FMO DATABASE

FMODB ID: 4JQZN

Calculation Name: 5AN3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5AN3

Chain ID: A

ChEMBL ID:

UniProt ID: Q08446

Base Structure: X-ray

Registration Date: 2023-09-22

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	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	132
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1235481.076595
FMO2-HF: Nuclear repulsion	1182289.139155
FMO2-HF: Total energy	-53191.93744
FMO2-MP2: Total energy	-53349.313427

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:3:VAL)

Summations of interaction energy for fragment #1(A:3:VAL)

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.
-19.727	-14.913	11.88	-6.966	-9.726	-0.06

Interaction energy analysis for fragmet #1(A:3:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.008

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	5	LYS	1	0.955	0.970	3.305	-1.974	-0.551	0.000	-0.584	-0.839	0.002
4	A	6	ASP	-1	-0.770	-0.899	1.986	-15.766	-15.101	8.776	-4.804	-4.636	-0.057
5	A	7	LEU	0	0.010	0.005	2.355	0.821	1.211	1.769	-0.520	-1.639	0.001
6	A	8	LYS	1	0.791	0.896	5.469	0.214	0.214	0.000	0.000	0.000	0.000
7	A	9	THR	0	-0.107	-0.069	7.300	0.164	0.164	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.050	0.030	8.017	0.179	0.179	0.000	0.000	0.000	0.000
9	A	11	TYR	0	0.006	0.006	9.511	0.158	0.158	0.000	0.000	0.000	0.000
10	A	12	LYS	1	0.861	0.912	11.374	0.298	0.298	0.000	0.000	0.000	0.000
11	A	13	ALA	0	0.083	0.053	12.850	0.061	0.061	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.004	0.002	13.766	0.056	0.056	0.000	0.000	0.000	0.000
13	A	15	TYR	0	-0.054	-0.046	13.948	0.054	0.054	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.851	-0.898	16.697	-0.122	-0.122	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.912	-0.975	15.389	-0.396	-0.396	0.000	0.000	0.000	0.000
16	A	18	LYS	1	0.803	0.922	18.681	0.155	0.155	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.807	-0.899	18.027	-0.305	-0.305	0.000	0.000	0.000	0.000
18	A	20	PRO	0	0.000	-0.016	16.696	-0.048	-0.048	0.000	0.000	0.000	0.000
19	A	21	LEU	0	0.044	0.026	16.360	-0.033	-0.033	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.818	0.920	14.243	0.347	0.347	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.002	-0.017	12.461	-0.090	-0.090	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.008	0.007	11.508	-0.088	-0.088	0.000	0.000	0.000	0.000
23	A	25	HIS	0	0.042	0.029	12.133	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	26	LEU	0	-0.001	-0.001	9.006	-0.095	-0.095	0.000	0.000	0.000	0.000
25	A	27	TYR	0	0.013	-0.016	7.022	-0.278	-0.278	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.836	-0.916	7.912	-0.534	-0.534	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.895	-0.936	8.404	-0.925	-0.925	0.000	0.000	0.000	0.000
28	A	30	ILE	0	-0.031	-0.010	2.587	-0.781	-0.150	0.302	-0.164	-0.768	-0.001
29	A	31	LEU	0	-0.071	-0.047	5.227	0.106	0.106	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.844	0.928	7.499	0.834	0.834	0.000	0.000	0.000	0.000
31	A	33	GLY	0	0.012	0.020	5.331	0.150	0.150	0.000	0.000	0.000	0.000
32	A	34	SER	0	-0.054	-0.042	2.925	-1.154	0.007	0.343	-0.565	-0.940	-0.005
33	A	35	PRO	0	0.063	0.033	5.349	0.129	0.154	-0.001	-0.001	-0.022	0.000
34	A	36	THR	0	-0.018	-0.013	7.936	0.025	0.025	0.000	0.000	0.000	0.000
35	A	37	ASN	0	0.062	0.032	2.616	-0.783	-0.264	0.691	-0.328	-0.882	0.000
36	A	38	LEU	0	0.085	0.029	5.796	-0.101	-0.101	0.000	0.000	0.000	0.000
37	A	39	THR	0	-0.020	-0.017	5.631	-0.072	-0.072	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.054	0.020	5.116	-0.130	-0.130	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.004	0.004	7.124	-0.059	-0.059	0.000	0.000	0.000	0.000
