FMO DATABASE

FMODB ID: 5229Z

Calculation Name: 4AN6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AN6

Chain ID: A

ChEMBL ID:

UniProt ID: F4ZZG4

Base Structure: X-ray

Registration Date: 2023-06-21

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	173
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1842038.625213
FMO2-HF: Nuclear repulsion	1774350.645209
FMO2-HF: Total energy	-67687.980004
FMO2-MP2: Total energy	-67887.085051

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:2:TYR)

Summations of interaction energy for fragment #1(A:2:TYR)

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.
-9.547	-2.825	4.318	-4.06	-6.98	-0.015

Interaction energy analysis for fragmet #1(A:2:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.009

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	4	VAL	0	-0.020	0.001	2.957	-3.354	-1.002	0.227	-1.200	-1.380	-0.004
4	A	5	HIS	0	-0.052	-0.038	4.656	0.107	0.237	-0.001	-0.003	-0.125	0.000
5	A	6	ASP	-1	-0.758	-0.897	7.596	-0.132	-0.132	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.036	-0.057	10.961	0.002	0.002	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.851	-0.878	13.344	-0.049	-0.049	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.035	0.023	10.440	0.030	0.030	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.837	0.919	10.409	0.037	0.037	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.018	-0.005	8.605	-0.073	-0.073	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.003	0.001	8.997	0.088	0.088	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.002	-0.005	10.932	0.031	0.031	0.000	0.000	0.000	0.000
13	A	14	ASN	0	-0.052	-0.027	12.974	-0.085	-0.085	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.020	-0.010	14.575	0.012	0.012	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.002	0.000	17.526	0.008	0.008	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.045	0.029	17.799	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	18	GLN	0	-0.052	-0.023	19.282	0.003	0.003	0.000	0.000	0.000	0.000
18	A	19	TYR	0	0.059	0.015	13.588	0.001	0.001	0.000	0.000	0.000	0.000
19	A	20	TYR	0	0.040	0.033	17.428	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	21	ILE	0	-0.022	-0.008	14.805	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.013	0.002	15.973	0.020	0.020	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.037	0.015	16.026	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.050	-0.022	13.753	0.010	0.010	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.833	0.896	15.702	0.165	0.165	0.000	0.000	0.000	0.000
25	A	26	GLN	0	0.026	0.019	18.942	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.033	0.008	22.536	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.928	0.958	24.504	0.082	0.082	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.009	0.002	25.604	0.004	0.004	0.000	0.000	0.000	0.000
29	A	30	GLY	0	-0.005	0.015	23.552	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.000	-0.012	20.568	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.043	-0.010	18.016	0.003	0.003	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.026	0.000	21.607	0.006	0.006	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.051	-0.008	24.648	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.067	-0.051	27.435	0.002	0.002	0.000	0.000	0.000	0.000
35	A	36	ASN	0	-0.050	-0.043	30.156	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.833	-0.920	30.645	-0.086	-0.086	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.899	-0.956	32.888	-0.063	-0.063	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.739	-0.825	31.465	-0.075	-0.075	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.027	0.025	34.516	0.003	0.003	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.046	-0.026	38.048	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	42	CYS	0	-0.079	-0.032	34.131	0.004	0.004	0.000	0.000	0.000	0.000
42	A	43	PRO	0	0.001	0.008	31.080	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.004	-0.004	29.436	0.000	0.000	0.000	0.000	0.000	0.000
44	A	45	THR	0	0.002	-0.015	26.909	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.034	-0.010	20.752	0.003	0.003	0.000	0.000	0.000	0.000
46	A	47	SER	0	0.020	-0.018	24.126	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.050	-0.021	21.930	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	49	THR	0	0.019	0.002	24.192	0.003	0.003	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.016	0.011	26.831	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	51	ILE	0	-0.032	-0.032	27.485	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.867	-0.937	29.000	-0.055	-0.055	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.016	0.016	29.832	0.004	0.004	0.000	0.000	0.000	0.000
