FMO DATABASE

FMODB ID: 1NRMZ

Calculation Name: 3AEV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AEV

Chain ID: A

ChEMBL ID:

UniProt ID: O58655

Base Structure: X-ray

Registration Date: 2023-09-24

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	168
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1691960.744166
FMO2-HF: Nuclear repulsion	1624991.09669
FMO2-HF: Total energy	-66969.647475
FMO2-MP2: Total energy	-67170.489909

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:7:GLU)

Summations of interaction energy for fragment #1(A:7: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.
1.7189999999999	-1.0630000000001	19.544	-9.799	-6.964	0.099

Interaction energy analysis for fragmet #1(A:7:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.842 / q_NPA : -0.918

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	9	PRO	0	0.011	0.038	3.843	-2.352	-0.220	-0.023	-1.145	-0.963	0.002
4	A	10	GLU	-1	-0.896	-0.959	6.224	25.938	25.938	0.000	0.000	0.000	0.000
5	A	11	GLU	-1	-0.909	-0.981	9.065	19.548	19.548	0.000	0.000	0.000	0.000
6	A	12	GLY	0	-0.078	-0.048	12.653	-0.790	-0.790	0.000	0.000	0.000	0.000
7	A	13	GLU	-1	-0.751	-0.838	7.805	24.431	24.431	0.000	0.000	0.000	0.000
8	A	14	PHE	0	-0.047	-0.049	12.072	-0.523	-0.523	0.000	0.000	0.000	0.000
9	A	15	VAL	0	0.053	0.031	9.347	0.376	0.376	0.000	0.000	0.000	0.000
10	A	16	VAL	0	-0.035	-0.022	12.139	-1.517	-1.517	0.000	0.000	0.000	0.000
11	A	17	ALA	0	-0.010	0.002	12.713	1.281	1.281	0.000	0.000	0.000	0.000
12	A	18	THR	0	-0.032	-0.043	14.683	-1.790	-1.790	0.000	0.000	0.000	0.000
13	A	19	VAL	0	-0.012	-0.002	16.569	0.850	0.850	0.000	0.000	0.000	0.000
14	A	20	LYS	1	0.876	0.934	15.284	-19.388	-19.388	0.000	0.000	0.000	0.000
15	A	21	ARG	1	0.815	0.895	15.375	-19.430	-19.430	0.000	0.000	0.000	0.000
16	A	22	ILE	0	-0.012	0.001	20.935	0.377	0.377	0.000	0.000	0.000	0.000
17	A	23	HIS	0	-0.002	0.004	20.746	-0.867	-0.867	0.000	0.000	0.000	0.000
18	A	24	ASN	0	0.011	-0.009	25.411	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	25	TYR	0	0.001	-0.016	26.144	-0.252	-0.252	0.000	0.000	0.000	0.000
20	A	26	GLY	0	0.030	0.006	22.508	0.290	0.290	0.000	0.000	0.000	0.000
21	A	27	ALA	0	-0.025	0.002	20.653	-0.477	-0.477	0.000	0.000	0.000	0.000
22	A	28	PHE	0	-0.001	0.000	15.204	0.223	0.223	0.000	0.000	0.000	0.000
23	A	29	LEU	0	-0.015	-0.015	15.067	-1.227	-1.227	0.000	0.000	0.000	0.000
24	A	30	GLU	-1	-0.806	-0.895	11.207	23.591	23.591	0.000	0.000	0.000	0.000
25	A	31	LEU	0	0.014	0.002	7.811	-2.146	-2.146	0.000	0.000	0.000	0.000
26	A	32	ASP	-1	-0.782	-0.870	9.849	18.720	18.720	0.000	0.000	0.000	0.000
