FMO DATABASE

FMODB ID: 5JJZZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1129496.859734
FMO2-HF: Nuclear repulsion	1078656.947305
FMO2-HF: Total energy	-50839.912428
FMO2-MP2: Total energy	-50990.769147

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.
-112.199	-108.753	1.234	-1.509	-3.17	0.009

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 : -0.963 / q_NPA : -0.991

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	-0.040	-0.018	3.825	-2.012	-0.642	-0.002	-0.547	-0.820	0.001
4	A	48	VAL	0	-0.020	0.003	2.764	-6.531	-5.244	1.234	-0.773	-1.747	0.007
5	A	49	GLN	0	0.093	0.036	4.462	-1.785	-1.485	-0.001	-0.024	-0.275	0.000
6	A	50	GLU	-1	-0.887	-0.952	7.265	27.297	27.297	0.000	0.000	0.000	0.000
7	A	51	GLY	0	0.016	0.010	8.499	-3.000	-3.000	0.000	0.000	0.000	0.000
8	A	52	ILE	0	-0.007	-0.003	7.542	-3.114	-3.114	0.000	0.000	0.000	0.000
9	A	53	LEU	0	0.034	0.034	10.685	-2.672	-2.672	0.000	0.000	0.000	0.000
10	A	54	GLY	0	-0.008	-0.030	12.792	-1.999	-1.999	0.000	0.000	0.000	0.000
11	A	55	LEU	0	-0.009	-0.016	13.525	-1.787	-1.787	0.000	0.000	0.000	0.000
12	A	56	LEU	0	0.052	0.016	13.946	-1.397	-1.397	0.000	0.000	0.000	0.000
13	A	57	LYS	1	0.846	0.921	16.781	-18.194	-18.194	0.000	0.000	0.000	0.000
14	A	58	ALA	0	-0.028	-0.028	18.061	-1.028	-1.028	0.000	0.000	0.000	0.000
15	A	59	ILE	0	-0.043	-0.039	17.665	-0.927	-0.927	0.000	0.000	0.000	0.000
16	A	60	LYS	1	0.858	0.950	19.795	-16.277	-16.277	0.000	0.000	0.000	0.000
17	A	61	PHE	0	-0.038	-0.021	22.173	-0.622	-0.622	0.000	0.000	0.000	0.000
18	A	62	TYR	0	-0.123	-0.065	23.869	-0.336	-0.336	0.000	0.000	0.000	0.000
19	A	63	ASP	-1	-0.773	-0.869	25.522	9.647	9.647	0.000	0.000	0.000	0.000
20	A	64	GLU	-1	-0.730	-0.862	28.977	11.245	11.245	0.000	0.000	0.000	0.000
21	A	65	THR	0	-0.057	-0.043	30.361	-0.152	-0.152	0.000	0.000	0.000	0.000
22	A	66	LYS	1	0.820	0.930	28.969	-9.959	-9.959	0.000	0.000	0.000	0.000
23	A	67	SER	0	0.003	-0.011	26.193	0.053	0.053	0.000	0.000	0.000	0.000
24	A	68	SER	0	0.017	0.049	25.566	0.202	0.202	0.000	0.000	0.000	0.000
25	A	69	PHE	0	0.071	0.031	19.404	0.243	0.243	0.000	0.000	0.000	0.000
26	A	70	SER	0	0.011	-0.002	20.884	0.866	0.866	0.000	0.000	0.000	0.000
27	A	71	SER	0	-0.020	-0.010	20.245	0.541	0.541	0.000	0.000	0.000	0.000
28	A	72	PHE	0	0.010	0.021	21.400	0.287	0.287	0.000	0.000	0.000	0.000