40	A	42	ILE	0	-0.025	-0.010	10.393	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	43	PHE	0	-0.008	-0.019	9.489	0.003	0.003	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.928	0.981	10.763	0.353	0.353	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.035	0.021	12.309	0.006	0.006	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.009	0.003	14.733	0.010	0.010	0.000	0.000	0.000	0.000
45	A	47	CYS	0	-0.075	-0.027	13.334	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	48	LEU	0	0.029	0.013	16.266	0.011	0.011	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.810	-0.917	18.532	-0.074	-0.074	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.892	0.950	19.376	0.192	0.192	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.026	-0.015	18.181	0.006	0.006	0.000	0.000	0.000	0.000
50	A	52	TYR	0	0.037	0.021	22.020	0.010	0.010	0.000	0.000	0.000	0.000
51	A	53	PHE	0	-0.040	-0.028	24.447	0.012	0.012	0.000	0.000	0.000	0.000
52	A	54	GLY	0	-0.024	0.001	25.280	0.008	0.008	0.000	0.000	0.000	0.000
53	A	55	PHE	0	-0.039	-0.013	22.663	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	56	SER	0	0.020	0.008	26.859	0.004	0.004	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.878	-0.947	25.926	-0.166	-0.166	0.000	0.000	0.000	0.000
56	A	58	TRP	0	0.016	-0.006	19.283	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	59	HIS	0	-0.077	-0.014	25.140	0.008	0.008	0.000	0.000	0.000	0.000
58	A	60	SER	0	0.004	-0.011	26.705	0.008	0.008	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.888	-0.938	26.290	-0.085	-0.085	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.055	0.035	24.875	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	63	THR	0	-0.072	-0.049	21.141	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	64	MET	0	-0.011	0.002	21.279	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.914	-0.959	22.424	-0.080	-0.080	0.000	0.000	0.000	0.000
64	A	66	ASN	0	0.038	0.018	18.809	0.005	0.005	0.000	0.000	0.000	0.000
65	A	67	ALA	0	-0.046	-0.022	17.690	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	68	LYS	1	0.837	0.902	17.963	0.050	0.050	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.880	-0.943	19.345	-0.090	-0.090	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.069	-0.037	12.616	0.000	0.000	0.000	0.000	0.000	0.000
69	A	71	LEU	0	-0.034	-0.019	14.606	0.023	0.023	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.747	-0.828	16.721	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.892	0.954	11.368	0.177	0.177	0.000	0.000	0.000	0.000
72	A	74	ALA	0	-0.009	-0.007	12.520	0.029	0.029	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.013	0.011	13.470	0.042	0.042	0.000	0.000	0.000	0.000
74	A	76	MET	0	-0.001	0.007	15.185	0.015	0.015	0.000	0.000	0.000	0.000
75	A	77	THR	0	-0.080	-0.051	10.151	0.008	0.008	0.000	0.000	0.000	0.000
76	A	78	ALA	0	-0.039	-0.023	13.479	0.038	0.038	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.918	-0.967	14.223	0.133	0.133	0.000	0.000	0.000	0.000
78	A	80	GLY	0	-0.005	0.003	16.236	0.000	0.000	0.000	0.000	0.000	0.000
79	A	81	ARG	1	0.874	0.914	15.645	-0.177	-0.177	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.064	0.054	17.046	0.004	0.004	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.865	-0.930	12.325	0.458	0.458	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.960	0.976	15.880	-0.167	-0.167	0.000	0.000	0.000	0.000
83	A	85	SER	0	0.014	0.007	15.322	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	86	LYS	1	0.916	0.968	8.644	-0.502	-0.502	0.000	0.000	0.000	0.000