27	A	33	GLU	-1	-0.789	-0.880	8.273	20.085	20.085	0.000	0.000	0.000	0.000
28	A	34	TYR	0	-0.031	-0.039	2.940	1.432	2.076	0.060	-0.137	-0.568	0.000
29	A	35	PRO	0	0.027	0.016	5.489	0.804	0.804	0.000	0.000	0.000	0.000
30	A	36	GLY	0	0.007	0.010	6.669	3.978	3.978	0.000	0.000	0.000	0.000
31	A	37	LYS	1	0.846	0.918	1.670	-114.669	-120.227	19.507	-8.517	-5.433	0.097
32	A	38	GLU	-1	-0.869	-0.925	7.372	17.856	17.856	0.000	0.000	0.000	0.000
33	A	39	ALA	0	0.004	0.006	10.364	1.444	1.444	0.000	0.000	0.000	0.000
34	A	40	PHE	0	-0.025	-0.011	12.627	-2.036	-2.036	0.000	0.000	0.000	0.000
35	A	41	MET	0	-0.011	-0.002	16.144	-0.243	-0.243	0.000	0.000	0.000	0.000
36	A	42	HIS	0	0.089	0.067	19.042	-0.773	-0.773	0.000	0.000	0.000	0.000
37	A	43	ILE	0	0.029	0.003	22.109	-0.156	-0.156	0.000	0.000	0.000	0.000
38	A	44	SER	0	-0.055	-0.037	25.210	-0.339	-0.339	0.000	0.000	0.000	0.000
39	A	45	GLU	-1	-0.745	-0.813	21.438	13.329	13.329	0.000	0.000	0.000	0.000
40	A	46	VAL	0	0.014	0.029	22.827	0.279	0.279	0.000	0.000	0.000	0.000
41	A	47	ALA	0	0.015	-0.008	24.786	-0.136	-0.136	0.000	0.000	0.000	0.000
42	A	48	SER	0	0.000	-0.008	27.488	0.155	0.155	0.000	0.000	0.000	0.000
43	A	49	THR	0	0.001	0.020	29.450	-0.234	-0.234	0.000	0.000	0.000	0.000
44	A	50	TRP	0	-0.017	-0.007	31.088	0.257	0.257	0.000	0.000	0.000	0.000
45	A	51	VAL	0	0.034	0.023	28.579	-0.197	-0.197	0.000	0.000	0.000	0.000
46	A	52	ARG	1	0.911	0.958	31.624	-8.606	-8.606	0.000	0.000	0.000	0.000
47	A	53	ASN	0	0.030	-0.022	31.396	0.346	0.346	0.000	0.000	0.000	0.000
48	A	54	ILE	0	0.068	0.048	24.796	-0.035	-0.035	0.000	0.000	0.000	0.000
49	A	55	ARG	1	0.823	0.876	26.606	-11.318	-11.318	0.000	0.000	0.000	0.000
50	A	56	ASP	-1	-0.906	-0.929	29.320	9.316	9.316	0.000	0.000	0.000	0.000
51	A	57	TYR	0	-0.074	-0.052	27.076	-0.155	-0.155	0.000	0.000	0.000	0.000
52	A	58	LEU	0	-0.039	-0.013	22.099	0.373	0.373	0.000	0.000	0.000	0.000
53	A	59	LYS	1	1.002	0.999	25.001	-10.875	-10.875	0.000	0.000	0.000	0.000
54	A	60	GLU	-1	-0.764	-0.856	22.752	12.450	12.450	0.000	0.000	0.000	0.000
55	A	61	GLY	0	-0.023	-0.013	21.364	-0.517	-0.517	0.000	0.000	0.000	0.000
56	A	62	GLN	0	-0.072	-0.026	21.518	-0.129	-0.129	0.000	0.000	0.000	0.000
57	A	63	LYS	1	0.830	0.890	16.608	-15.495	-15.495	0.000	0.000	0.000	0.000
58	A	64	VAL	0	-0.070	-0.034	17.753	-0.913	-0.913	0.000	0.000	0.000	0.000
59	A	65	VAL	0	0.015	0.017	16.448	0.554	0.554	0.000	0.000	0.000	0.000
60	A	66	ALA	0	-0.017	-0.013	15.666	-0.792	-0.792	0.000	0.000	0.000	0.000
61	A	67	LYS	1	0.903	0.964	14.940	-14.514	-14.514	0.000	0.000	0.000	0.000
62	A	68	VAL	0	0.068	0.040	10.156	-0.251	-0.251	0.000	0.000	0.000	0.000