29	A	73	ALA	0	0.056	0.016	17.506	0.425	0.425	0.000	0.000	0.000	0.000
30	A	74	PHE	0	-0.033	-0.011	16.246	0.711	0.711	0.000	0.000	0.000	0.000
31	A	75	LEU	0	0.021	0.001	16.722	0.559	0.559	0.000	0.000	0.000	0.000
32	A	76	CYS	0	-0.066	-0.014	17.777	0.156	0.156	0.000	0.000	0.000	0.000
33	A	77	ILE	0	-0.035	-0.004	11.765	0.384	0.384	0.000	0.000	0.000	0.000
34	A	78	ARG	1	0.941	0.963	12.738	-17.372	-17.372	0.000	0.000	0.000	0.000
35	A	79	ARG	1	0.824	0.919	14.342	-16.343	-16.343	0.000	0.000	0.000	0.000
36	A	80	GLU	-1	-0.781	-0.867	12.880	18.360	18.360	0.000	0.000	0.000	0.000
37	A	81	MET	0	0.008	0.017	7.545	0.092	0.092	0.000	0.000	0.000	0.000
38	A	82	ILE	0	0.008	-0.002	11.166	-0.176	-0.176	0.000	0.000	0.000	0.000
39	A	83	SER	0	-0.025	-0.019	14.058	-0.932	-0.932	0.000	0.000	0.000	0.000
40	A	84	ALA	0	0.021	0.030	10.800	-0.786	-0.786	0.000	0.000	0.000	0.000
41	A	85	ILE	0	0.002	0.006	10.037	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	86	ARG	1	0.979	0.978	12.777	-14.095	-14.095	0.000	0.000	0.000	0.000
43	A	87	LYS	1	0.910	0.961	13.149	-20.386	-20.386	0.000	0.000	0.000	0.000
44	A	88	ALA	0	0.023	0.004	12.784	-0.640	-0.640	0.000	0.000	0.000	0.000
45	A	89	ASN	0	-0.033	-0.016	14.793	0.501	0.501	0.000	0.000	0.000	0.000
46	A	90	THR	0	-0.062	-0.025	17.239	-0.643	-0.643	0.000	0.000	0.000	0.000
47	A	91	GLN	0	0.023	0.015	16.075	0.400	0.400	0.000	0.000	0.000	0.000
48	A	92	LYS	1	0.901	0.965	13.561	-17.813	-17.813	0.000	0.000	0.000	0.000
49	A	130	GLU	-1	-0.898	-0.964	20.728	14.285	14.285	0.000	0.000	0.000	0.000
50	A	131	GLU	-1	-0.912	-0.958	20.301	14.442	14.442	0.000	0.000	0.000	0.000
51	A	132	ALA	0	-0.033	-0.030	15.678	0.650	0.650	0.000	0.000	0.000	0.000
52	A	133	TYR	0	-0.004	-0.011	15.296	2.190	2.190	0.000	0.000	0.000	0.000
53	A	134	LEU	0	0.092	0.051	16.176	0.784	0.784	0.000	0.000	0.000	0.000
54	A	135	LEU	0	0.022	0.017	14.872	0.754	0.754	0.000	0.000	0.000	0.000
55	A	136	LYS	1	0.862	0.939	10.370	-21.680	-21.680	0.000	0.000	0.000	0.000
56	A	137	GLU	-1	-0.931	-0.969	11.643	19.878	19.878	0.000	0.000	0.000	0.000
57	A	138	GLU	-1	-0.806	-0.892	13.895	18.099	18.099	0.000	0.000	0.000	0.000
58	A	139	ILE	0	-0.053	-0.033	8.673	0.810	0.810	0.000	0.000	0.000	0.000
59	A	140	GLU	-1	-0.916	-0.982	7.535	41.247	41.247	0.000	0.000	0.000	0.000
60	A	141	GLU	-1	-0.822	-0.898	10.626	20.461	20.461	0.000	0.000	0.000	0.000
