0.000	0.000	0.000
49	A	156	SER	0	0.033	0.016	36.686	0.166	0.166	0.000	0.000	0.000	0.000
50	A	157	GLN	0	0.098	0.037	39.464	-0.049	-0.049	0.000	0.000	0.000	0.000
51	A	158	ASN	0	-0.013	-0.001	42.466	0.140	0.140	0.000	0.000	0.000	0.000
52	A	159	ARG	1	0.834	0.907	36.775	7.836	7.836	0.000	0.000	0.000	0.000
53	A	160	PRO	0	0.044	0.060	39.143	-0.228	-0.228	0.000	0.000	0.000	0.000
54	A	161	MET	0	-0.015	-0.012	34.345	0.045	0.045	0.000	0.000	0.000	0.000
55	A	162	PHE	0	0.012	-0.020	33.865	-0.120	-0.120	0.000	0.000	0.000	0.000
56	A	163	LYS	1	0.873	0.951	39.813	6.783	6.783	0.000	0.000	0.000	0.000
57	A	164	THR	0	0.037	-0.004	43.235	-0.142	-0.142	0.000	0.000	0.000	0.000
58	A	165	GLY	0	0.038	0.031	44.526	0.081	0.081	0.000	0.000	0.000	0.000
59	A	166	SER	0	0.026	0.033	43.067	-0.047	-0.047	0.000	0.000	0.000	0.000
60	A	167	ALA	0	0.066	0.022	37.937	-0.138	-0.138	0.000	0.000	0.000	0.000
61	A	168	GLU	-1	-0.912	-0.940	38.415	-6.981	-6.981	0.000	0.000	0.000	0.000
62	A	169	VAL	0	-0.023	-0.014	34.965	0.030	0.030	0.000	0.000	0.000	0.000
63	A	170	GLU	-1	-0.835	-0.927	38.328	-6.719	-6.719	0.000	0.000	0.000	0.000
64	A	171	PRO	0	-0.053	-0.035	38.329	-0.213	-0.213	0.000	0.000	0.000	0.000
65	A	172	TYR	0	0.036	-0.007	37.180	-0.103	-0.103	0.000	0.000	0.000	0.000
66	A	173	MET	0	-0.004	0.014	31.807	-0.295	-0.295	0.000	0.000	0.000	0.000
67	A	174	ARG	1	0.838	0.907	33.434	7.336	7.336	0.000	0.000	0.000	0.000
68	A	175	ASP	-1	-0.812	-0.904	33.541	-7.880	-7.880	0.000	0.000	0.000	0.000
69	A	176	ILE	0	-0.013	-0.007	29.619	-0.245	-0.245	0.000	0.000	0.000	0.000
70	A	177	LEU	0	-0.022	-0.012	28.856	-0.345	-0.345	0.000	0.000	0.000	0.000
71	A	178	ARG	1	0.816	0.881	28.558	8.014	8.014	0.000	0.000	0.000	0.000
72	A	179	ALA	0	0.019	0.020	29.173	-0.146	-0.146	0.000	0.000	0.000	0.000
73	A	180	ILE	0	-0.007	-0.011	24.496	-0.292	-0.292	0.000	0.000	0.000	0.000
74	A	181	ALA	0	-0.021	0.011	23.890	-0.483	-0.483	0.000	0.000	0.000	0.000
75	A	182	PRO	0	0.026	0.008	23.516	-0.458	-0.458	0.000	0.000	0.000	0.000
76	A	183	VAL	0	-0.002	0.004	20.526	-0.434	-0.434	0.000	0.000	0.000	0.000
77	A	184	LEU	0	-0.030	-0.022	19.506	-0.712	-0.712	0.000	0.000	0.000	0.000
78	A	185	ASN	0	0.035	0.004	18.809	-0.918	-0.918	0.000	0.000	0.000	0.000
79	A	186	GLY	0	-0.005	0.024	17.827	-0.225	-0.225	0.000	0.000	0.000	0.000
80	A	187	ILE	0	-0.065	-0.032	12.555	-0.874	-0.874	0.000	0.000	0.000	0.000
81	A	188	PRO	0	0.011	-0.003	11.496	0.427	0.427	0.000	0.000	0.000	0.000
82	A	189	ASN	0	-0.113	-0.069	10.357	0.127	0.127	0.000	0.000	0.000	0.000
83	A	190	ARG	1	0.884	0.955	13.984	15.302	15.302	0.000	0.000	0.000	0.000
84	A	191	ILE	0	0.017	0.002	17.028	-0.416	-0.416	0.000	0.000	0.000	0.000
85	A	192	SER	0	0.023	0.016	19.842	0.315	0.315	0.000	0.000	0.000	0.000
86	A	193	LEU	0	-0.050	-0.023	21.990	-0.069	-0.069	0.000	0.000	0.000	0.000
87	A	194	ALA	0	0.017	0.001	25.317	0.193	0.193	0.000	0.000	0.000	0.000
88	A	195	GLY	0	-0.003	0.005	27.834	0.018	0.018	0.000	0.000	0.000	0.000