63	A	69	ILE	0	-0.128	-0.074	13.503	-0.904	-0.904	0.000	0.000	0.000	0.000
64	A	70	ARG	1	0.824	0.881	14.476	-21.840	-21.840	0.000	0.000	0.000	0.000
65	A	71	VAL	0	0.020	0.022	7.975	0.897	0.897	0.000	0.000	0.000	0.000
66	A	72	ASP	-1	-0.878	-0.947	10.508	27.188	27.188	0.000	0.000	0.000	0.000
67	A	73	PRO	0	0.057	0.016	5.446	1.298	1.298	0.000	0.000	0.000	0.000
68	A	74	ARG	1	0.926	0.968	6.130	-23.645	-23.645	0.000	0.000	0.000	0.000
69	A	75	LYS	1	0.862	0.925	8.389	-23.100	-23.100	0.000	0.000	0.000	0.000
70	A	76	GLY	0	0.049	0.044	6.727	0.130	0.130	0.000	0.000	0.000	0.000
71	A	77	HIS	0	-0.097	-0.032	7.391	-2.423	-2.423	0.000	0.000	0.000	0.000
72	A	78	ILE	0	0.069	0.029	6.990	0.804	0.804	0.000	0.000	0.000	0.000
73	A	79	ASP	-1	-0.836	-0.875	11.451	18.505	18.505	0.000	0.000	0.000	0.000
74	A	80	LEU	0	0.043	0.013	12.469	0.040	0.040	0.000	0.000	0.000	0.000
75	A	81	SER	0	-0.094	-0.084	16.143	-1.052	-1.052	0.000	0.000	0.000	0.000
76	A	82	LEU	0	0.028	0.018	18.815	0.223	0.223	0.000	0.000	0.000	0.000
77	A	83	ARG	1	0.815	0.885	21.094	-12.525	-12.525	0.000	0.000	0.000	0.000
78	A	84	ARG	1	0.820	0.879	20.204	-14.625	-14.625	0.000	0.000	0.000	0.000
79	A	85	VAL	0	-0.015	0.026	18.747	-0.040	-0.040	0.000	0.000	0.000	0.000
80	A	86	THR	0	-0.008	-0.002	21.409	-0.517	-0.517	0.000	0.000	0.000	0.000
81	A	87	GLN	0	0.060	0.003	23.253	0.534	0.534	0.000	0.000	0.000	0.000
82	A	88	GLN	0	-0.008	0.000	22.417	0.447	0.447	0.000	0.000	0.000	0.000
83	A	89	GLN	0	0.090	0.043	19.597	0.277	0.277	0.000	0.000	0.000	0.000
84	A	90	ARG	1	0.978	0.991	19.521	-11.645	-11.645	0.000	0.000	0.000	0.000
85	A	91	LYS	1	0.906	0.962	20.484	-9.891	-9.891	0.000	0.000	0.000	0.000
86	A	92	ALA	0	0.027	0.016	19.664	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	93	LYS	1	0.866	0.918	11.137	-18.815	-18.815	0.000	0.000	0.000	0.000
88	A	94	LEU	0	-0.033	-0.015	16.678	0.248	0.248	0.000	0.000	0.000	0.000
89	A	95	GLN	0	-0.055	-0.045	19.132	-0.330	-0.330	0.000	0.000	0.000	0.000
90	A	96	GLU	-1	-0.800	-0.885	12.746	16.787	16.787	0.000	0.000	0.000	0.000
91	A	97	PHE	0	0.019	0.009	12.981	-0.100	-0.100	0.000	0.000	0.000	0.000
92	A	98	LYS	1	0.921	0.938	15.682	-11.512	-11.512	0.000	0.000	0.000	0.000
93	A	99	ARG	1	0.673	0.783	17.593	-12.969	-12.969	0.000	0.000	0.000	0.000
94	A	100	ALA	0	0.081	0.042	12.945	-0.115	-0.115	0.000	0.000	0.000	0.000
95	A	101	GLN	0	-0.022	-0.014	15.044	-0.437	-0.437	0.000	0.000	0.000	0.000
96	A	102	LYS	1	0.920	0.978	17.198	-11.324	-11.324	0.000	0.000	0.000	0.000
97	A	103	ALA	0	0.055	0.041	15.735	-0.244	-0.244	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.801	-0.886	14.014	16.640	16.640	0.000	0.000	0.000	0.000