61	A	142	PHE	0	-0.003	-0.001	11.700	-0.231	-0.231	0.000	0.000	0.000	0.000
62	A	143	LYS	1	0.866	0.944	4.446	-55.733	-55.641	-0.001	-0.010	-0.082	0.000
63	A	144	LYS	1	0.851	0.926	10.491	-23.815	-23.815	0.000	0.000	0.000	0.000
64	A	145	PHE	0	0.009	0.018	12.861	-1.183	-1.183	0.000	0.000	0.000	0.000
65	A	146	SER	0	-0.021	-0.022	12.373	-0.421	-0.421	0.000	0.000	0.000	0.000
66	A	147	GLU	-1	-0.946	-0.984	10.919	27.054	27.054	0.000	0.000	0.000	0.000
67	A	148	ASN	0	-0.040	-0.039	13.520	-0.948	-0.948	0.000	0.000	0.000	0.000
68	A	149	ASN	0	-0.049	-0.014	17.002	-2.155	-2.155	0.000	0.000	0.000	0.000
69	A	150	PHE	0	-0.057	-0.010	15.263	-0.709	-0.709	0.000	0.000	0.000	0.000
70	A	151	SER	0	0.008	-0.011	18.238	-0.048	-0.048	0.000	0.000	0.000	0.000
71	A	152	LYS	1	1.024	0.993	17.049	-16.061	-16.061	0.000	0.000	0.000	0.000
72	A	153	PHE	0	-0.003	0.002	16.932	0.715	0.715	0.000	0.000	0.000	0.000
73	A	154	GLU	-1	-0.778	-0.868	17.677	16.038	16.038	0.000	0.000	0.000	0.000
74	A	155	LYS	1	0.967	1.001	13.227	-21.283	-21.283	0.000	0.000	0.000	0.000
75	A	156	GLU	-1	-0.944	-0.966	12.814	20.011	20.011	0.000	0.000	0.000	0.000
76	A	157	VAL	0	-0.011	-0.014	13.557	0.712	0.712	0.000	0.000	0.000	0.000
77	A	158	LEU	0	0.014	0.012	11.105	0.128	0.128	0.000	0.000	0.000	0.000
78	A	159	THR	0	-0.003	0.003	8.199	2.598	2.598	0.000	0.000	0.000	0.000
79	A	160	TYR	0	-0.003	-0.010	9.019	2.476	2.476	0.000	0.000	0.000	0.000
80	A	161	LEU	0	0.012	0.008	11.330	-0.414	-0.414	0.000	0.000	0.000	0.000
81	A	162	ILE	0	-0.011	-0.009	7.117	-0.823	-0.823	0.000	0.000	0.000	0.000
82	A	163	ARG	1	0.935	0.970	3.591	-47.880	-47.483	0.004	-0.155	-0.246	0.001
83	A	164	GLY	0	0.021	0.007	8.662	-1.426	-1.426	0.000	0.000	0.000	0.000
84	A	165	TYR	0	-0.012	0.013	9.695	-0.994	-0.994	0.000	0.000	0.000	0.000
85	A	166	SER	0	-0.017	-0.010	14.158	-0.402	-0.402	0.000	0.000	0.000	0.000
86	A	167	TYR	0	0.092	0.015	17.794	0.148	0.148	0.000	0.000	0.000	0.000
87	A	168	ARG	1	0.940	0.968	19.703	-12.086	-12.086	0.000	0.000	0.000	0.000
88	A	169	GLU	-1	-0.836	-0.920	16.450	16.246	16.246	0.000	0.000	0.000	0.000
89	A	170	ILE	0	0.022	0.012	15.005	0.092	0.092	0.000	0.000	0.000	0.000
90	A	171	ALA	0	-0.054	-0.025	17.462	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	172	THR	0	-0.004	-0.003	19.919	-0.432	-0.432	0.000	0.000	0.000	0.000
92	A	173	ILE	0	-0.018	0.001	13.782	-0.208	-0.208	0.000	0.000	0.000	0.000
93	A	174	LEU	0	-0.016	-0.014	15.562	-0.032	-0.032	0.000	0.000	0.000	0.000
94	A	175	SER	0	-0.011	0.013	18.947	-0.702	-0.702	0.000	0.000	0.000	0.000
95	A	176	LYS	1	0.882	0.957	21.493	-14.011	-14.011	0.000	0.000	0.000	0.000
96	A	177	ASN	0	0.049	0.005	23.683	0.304	0.304	0.000	0.000	0.000	0.000
97	A	178	LEU	0	0.079	0.011	24.356	0.315	0.315	0.000	0.000	0.000	0.000
98	A	179	LYS	1	0.971	0.997	24.839	-9.632	-9.632	0.000	0.000	0.000	0.000
99	A	180	SER	0	0.016	0.011	23.803	0.164	0.164	0.000	0.000	0.000	0.000
100	A	181	ILE	0	-0.006	0.013	19.433	0.313	0.313	0.000	0.000	0.000	0.000
101	A	182	ASP	-1	-0.891	-0.947	21.624	12.933	12.933	0.000	0.000	0.000	0.000
102	A	183	ASN	0	0.039	0.000	23.730	0.088	0.088	0.000	0.000	0.000	0.000
103	A	184	THR	0	-0.053	-0.016	19.088	-0.097	-0.097	0.000	0.000	0.000	0.000
104	A	185	ILE	0	0.030	0.013	18.237	0.474	0.474	0.000	0.000	0.000	0.000
105	A	186	GLN	0	0.000	0.005	20.186	0.059	0.059	0.000	0.000	0.000	0.000
106	A	187	ARG	1	0.851	0.912	22.316	-14.166	-14.166	0.000	0.000	0.000	0.000
107	A	188	ILE	0	-0.006	0.008	15.991	-0.058	-0.058	0.000	0.000	0.000	0.000
108	A	189	ARG	1	0.759	0.862	19.581	-12.067	-12.067	0.000	0.000	0.000	0.000
109	A	190	LYS	1	0.834	0.907	21.313	-12.003	-12.003	0.000	0.000	0.000	0.000
110	A	191	LYS	1	0.939	0.949	21.361	-14.464	-14.464	0.000	0.000	0.000	0.000
111	A	192	SER	0	0.014	-0.005	18.252	0.562	0.562	0.000	0.000	0.000	0.000
112	A	193	GLU	-1	-0.804	-0.886	20.404	12.262	12.262	0.000	0.000	0.000	0.000
113	A	194	GLU	-1	-0.973	-0.989	23.523	12.082	12.082	0.000	0.000	0.000	0.000
114	A	195	TRP	0	0.085	0.048	16.145	0.089	0.089	0.000	0.000	0.000	0.000
115	A	196	ILE	0	0.002	0.000	19.574	-0.095	-0.095	0.000	0.000	0.000	0.000
116	A	197	LYS	1	0.875	0.926	22.182	-12.326	-12.326	0.000	0.000	0.000	0.000
117	A	198	GLU	-1	-0.956	-0.969	24.692	12.031	12.031	0.000	0.000	0.000	0.000
118	A	199	GLU	-1	-0.915	-0.970	20.070	15.074	15.074	0.000	0.000	0.000	0.000
119	A	200	GLU	-1	-0.973	-0.982	23.392	13.278	13.278	0.000	0.000	0.000	0.000
120	A	201	ASN	0	-0.094	-0.062	25.594	-0.888	-0.888	0.000	0.000	0.000	0.000
121	A	202	ILE	0	-0.069	-0.014	23.977	-0.662	-0.662	0.000	0.000	0.000	0.000
122	A	203	LYS	1	0.968	0.978	28.021	-9.844	-9.844	0.000	0.000	0.000	0.000
123	A	204	ARG	1	0.936	0.988	23.597	-13.051	-13.051	0.000	0.000	0.000	0.000

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