53	A	54	PRO	0	-0.001	0.020	24.941	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.017	-0.016	23.218	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.050	0.030	23.603	0.005	0.005	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.052	-0.027	23.512	0.008	0.008	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.008	0.009	20.761	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.005	0.013	16.649	0.008	0.008	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.862	0.933	17.705	0.040	0.040	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.042	0.022	13.487	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.043	0.000	15.546	0.021	0.021	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.023	-0.030	13.096	0.007	0.007	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.923	0.955	15.054	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.031	0.026	12.447	0.018	0.018	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.895	0.941	14.373	-0.219	-0.219	0.000	0.000	0.000	0.000
66	A	67	ILE	0	0.020	0.008	9.899	0.051	0.051	0.000	0.000	0.000	0.000
67	A	68	SER	0	0.048	0.010	13.799	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	69	HIS	0	0.016	0.029	10.087	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	70	ILE	0	0.010	0.009	7.963	0.131	0.131	0.000	0.000	0.000	0.000
70	A	71	THR	0	0.030	0.012	3.956	-0.782	-0.463	0.000	-0.083	-0.236	0.000
71	A	72	THR	0	-0.024	-0.025	2.047	-3.421	-1.526	3.986	-2.287	-3.595	-0.015
72	A	73	ALA	0	-0.014	0.004	4.380	-0.115	0.097	-0.001	-0.016	-0.194	0.000
73	A	74	LEU	0	-0.053	-0.011	5.890	0.065	0.065	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.023	-0.004	8.933	-0.174	-0.174	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.017	-0.001	10.314	0.072	0.072	0.000	0.000	0.000	0.000
76	A	77	ASN	0	0.001	-0.015	14.169	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.011	0.002	14.256	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.793	-0.881	17.931	-0.042	-0.042	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.002	0.004	20.948	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.057	-0.044	21.751	0.011	0.011	0.000	0.000	0.000	0.000
81	A	82	ILE	0	0.000	0.004	24.407	0.008	0.008	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.022	0.006	26.715	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.026	0.018	29.182	0.005	0.005	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.015	-0.013	32.892	0.000	0.000	0.000	0.000	0.000	0.000
85	A	87	ALA	0	0.015	0.013	30.189	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	88	PRO	0	0.012	0.023	28.959	0.004	0.004	0.000	0.000	0.000	0.000
87	A	89	LYS	1	0.874	0.948	29.372	0.021	0.021	0.000	0.000	0.000	0.000
88	A	90	PRO	0	0.004	-0.007	24.965	0.005	0.005	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.075	0.051	25.865	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.783	0.863	21.645	0.040	0.040	0.000	0.000	0.000	0.000
91	A	93	TRP	0	-0.009	-0.011	17.015	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	94	ARG	1	0.797	0.885	21.867	0.080	0.080	0.000	0.000	0.000	0.000
93	A	95	ILE	0	0.039	0.021	22.021	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	96	PHE	0	0.016	-0.002	24.752	0.007	0.007	0.000	0.000	0.000	0.000
95	A	97	ASN	0	0.042	-0.001	27.221	0.003	0.003	0.000	0.000	0.000	0.000
96	A	98	GLU	-1	-0.874	-0.913	28.295	-0.082	-0.082	0.000	0.000	0.000	0.000
97	A	99	GLN	0	-0.095	-0.063	27.487	0.003	0.003	0.000	0.000	0.000	0.000
98	A	100	SER	0	0.050	0.025	28.564	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	101	SER	0	-0.057	-0.050	27.340	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.846	-0.904	24.184	-0.202	-0.202	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.834	0.928	19.546	0.224	0.224	0.000	0.000	0.000	0.000
102	A	104	GLY	0	0.024	0.022	23.621	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	105	TYR	0	-0.035	-0.042	24.425	0.012	0.012	0.000	0.000	0.000	0.000
104	A	106	THR	0	-0.017	0.004	25.000	0.014	0.014	0.000	0.000	0.000	0.000
105	A	107	PRO	0	-0.003	-0.002	24.366	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	108	VAL	0	-0.041	-0.021	20.192	0.001	0.001	0.000	0.000	0.000	0.000
107	A	109	LYS	1	0.815	0.901	23.611	0.090	0.090	0.000	0.000	0.000	0.000
108	A	110	ILE	0	-0.044	-0.025	24.338	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	111	SER	0	-0.026	-0.049	26.411	0.005	0.005	0.000	0.000	0.000	0.000
110	A	112	ASP	-1	-0.810	-0.902	27.235	-0.042	-0.042	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.879	-0.905	26.574	-0.056	-0.056	0.000	0.000	0.000	0.000
