FMO DATABASE

FMODB ID: VQ541

Calculation Name: 3MZY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MZY

Chain ID: A

ChEMBL ID:

UniProt ID: Q8RIQ2

Base Structure: X-ray

Registration Date: 2023-09-21

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	123
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1135824.657581
FMO2-HF: Nuclear repulsion	1084983.625827
FMO2-HF: Total energy	-50841.031753
FMO2-MP2: Total energy	-50991.853747

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:45:GLU)

Summations of interaction energy for fragment #1(A:45:GLU)

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.
-148.369	-146.149	10.008	-5.606	-6.621	0.06

Interaction energy analysis for fragmet #1(A:45:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.905 / q_NPA : -0.966

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	47	LEU	0	-0.024	-0.027	3.886	-0.272	0.934	-0.005	-0.462	-0.739	0.001
4	A	48	VAL	0	-0.031	-0.004	2.339	-6.796	-5.418	2.084	-1.401	-2.060	0.008
5	A	49	GLN	0	0.023	0.023	1.859	-22.259	-23.222	7.928	-3.582	-3.383	0.050
6	A	50	GLU	-1	-0.865	-0.947	6.265	26.985	26.985	0.000	0.000	0.000	0.000
7	A	51	GLY	0	-0.013	0.001	7.982	-3.389	-3.389	0.000	0.000	0.000	0.000
8	A	52	ILE	0	-0.013	-0.010	6.033	-3.565	-3.565	0.000	0.000	0.000	0.000
9	A	53	LEU	0	0.037	0.023	9.894	-3.323	-3.323	0.000	0.000	0.000	0.000
10	A	54	GLY	0	-0.018	-0.022	12.231	-2.398	-2.398	0.000	0.000	0.000	0.000
11	A	55	LEU	0	-0.010	-0.011	12.937	-2.004	-2.004	0.000	0.000	0.000	0.000
12	A	56	LEU	0	0.014	0.009	12.581	-1.473	-1.473	0.000	0.000	0.000	0.000
13	A	57	LYS	1	0.841	0.909	15.711	-19.889	-19.889	0.000	0.000	0.000	0.000
14	A	58	ALA	0	-0.036	-0.024	17.477	-1.115	-1.115	0.000	0.000	0.000	0.000
15	A	59	ILE	0	-0.042	-0.039	16.596	-1.033	-1.033	0.000	0.000	0.000	0.000
16	A	60	LYS	1	0.814	0.897	18.474	-17.288	-17.288	0.000	0.000	0.000	0.000
17	A	61	PHE	0	-0.022	0.000	21.256	-0.663	-0.663	0.000	0.000	0.000	0.000
18	A	62	TYR	0	-0.078	-0.051	23.237	-0.274	-0.274	0.000	0.000	0.000	0.000
19	A	63	ASP	-1	-0.750	-0.849	24.845	10.034	10.034	0.000	0.000	0.000	0.000
20	A	64	GLU	-1	-0.761	-0.867	28.433	11.759	11.759	0.000	0.000	0.000	0.000
21	A	65	THR	0	-0.083	-0.049	29.761	-0.294	-0.294	0.000	0.000	0.000	0.000
22	A	66	LYS	1	0.803	0.897	28.674	-10.406	-10.406	0.000	0.000	0.000	0.000
23	A	67	SER	0	-0.001	0.004	25.284	-0.044	-0.044	0.000	0.000	0.000	0.000
24	A	68	SER	0	0.065	0.057	25.724	0.090	0.090	0.000	0.000	0.000	0.000