85	A	87	ILE	0	0.005	0.006	14.095	-0.032	-0.032	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.027	0.030	17.152	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	89	LEU	0	-0.012	-0.004	12.027	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	90	VAL	0	0.013	0.001	14.197	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	91	ASN	0	-0.016	-0.020	16.510	-0.035	-0.035	0.000	0.000	0.000	0.000
90	A	92	PHE	0	0.067	0.035	17.868	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.879	0.944	15.010	0.018	0.018	0.000	0.000	0.000	0.000
92	A	94	TYR	0	-0.017	-0.047	18.469	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	95	PHE	0	-0.015	-0.003	21.192	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.042	-0.021	20.318	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	97	HIS	1	0.830	0.926	20.946	0.065	0.065	0.000	0.000	0.000	0.000
96	A	98	PHE	0	0.005	-0.017	22.699	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	99	PHE	0	-0.021	-0.006	25.836	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	100	ASN	0	-0.014	0.007	22.985	0.002	0.002	0.000	0.000	0.000	0.000
99	A	101	ILE	0	-0.029	-0.005	25.713	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.898	0.926	28.416	0.060	0.060	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.817	-0.897	29.976	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	104	TYR	0	-0.032	-0.071	30.113	0.001	0.001	0.000	0.000	0.000	0.000
103	A	105	GLU	-1	-0.835	-0.879	31.709	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	106	LEU	0	0.001	0.001	27.655	0.007	0.007	0.000	0.000	0.000	0.000
105	A	107	ALA	0	-0.006	-0.010	26.826	0.006	0.006	0.000	0.000	0.000	0.000
106	A	108	GLN	0	0.060	0.030	27.254	0.011	0.011	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.008	0.005	29.005	0.007	0.007	0.000	0.000	0.000	0.000
108	A	110	TYR	0	-0.007	-0.021	23.121	0.006	0.006	0.000	0.000	0.000	0.000
109	A	111	PHE	0	-0.002	0.013	24.275	0.011	0.011	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.914	0.964	25.633	-0.042	-0.042	0.000	0.000	0.000	0.000
111	A	113	LYS	1	0.923	0.972	24.188	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	114	ALA	0	0.012	0.003	21.271	0.012	0.012	0.000	0.000	0.000	0.000
113	A	115	LYS	1	0.822	0.900	22.461	-0.036	-0.036	0.000	0.000	0.000	0.000
114	A	116	ASN	0	-0.026	-0.031	25.005	0.003	0.003	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.040	-0.012	20.843	0.006	0.006	0.000	0.000	0.000	0.000
116	A	118	GLY	0	-0.068	-0.032	21.593	0.019	0.019	0.000	0.000	0.000	0.000
117	A	119	TYR	0	-0.091	-0.061	16.088	0.024	0.024	0.000	0.000	0.000	0.000
118	A	120	VAL	0	-0.015	-0.009	19.236	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.797	-0.894	18.818	0.058	0.058	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.915	-0.945	20.607	0.041	0.041	0.000	0.000	0.000	0.000
121	A	123	THR	0	-0.006	-0.017	21.200	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.049	-0.016	22.927	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	125	PRO	0	0.037	0.006	24.953	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	126	LEU	0	0.042	0.022	25.890	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	127	TRP	0	-0.060	-0.040	22.040	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.768	-0.862	27.259	0.037	0.037	0.000	0.000	0.000	0.000
127	A	129	ASP	-1	-0.840	-0.904	29.864	0.010	0.010	0.000	0.000	0.000	0.000
128	A	130	ARG	1	0.891	0.953	25.521	0.027	0.027	0.000	0.000	0.000	0.000
129	A	131	LEU	0	-0.087	-0.056	28.886	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.941	-0.963	31.490	0.012	0.012	0.000	0.000	0.000	0.000
131	A	133	THR	0	-0.098	-0.046	34.542	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.815	0.928	32.213	0.022	0.022	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:VAL)