112	A	114	PHE	0	0.007	0.006	25.054	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	115	SER	0	0.006	-0.005	24.280	0.006	0.006	0.000	0.000	0.000	0.000
114	A	116	SER	0	0.019	0.001	21.106	0.003	0.003	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.030	-0.005	19.785	0.005	0.005	0.000	0.000	0.000	0.000
116	A	118	ALA	0	-0.012	0.002	16.047	0.003	0.003	0.000	0.000	0.000	0.000
117	A	119	PRO	0	0.033	0.028	15.619	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	120	PHE	0	0.035	0.021	14.406	-0.041	-0.041	0.000	0.000	0.000	0.000
119	A	121	GLN	0	0.007	-0.002	9.443	-0.098	-0.098	0.000	0.000	0.000	0.000
120	A	122	ILE	0	0.027	0.028	6.441	0.002	0.002	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.832	0.896	5.748	0.685	0.685	0.000	0.000	0.000	0.000
122	A	124	LYS	1	0.866	0.924	3.608	-2.402	-0.751	0.108	-0.464	-1.295	0.004
123	A	125	PHE	0	-0.016	-0.015	5.688	-0.328	-0.328	0.000	0.000	0.000	0.000
124	A	126	GLU	-1	-0.749	-0.851	8.932	-0.067	-0.067	0.000	0.000	0.000	0.000
125	A	127	GLU	-1	-0.859	-0.919	7.924	0.313	0.313	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.812	-0.887	8.508	-0.041	-0.041	0.000	0.000	0.000	0.000
127	A	129	TYR	0	0.004	-0.014	4.336	-0.079	0.084	-0.001	-0.007	-0.155	0.000
128	A	130	LYS	1	0.840	0.910	8.570	0.707	0.707	0.000	0.000	0.000	0.000
129	A	131	LEU	0	0.008	0.006	9.678	-0.108	-0.108	0.000	0.000	0.000	0.000
130	A	132	VAL	0	0.007	0.003	11.262	0.000	0.000	0.000	0.000	0.000	0.000
131	A	133	TYR	0	0.035	0.007	13.689	0.022	0.022	0.000	0.000	0.000	0.000
132	A	134	CYS	0	-0.115	-0.050	13.604	0.021	0.021	0.000	0.000	0.000	0.000
133	A	135	SER	0	0.007	0.000	16.457	0.026	0.026	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.839	0.905	20.042	0.080	0.080	0.000	0.000	0.000	0.000
135	A	137	SER	0	0.061	0.053	22.736	0.001	0.001	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.829	-0.919	26.013	-0.086	-0.086	0.000	0.000	0.000	0.000
137	A	139	SER	0	0.008	0.014	27.113	0.005	0.005	0.000	0.000	0.000	0.000
138	A	140	GLY	0	-0.030	-0.012	26.779	0.004	0.004	0.000	0.000	0.000	0.000
139	A	141	GLU	-1	-0.902	-0.945	22.303	-0.187	-0.187	0.000	0.000	0.000	0.000
140	A	142	ARG	1	0.898	0.941	17.981	0.124	0.124	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.910	0.945	18.414	0.208	0.208	0.000	0.000	0.000	0.000
142	A	145	VAL	0	0.056	0.041	15.263	-0.041	-0.041	0.000	0.000	0.000	0.000
143	A	146	ASP	-1	-0.726	-0.853	13.503	-0.539	-0.539	0.000	0.000	0.000	0.000
144	A	147	LEU	0	-0.020	0.000	15.291	0.046	0.046	0.000	0.000	0.000	0.000
145	A	148	GLY	0	0.051	0.018	16.419	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	149	ILE	0	-0.041	-0.003	19.180	0.012	0.012	0.000	0.000	0.000	0.000
147	A	150	LYS	1	0.870	0.933	22.230	0.106	0.106	0.000	0.000	0.000	0.000
148	A	151	ILE	0	-0.009	-0.021	25.834	0.005	0.005	0.000	0.000	0.000	0.000
149	A	152	ASP	-1	-0.795	-0.891	28.740	-0.096	-0.096	0.000	0.000	0.000	0.000
150	A	153	ASP	-1	-0.799	-0.890	32.079	-0.062	-0.062	0.000	0.000	0.000	0.000
151	A	154	GLU	-1	-0.691	-0.796	30.356	-0.071	-0.071	0.000	0.000	0.000	0.000
152	A	155	LYS	1	0.773	0.885	32.415	0.064	0.064	0.000	0.000	0.000	0.000
153	A	156	ASN	0	-0.072	-0.050	28.415	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	157	ARG	1	0.823	0.903	23.275	0.118	0.118	0.000	0.000	0.000	0.000
155	A	158	ARG	1	0.898	0.947	24.647	0.085	0.085	0.000	0.000	0.000	0.000
156	A	159	LEU	0	-0.004	0.000	17.915	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	160	VAL	0	-0.013	-0.011	21.548	0.011	0.011	0.000	0.000	0.000	0.000
158	A	161	LEU	0	-0.012	0.005	19.473	-0.026	-0.026	0.000	0.000	0.000	0.000
159	A	162	LYS	1	0.766	0.852	19.627	0.194	0.194	0.000	0.000	0.000	0.000
160	A	163	GLU	-1	-0.810	-0.918	18.414	-0.312	-0.312	0.000	0.000	0.000	0.000
161	A	164	GLY	0	0.009	0.016	17.813	-0.033	-0.033	0.000	0.000	0.000	0.000
162	A	165	ASP	-1	-0.909	-0.939	18.875	-0.189	-0.189	0.000	0.000	0.000	0.000
163	A	166	PRO	0	0.003	0.010	14.160	0.014	0.014	0.000	0.000	0.000	0.000
164	A	167	PHE	0	0.006	-0.017	16.300	0.024	0.024	0.000	0.000	0.000	0.000
165	A	168	LYS	1	0.759	0.882	12.251	0.051	0.051	0.000	0.000	0.000	0.000
166	A	169	VAL	0	-0.030	-0.010	11.655	0.027	0.027	0.000	0.000	0.000	0.000
167	A	170	LYS	1	0.868	0.932	11.472	0.071	0.071	0.000	0.000	0.000	0.000
168	A	171	PHE	0	0.035	0.011	8.621	0.014	0.014	0.000	0.000	0.000	0.000
169	A	172	LYS	1	0.917	0.961	13.256	0.073	0.073	0.000	0.000	0.000	0.000
170	A	173	LYS	1	0.778	0.869	15.793	0.040	0.040	0.000	0.000	0.000	0.000
171	A	174	VAL	0	-0.071	-0.027	17.195	0.005	0.005	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.795	-0.881	20.497	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	176	GLU	-1	-0.873	-0.928	19.635	-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:2:TYR)