99	A	105	ASN	0	-0.073	-0.055	16.437	-0.337	-0.337	0.000	0.000	0.000	0.000
100	A	106	LEU	0	-0.008	0.001	20.061	-0.381	-0.381	0.000	0.000	0.000	0.000
101	A	107	LEU	0	0.004	0.006	15.116	-0.333	-0.333	0.000	0.000	0.000	0.000
102	A	108	ARG	1	0.792	0.876	15.274	-15.788	-15.788	0.000	0.000	0.000	0.000
103	A	109	LEU	0	0.045	0.041	20.312	-0.322	-0.322	0.000	0.000	0.000	0.000
104	A	110	ALA	0	-0.004	-0.016	21.578	-0.359	-0.359	0.000	0.000	0.000	0.000
105	A	111	ALA	0	-0.006	-0.013	20.006	-0.220	-0.220	0.000	0.000	0.000	0.000
106	A	112	GLU	-1	-0.971	-0.977	22.137	11.146	11.146	0.000	0.000	0.000	0.000
107	A	113	LYS	1	0.778	0.857	25.138	-9.775	-9.775	0.000	0.000	0.000	0.000
108	A	114	LEU	0	-0.041	-0.005	23.088	-0.385	-0.385	0.000	0.000	0.000	0.000
109	A	115	GLY	0	-0.039	-0.005	25.972	-0.082	-0.082	0.000	0.000	0.000	0.000
110	A	116	LYS	1	0.764	0.878	20.597	-12.665	-12.665	0.000	0.000	0.000	0.000
111	A	117	ASP	-1	-0.853	-0.935	18.192	15.279	15.279	0.000	0.000	0.000	0.000
112	A	118	PHE	0	0.031	-0.022	13.354	0.265	0.265	0.000	0.000	0.000	0.000
113	A	119	GLU	-1	-0.855	-0.896	12.948	20.451	20.451	0.000	0.000	0.000	0.000
114	A	120	ALA	0	0.003	-0.005	13.968	0.861	0.861	0.000	0.000	0.000	0.000
115	A	121	ALA	0	0.031	0.022	15.756	0.104	0.104	0.000	0.000	0.000	0.000
116	A	122	TRP	0	-0.026	-0.012	7.507	-0.519	-0.519	0.000	0.000	0.000	0.000
117	A	123	ARG	1	0.838	0.898	11.399	-18.405	-18.405	0.000	0.000	0.000	0.000
118	A	124	GLU	-1	-0.864	-0.905	12.443	14.206	14.206	0.000	0.000	0.000	0.000
119	A	125	VAL	0	0.000	-0.007	14.732	-0.610	-0.610	0.000	0.000	0.000	0.000
120	A	126	TRP	0	-0.063	-0.040	8.831	-1.229	-1.229	0.000	0.000	0.000	0.000
121	A	127	VAL	0	-0.016	-0.011	7.414	0.255	0.255	0.000	0.000	0.000	0.000
122	A	128	PRO	0	0.043	0.033	9.663	0.242	0.242	0.000	0.000	0.000	0.000
123	A	129	LEU	0	-0.012	-0.003	12.297	-0.635	-0.635	0.000	0.000	0.000	0.000
124	A	130	GLU	-1	-0.916	-0.960	7.526	21.630	21.630	0.000	0.000	0.000	0.000
125	A	131	GLU	-1	-1.004	-1.006	8.256	23.594	23.594	0.000	0.000	0.000	0.000
126	A	132	GLU	-1	-0.934	-0.958	10.592	14.339	14.339	0.000	0.000	0.000	0.000
127	A	133	TRP	0	-0.067	-0.056	14.146	-0.526	-0.526	0.000	0.000	0.000	0.000
128	A	134	GLY	0	-0.057	-0.009	11.540	-0.527	-0.527	0.000	0.000	0.000	0.000
129	A	135	GLU	-1	-0.813	-0.887	11.349	14.673	14.673	0.000	0.000	0.000	0.000
130	A	136	VAL	0	0.075	0.032	11.838	-0.848	-0.848	0.000	0.000	0.000	0.000
131	A	137	TYR	0	-0.084	-0.051	14.509	-0.860	-0.860	0.000	0.000	0.000	0.000
132	A	138	ALA	0	0.029	0.023	16.792	-0.633	-0.633	0.000	0.000	0.000	0.000
133	A	139	ALA	0	0.059	0.049	16.829	-0.557	-0.557	0.000	0.000	0.000	0.000