89	A	196	HIS	0	0.028	0.006	30.164	-0.352	-0.352	0.000	0.000	0.000	0.000
90	A	197	THR	0	-0.060	-0.055	33.280	0.162	0.162	0.000	0.000	0.000	0.000
91	A	198	ASP	-1	-0.784	-0.870	35.545	-8.560	-8.560	0.000	0.000	0.000	0.000
92	A	199	ASP	-1	-0.790	-0.897	38.505	-7.157	-7.157	0.000	0.000	0.000	0.000
93	A	200	PHE	0	-0.005	-0.010	42.115	0.027	0.027	0.000	0.000	0.000	0.000
94	A	201	PRO	0	-0.014	-0.009	45.131	-0.090	-0.090	0.000	0.000	0.000	0.000
95	A	202	TYR	0	-0.021	-0.003	44.138	0.084	0.084	0.000	0.000	0.000	0.000
96	A	203	ALA	0	0.044	0.019	46.728	0.122	0.122	0.000	0.000	0.000	0.000
97	A	204	ASN	0	-0.048	-0.027	49.798	0.053	0.053	0.000	0.000	0.000	0.000
98	A	205	GLY	0	-0.002	0.013	49.596	0.072	0.072	0.000	0.000	0.000	0.000
99	A	206	GLU	-1	-0.919	-0.966	48.211	-6.505	-6.505	0.000	0.000	0.000	0.000
100	A	207	LYS	1	0.899	0.934	48.300	6.163	6.163	0.000	0.000	0.000	0.000
101	A	208	GLY	0	0.033	0.018	47.184	-0.050	-0.050	0.000	0.000	0.000	0.000
102	A	209	TYR	0	-0.123	-0.066	40.611	-0.130	-0.130	0.000	0.000	0.000	0.000
103	A	210	SER	0	0.034	-0.018	42.016	0.083	0.083	0.000	0.000	0.000	0.000
104	A	211	ASN	0	0.015	-0.023	40.218	-0.035	-0.035	0.000	0.000	0.000	0.000
105	A	212	TRP	0	0.028	0.026	33.871	-0.358	-0.358	0.000	0.000	0.000	0.000
106	A	213	GLU	-1	-0.769	-0.849	37.025	-7.822	-7.822	0.000	0.000	0.000	0.000
107	A	214	LEU	0	0.014	0.025	37.928	-0.153	-0.153	0.000	0.000	0.000	0.000
108	A	215	SER	0	-0.050	-0.036	34.534	-0.231	-0.231	0.000	0.000	0.000	0.000
109	A	216	ALA	0	0.043	0.009	33.259	-0.283	-0.283	0.000	0.000	0.000	0.000
110	A	217	ASP	-1	-0.832	-0.894	33.835	-7.973	-7.973	0.000	0.000	0.000	0.000
111	A	218	ARG	1	0.812	0.923	35.069	7.670	7.670	0.000	0.000	0.000	0.000
112	A	219	ALA	0	0.027	0.030	29.952	-0.158	-0.158	0.000	0.000	0.000	0.000
113	A	220	ASN	0	-0.012	-0.020	30.652	-0.364	-0.364	0.000	0.000	0.000	0.000
114	A	221	ALA	0	-0.043	-0.017	32.537	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	222	SER	0	0.022	-0.012	30.003	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	223	ARG	1	0.897	0.947	27.566	9.442	9.442	0.000	0.000	0.000	0.000
117	A	224	ARG	1	0.930	0.971	29.387	8.082	8.082	0.000	0.000	0.000	0.000
118	A	225	GLU	-1	-0.737	-0.847	32.136	-8.002	-8.002	0.000	0.000	0.000	0.000
119	A	226	LEU	0	-0.013	-0.003	25.647	-0.073	-0.073	0.000	0.000	0.000	0.000
120	A	227	VAL	0	-0.019	-0.005	27.430	-0.070	-0.070	0.000	0.000	0.000	0.000
121	A	228	ALA	0	-0.041	-0.018	28.939	0.048	0.048	0.000	0.000	0.000	0.000
122	A	229	GLY	0	-0.001	-0.005	29.695	0.269	0.269	0.000	0.000	0.000	0.000
123	A	230	GLY	0	-0.016	-0.001	27.289	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	231	LEU	0	-0.078	-0.023	21.648	-0.375	-0.375	0.000	0.000	0.000	0.000
125	A	232	ASP	-1	-0.831	-0.915	21.698	-11.426	-11.426	0.000	0.000	0.000	0.000
126	A	233	ASN	0	-0.020	-0.032	23.954	-0.229	-0.229	0.000	0.000	0.000	0.000
127	A	234	GLY	0	0.044	0.031	22.912	-0.113	-0.113	0.000	0.000	0.000	0.000
128	A	235	LYS	1	0.826	0.911	17.263	13.619	13.619	0.000	0.000	0.000	0.000
129	A	236	VAL	0	-0.032	-0.014	20.090	-0.461	-0.461	0.000	0.000	0.000	0.000
130	A	237	LEU	0	-0.049	-0.015	18.091	0.112	0.112	0.000	0.000	0.000	0.000
131	A	238	ARG	1	0.876	0.920	21.443	13.065	13.065	0.000	0.000	0.000	0.000
132	A	239	VAL	0	-0.016	-0.010	24.564	-0.151	-0.151	0.000	0.000	0.000	0.000
133	A	240	VAL	0	-0.011	-0.011	26.057	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	241	GLY	0	0.040	0.024	29.007	0.091	0.091	0.000	0.000	0.000	0.000
135	A	242	MET	0	-0.039	-0.021	29.494	-0.267	-0.267	0.000	0.000	0.000	0.000
136	A	243	ALA	0	0.037	0.019	33.474	0.077	0.077	0.000	0.000	0.000	0.000
137	A	244	ALA	0	-0.014	0.001	37.007	0.068	0.068	0.000	0.000	0.000	0.000
138	A	245	THR	0	-0.027	-0.007	38.542	0.112	0.112	0.000	0.000	0.000	0.000
139	A	255	ASP	-1	-0.917	-0.972	44.105	-6.688	-6.688	0.000	0.000	0.000	0.000
140	A	256	ALA	0	-0.060	-0.033	41.322	-0.168	-0.168	0.000	0.000	0.000	0.000
141	A	257	ILE	0	-0.037	0.001	40.190	-0.141	-0.141	0.000	0.000	0.000	0.000
142	A	258	ASN	0	-0.038	-0.030	33.378	-0.225	-0.225	0.000	0.000	0.000	0.000
143	A	259	ARG	1	0.773	0.866	35.914	7.379	7.379	0.000	0.000	0.000	0.000
144	A	260	ARG	1	0.796	0.888	28.702	9.867	9.867	0.000	0.000	0.000	0.000
145	A	261	ILE	0	-0.006	0.015	28.568	-0.033	-0.033	0.000	0.000	0.000	0.000
146	A	262	SER	0	-0.024	-0.010	25.619	-0.147	-0.147	0.000	0.000	0.000	0.000
147	A	263	LEU	0	0.000	-0.004	21.629	0.052	0.052	0.000	0.000	0.000	0.000
148	A	264	LEU	0	-0.004	0.007	17.631	-0.194	-0.194	0.000	0.000	0.000	0.000
149	A	265	VAL	0	0.029	0.007	15.289	-0.040	-0.040	0.000	0.000	0.000	0.000
150	A	266	LEU	0	0.002	0.008	15.067	-0.717	-0.717	0.000	0.000	0.000	0.000
151	A	267	ASN	0	-0.025	-0.012	10.049	-0.934	-0.934	0.000	0.000	0.000	0.000
152	A	268	LYS	1	0.897	0.913	8.378	20.579	20.579	0.000	0.000	0.000	0.000
153	A	269	GLN	0	-0.011	-0.005	9.263	-2.457	-2.457	0.000	0.000	0.000	0.000
154	A	270	ALA	0	0.048	0.028	10.978	0.978	0.978	0.000	0.000	0.000	0.000
155	A	271	GLU	-1	-0.797	-0.883	13.648	-16.663	-16.663	0.000	0.000	0.000	0.000
156	A	272	GLN	0	-0.009	-0.020	12.191	0.760	0.760	0.000	0.000	0.000	0.000
157	A	273	ALA	0	-0.007	0.005	14.850	0.658	0.658	0.000	0.000	0.000	0.000
158	A	274	ILE	0	0.015	0.008	16.645	0.791	0.791	0.000	0.000	0.000	0.000
159	A	275	LEU	0	-0.032	-0.018	16.170	0.678	0.678	0.000	0.000	0.000	0.000
160	A	276	HIS	0	-0.017	-0.012	15.421	0.980	0.980	0.000	0.000	0.000	0.000
161	A	277	GLU	-1	-0.857	-0.902	20.239	-12.710	-12.710	0.000	0.000	0.000	0.000
162	A	278	ASN	0	-0.112	-0.074	22.573	0.991	0.991	0.000	0.000	0.000	0.000
163	A	279	ALA	0	-0.011	0.013	22.851	0.330	0.330	0.000	0.000	0.000	0.000
164	A	280	GLU	-1	-0.912	-0.953	24.872	-10.203	-10.203	0.000	0.000	0.000	0.000
165	A	281	SER	0	-0.043	-0.015	24.660	0.171	0.171	0.000	0.000	0.000	0.000
166	A	282	GLN	0	-0.047	-0.024	23.387	-0.431	-0.431	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:108:LYS)