25	A	69	PHE	0	0.062	0.046	18.939	0.388	0.388	0.000	0.000	0.000	0.000
26	A	70	SER	0	-0.022	-0.056	20.413	0.887	0.887	0.000	0.000	0.000	0.000
27	A	71	SER	0	-0.085	-0.045	20.124	0.493	0.493	0.000	0.000	0.000	0.000
28	A	72	PHE	0	0.051	0.031	21.186	0.392	0.392	0.000	0.000	0.000	0.000
29	A	73	ALA	0	0.061	0.027	17.004	0.471	0.471	0.000	0.000	0.000	0.000
30	A	74	PHE	0	-0.026	-0.006	16.470	0.808	0.808	0.000	0.000	0.000	0.000
31	A	75	LEU	0	0.001	-0.009	16.821	0.603	0.603	0.000	0.000	0.000	0.000
32	A	76	CYS	0	-0.035	0.003	17.378	0.032	0.032	0.000	0.000	0.000	0.000
33	A	77	ILE	0	-0.023	-0.002	11.319	0.398	0.398	0.000	0.000	0.000	0.000
34	A	78	ARG	1	0.937	0.956	13.083	-17.773	-17.773	0.000	0.000	0.000	0.000
35	A	79	ARG	1	0.830	0.910	14.619	-16.902	-16.902	0.000	0.000	0.000	0.000
36	A	80	GLU	-1	-0.747	-0.825	12.855	18.501	18.501	0.000	0.000	0.000	0.000
37	A	81	MET	0	0.009	0.011	7.671	-0.262	-0.262	0.000	0.000	0.000	0.000
38	A	82	ILE	0	0.003	-0.003	11.419	-0.346	-0.346	0.000	0.000	0.000	0.000
39	A	83	SER	0	-0.059	-0.043	14.287	-1.183	-1.183	0.000	0.000	0.000	0.000
40	A	84	ALA	0	0.018	0.015	10.572	-0.945	-0.945	0.000	0.000	0.000	0.000
41	A	85	ILE	0	0.018	0.009	10.264	-0.651	-0.651	0.000	0.000	0.000	0.000
42	A	86	ARG	1	0.941	0.967	12.670	-14.492	-14.492	0.000	0.000	0.000	0.000
43	A	87	LYS	1	0.943	0.983	12.661	-21.849	-21.849	0.000	0.000	0.000	0.000
44	A	88	ALA	0	0.032	0.010	12.264	-0.718	-0.718	0.000	0.000	0.000	0.000
45	A	89	ASN	0	-0.023	-0.008	14.323	-0.046	-0.046	0.000	0.000	0.000	0.000
46	A	90	THR	0	-0.032	-0.018	16.918	-0.663	-0.663	0.000	0.000	0.000	0.000
47	A	91	GLN	0	-0.017	-0.001	15.635	0.401	0.401	0.000	0.000	0.000	0.000
48	A	92	LYS	1	0.877	0.946	13.776	-17.368	-17.368	0.000	0.000	0.000	0.000
49	A	130	GLU	-1	-0.883	-0.957	20.203	14.760	14.760	0.000	0.000	0.000	0.000
50	A	131	GLU	-1	-0.878	-0.944	18.988	15.611	15.611	0.000	0.000	0.000	0.000
51	A	132	ALA	0	-0.042	-0.033	15.420	0.857	0.857	0.000	0.000	0.000	0.000
52	A	133	TYR	0	0.003	-0.011	14.495	2.405	2.405	0.000	0.000	0.000	0.000
53	A	134	LEU	0	0.070	0.048	15.205	1.081	1.081	0.000	0.000	0.000	0.000
54	A	135	LEU	0	0.021	0.004	14.010	0.937	0.937	0.000	0.000	0.000	0.000
55	A	136	LYS	1	0.841	0.937	10.039	-20.578	-20.578	0.000	0.000	0.000	0.000
56	A	137	GLU	-1	-0.926	-0.959	10.821	20.675	20.675	0.000	0.000	0.000	0.000
57	A	138	GLU	-1	-0.816	-0.903	12.878	19.390	19.390	0.000	0.000	0.000	0.000
58	A	139	ILE	0	-0.013	-0.023	7.499	0.956	0.956	0.000	0.000	0.000	0.000
59	A	140	GLU	-1	-0.869	-0.930	7.244	45.323	45.323	0.000	0.000	0.000	0.000
60	A	141	GLU	-1	-0.812	-0.903	9.655	22.023	22.023	0.000	0.000	0.000	0.000
61	A	142	PHE	0	-0.003	0.010	9.981	-0.603	-0.603	0.000	0.000	0.000	0.000
62	A	143	LYS	1	0.770	0.888	4.330	-56.443	-56.311	-0.001	-0.013	-0.118	0.000
63	A	144	LYS	1	0.878	0.934	9.495	-25.452	-25.452	0.000	0.000	0.000	0.000
64	A	145	PHE	0	0.033	0.027	12.285	-1.384	-1.384	0.000	0.000	0.000	0.000
65	A	146	SER	0	-0.010	-0.023	11.665	-0.321	-0.321	0.000	0.000	0.000	0.000
66	A	147	GLU	-1	-0.854	-0.926	10.888	25.261	25.261	0.000	0.000	0.000	0.000
67	A	148	ASN	0	-0.061	-0.035	12.908	-2.098	-2.098	0.000	0.000	0.000	0.000
68	A	149	ASN	0	-0.031	-0.010	16.440	-2.245	-2.245	0.000	0.000	0.000	0.000
69	A	150	PHE	0	-0.069	-0.030	14.429	-0.821	-0.821	0.000	0.000	0.000	0.000
70	A	151	SER	0	0.021	-0.024	17.080	0.161	0.161	0.000	0.000	0.000	0.000
71	A	152	LYS	1	0.939	0.945	16.476	-16.854	-16.854	0.000	0.000	0.000	0.000
72	A	153	PHE	0	0.006	-0.002	16.299	0.857	0.857	0.000	0.000	0.000	0.000
73	A	154	GLU	-1	-0.753	-0.836	17.203	16.474	16.474	0.000	0.000	0.000	0.000
74	A	155	LYS	1	0.849	0.919	12.474	-22.516	-22.516	0.000	0.000	0.000	0.000
75	A	156	GLU	-1	-0.808	-0.877	12.268	19.693	19.693	0.000	0.000	0.000	0.000
76	A	157	VAL	0	-0.021	-0.020	13.545	0.936	0.936	0.000	0.000	0.000	0.000
77	A	158	LEU	0	0.028	0.019	10.708	0.054	0.054	0.000	0.000	0.000	0.000
78	A	159	THR	0	-0.018	-0.013	8.399	2.938	2.938	0.000	0.000	0.000	0.000
79	A	160	TYR	0	0.007	0.004	8.817	3.193	3.193	0.000	0.000	0.000	0.000
80	A	161	LEU	0	0.018	0.014	11.376	-0.359	-0.359	0.000	0.000	0.000	0.000
81	A	162	ILE	0	-0.016	-0.009	7.100	-0.913	-0.913	0.000	0.000	0.000	0.000
82	A	163	ARG	1	0.926	0.949	3.438	-54.364	-53.897	0.002	-0.148	-0.321	0.001
83	A	164	GLY	0	0.034	0.021	8.906	-1.447	-1.447	0.000	0.000	0.000	0.000
84	A	165	TYR	0	-0.038	0.003	10.125	-1.493	-1.493	0.000	0.000	0.000	0.000
85	A	166	SER	0	-0.036	-0.059	14.500	-0.274	-0.274	0.000	0.000	0.000	0.000
86	A	167	TYR	0	0.052	-0.006	18.148	0.131	0.131	0.000	0.000	0.000	0.000
87	A	168	ARG	1	0.959	0.984	19.979	-12.724	-12.724	0.000	0.000	0.000	0.000
88	A	169	GLU	-1	-0.785	-0.843	16.876	16.766	16.766	0.000	0.000	0.000	0.000
89	A	170	ILE	0	0.029	0.010	15.062	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	171	ALA	0	-0.050	-0.026	17.557	-0.044	-0.044	0.000	0.000	0.000	0.000
91	A	172	THR	0	0.004	-0.006	19.966	-0.553	-0.553	0.000	0.000	0.000	0.000
92	A	173	ILE	0	-0.025	-0.010	13.966	-0.294	-0.294	0.000	0.000	0.000	0.000
93	A	174	LEU	0	-0.046	-0.019	15.521	0.077	0.077	0.000	0.000	0.000	0.000
94	A	175	SER	0	-0.003	0.007	18.947	-0.708	-0.708	0.000	0.000	0.000	0.000
95	A	176	LYS	1	0.813	0.920	20.048	-16.158	-16.158	0.000	0.000	0.000	0.000
96	A	177	ASN	0	0.039	0.015	24.048	0.030	0.030	0.000	0.000	0.000	0.000
97	A	178	LEU	0	0.083	0.015	24.378	0.383	0.383	0.000	0.000	0.000	0.000
98	A	179	LYS	1	0.931	0.968	24.684	-10.297	-10.297	0.000	0.000	0.000	0.000
99	A	180	SER	0	0.003	-0.002	24.371	0.061	0.061	0.000	0.000	0.000	0.000
100	A	181	ILE	0	-0.013	0.028	19.285	0.481	0.481	0.000	0.000	0.000	0.000
101	A	182	ASP	-1	-0.802	-0.869	21.373	13.530	13.530	0.000	0.000	0.000	0.000
102	A	183	ASN	0	-0.009	-0.012	23.083	-0.223	-0.223	0.000	0.000	0.000	0.000
103	A	184	THR	0	-0.036	-0.023	19.080	-0.266	-0.266	0.000	0.000	0.000	0.000
104	A	185	ILE	0	0.020	0.003	17.787	0.560	0.560	0.000	0.000	0.000	0.000
105	A	186	GLN	0	0.017	0.009	19.798	0.374	0.374	0.000	0.000	0.000	0.000
106	A	187	ARG	1	0.860	0.932	21.694	-14.738	-14.738	0.000	0.000	0.000	0.000
107	A	188	ILE	0	-0.007	0.006	15.717	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	189	ARG	1	0.742	0.846	18.625	-12.627	-12.627	0.000	0.000	0.000	0.000
109	A	190	LYS	1	0.804	0.905	20.466	-12.308	-12.308	0.000	0.000	0.000	0.000
110	A	191	LYS	1	0.910	0.942	19.974	-15.794	-15.794	0.000	0.000	0.000	0.000
111	A	192	SER	0	0.037	-0.005	17.174	0.545	0.545	0.000	0.000	0.000	0.000
112	A	193	GLU	-1	-0.757	-0.864	19.046	12.712	12.712	0.000	0.000	0.000	0.000
113	A	194	GLU	-1	-0.873	-0.947	22.200	12.433	12.433	0.000	0.000	0.000	0.000
114	A	195	TRP	0	0.053	0.032	14.789	0.114	0.114	0.000	0.000	0.000	0.000
115	A	196	ILE	0	-0.018	-0.006	18.031	-0.106	-0.106	0.000	0.000	0.000	0.000
116	A	197	LYS	1	0.801	0.887	21.140	-12.950	-12.950	0.000	0.000	0.000	0.000
117	A	198	GLU	-1	-0.956	-0.970	23.677	12.258	12.258	0.000	0.000	0.000	0.000
118	A	199	GLU	-1	-0.893	-0.967	19.230	14.919	14.919	0.000	0.000	0.000	0.000
119	A	200	GLU	-1	-0.883	-0.929	21.759	14.019	14.019	0.000	0.000	0.000	0.000
120	A	201	ASN	0	-0.054	-0.030	24.237	-0.994	-0.994	0.000	0.000	0.000	0.000
121	A	202	ILE	0	-0.070	-0.011	23.161	-0.753	-0.753	0.000	0.000	0.000	0.000
122	A	203	LYS	1	0.864	0.917	26.876	-10.473	-10.473	0.000	0.000	0.000	0.000
123	A	204	ARG	1	0.954	0.999	22.382	-13.690	-13.690	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:45:GLU)