134	A	140	PHE	0	-0.046	-0.034	18.020	-0.538	-0.538	0.000	0.000	0.000	0.000
135	A	141	GLU	-1	-0.783	-0.872	20.810	11.086	11.086	0.000	0.000	0.000	0.000
136	A	142	ASP	-1	-0.788	-0.881	21.847	10.752	10.752	0.000	0.000	0.000	0.000
137	A	143	ALA	0	-0.053	-0.021	22.955	-0.403	-0.403	0.000	0.000	0.000	0.000
138	A	144	ALA	0	-0.031	-0.014	24.732	-0.381	-0.381	0.000	0.000	0.000	0.000
139	A	145	LYS	1	0.698	0.834	25.604	-10.414	-10.414	0.000	0.000	0.000	0.000
140	A	146	ASP	-1	-0.867	-0.927	27.332	9.227	9.227	0.000	0.000	0.000	0.000
141	A	147	GLY	0	0.004	0.017	28.257	-0.180	-0.180	0.000	0.000	0.000	0.000
142	A	148	ILE	0	0.023	-0.011	23.907	0.262	0.262	0.000	0.000	0.000	0.000
143	A	149	GLU	-1	-0.883	-0.944	24.950	9.804	9.804	0.000	0.000	0.000	0.000
144	A	150	VAL	0	-0.008	0.017	22.697	0.163	0.163	0.000	0.000	0.000	0.000
145	A	151	LEU	0	0.002	-0.009	19.544	0.430	0.430	0.000	0.000	0.000	0.000
146	A	152	LYS	1	0.843	0.920	21.135	-9.360	-9.360	0.000	0.000	0.000	0.000
147	A	153	GLY	0	-0.031	-0.013	21.966	-0.028	-0.028	0.000	0.000	0.000	0.000
148	A	154	HIS	0	-0.011	0.008	16.963	0.726	0.726	0.000	0.000	0.000	0.000
149	A	155	VAL	0	-0.016	0.000	16.806	0.717	0.717	0.000	0.000	0.000	0.000
150	A	156	PRO	0	-0.025	-0.012	18.364	-0.603	-0.603	0.000	0.000	0.000	0.000
151	A	157	ASP	-1	-0.847	-0.945	21.592	10.531	10.531	0.000	0.000	0.000	0.000
152	A	158	GLU	-1	-0.929	-0.957	23.530	11.498	11.498	0.000	0.000	0.000	0.000
153	A	159	TRP	0	0.038	-0.019	19.106	-0.272	-0.272	0.000	0.000	0.000	0.000
154	A	160	LEU	0	-0.024	0.002	23.186	-0.142	-0.142	0.000	0.000	0.000	0.000
155	A	161	PRO	0	-0.011	-0.011	25.401	-0.181	-0.181	0.000	0.000	0.000	0.000
156	A	162	VAL	0	0.012	0.016	24.517	-0.196	-0.196	0.000	0.000	0.000	0.000
157	A	163	LEU	0	0.034	0.006	20.127	-0.038	-0.038	0.000	0.000	0.000	0.000
158	A	164	LYS	1	0.830	0.898	24.352	-8.870	-8.870	0.000	0.000	0.000	0.000
159	A	165	GLU	-1	-0.873	-0.903	27.383	9.089	9.089	0.000	0.000	0.000	0.000
160	A	166	ILE	0	0.012	0.009	23.748	-0.155	-0.155	0.000	0.000	0.000	0.000
161	A	167	VAL	0	0.004	-0.013	22.792	-0.039	-0.039	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.827	-0.891	25.542	8.706	8.706	0.000	0.000	0.000	0.000
163	A	169	ASN	0	-0.118	-0.057	28.861	-0.445	-0.445	0.000	0.000	0.000	0.000
164	A	170	TYR	0	-0.070	-0.036	25.975	-0.145	-0.145	0.000	0.000	0.000	0.000
165	A	171	VAL	0	-0.092	-0.027	23.118	0.203	0.203	0.000	0.000	0.000	0.000
166	A	172	GLU	-1	-0.962	-0.975	25.932	8.851	8.851	0.000	0.000	0.000	0.000
167	A	173	VAL	0	0.016	0.017	26.672	0.287	0.287	0.000	0.000	0.000	0.000
168	A	174	PRO	0	-0.048	-0.020	24.939	-0.345	-0.345	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLU)