FMO DATABASE

FMODB ID: N92JQ

Calculation Name: 4EN2-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EN2

Chain ID: B

ChEMBL ID:

UniProt ID: P35585

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	149
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1496818.028566
FMO2-HF: Nuclear repulsion	1436215.162202
FMO2-HF: Total energy	-60602.866364
FMO2-MP2: Total energy	-60782.600356

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(B:6:SER)

Summations of interaction energy for fragment #1(B:6:SER)

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.
-27.624	-20.067	7.988	-7.708	-7.838	0.008

Interaction energy analysis for fragmet #1(B:6:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.050 / q_NPA : 0.022

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	B	8	SER	0	0.036	0.029	3.184	-3.918	-1.180	0.087	-1.334	-1.492	0.006
4	B	9	SER	0	0.044	0.020	1.952	-11.010	-10.406	7.221	-3.868	-3.957	0.029
5	B	10	VAL	0	-0.047	-0.030	3.803	-1.624	-1.015	0.005	-0.229	-0.385	0.000
6	B	11	ILE	0	-0.008	-0.005	6.021	-0.116	-0.116	0.000	0.000	0.000	0.000
7	B	12	GLY	0	0.017	0.023	7.316	-0.202	-0.202	0.000	0.000	0.000	0.000
8	B	13	TRP	0	0.032	0.010	7.629	-0.218	-0.218	0.000	0.000	0.000	0.000
9	B	14	PRO	0	-0.041	-0.013	9.325	-0.071	-0.071	0.000	0.000	0.000	0.000
10	B	15	ALA	0	0.045	0.021	12.346	-0.032	-0.032	0.000	0.000	0.000	0.000
11	B	16	VAL	0	-0.024	-0.014	10.884	-0.033	-0.033	0.000	0.000	0.000	0.000
12	B	17	ARG	1	0.918	0.959	12.973	0.233	0.233	0.000	0.000	0.000	0.000
13	B	18	GLU	-1	-0.794	-0.872	14.623	-0.076	-0.076	0.000	0.000	0.000	0.000
14	B	19	ARG	1	0.933	0.965	14.640	0.037	0.037	0.000	0.000	0.000	0.000
15	B	20	MET	0	-0.050	-0.011	15.428	-0.021	-0.021	0.000	0.000	0.000	0.000
16	B	21	ARG	1	0.863	0.917	18.277	0.152	0.152	0.000	0.000	0.000	0.000
17	B	22	ARG	1	0.811	0.893	20.818	0.064	0.064	0.000	0.000	0.000	0.000
18	B	23	ALA	0	-0.035	-0.004	21.515	0.010	0.010	0.000	0.000	0.000	0.000
19	B	24	GLU	-1	-0.888	-0.951	23.272	-0.090	-0.090	0.000	0.000	0.000	0.000
20	B	25	PRO	0	-0.016	-0.008	25.491	-0.011	-0.011	0.000	0.000	0.000	0.000
21	B	26	ALA	0	0.009	0.029	26.535	-0.010	-0.010	0.000	0.000	0.000	0.000
22	B	64	GLU	-1	-0.969	-0.999	27.589	0.013	0.013	0.000	0.000	0.000	0.000
23	B	65	GLU	-1	-0.969	-0.967	25.520	0.068	0.068	0.000	0.000	0.000	0.000
24	B	66	VAL	0	-0.027	-0.024	26.654	-0.012	-0.012	0.000	0.000	0.000	0.000
25	B	67	GLY	0	0.003	0.000	25.349	0.010	0.010	0.000	0.000	0.000	0.000
26	B	68	PHE	0	-0.027	-0.019	21.283	-0.007	-0.007	0.000	0.000	0.000	0.000
27	B	69	PRO	0	0.008	0.017	19.099	-0.004	-0.004	0.000	0.000	0.000	0.000
28	B	70	VAL	0	0.023	0.000	17.460	-0.022	-0.022	0.000	0.000	0.000	0.000
29	B	71	THR	0	0.008	0.001	13.942	0.009	0.009	0.000	0.000	0.000	0.000
30	B	72	PRO	0	0.036	0.004	16.647	-0.026	-0.026	0.000	0.000	0.000	0.000
31	B	73	GLN	0	-0.027	-0.021	16.959	0.053	0.053	0.000	0.000	0.000	0.000
32	B	74	VAL	0	0.010	0.025	11.562	-0.003	-0.003	0.000	0.000	0.000	0.000
33	B	75	PRO	0	-0.015	0.003	12.248	-0.035	-0.035	0.000	0.000	0.000	0.000
34	B	76	LEU	0	-0.002	0.015	12.750	-0.102	-0.102	0.000	0.000	0.000	0.000
35	B	77	ARG	1	0.802	0.902	8.023	0.951	0.951	0.000	0.000	0.000	0.000
36	B	78	PRO	0	0.080	0.036	13.905	-0.061	-0.061	0.000	0.000	0.000	0.000
37	B	79	MET	0	-0.025	0.008	8.649	-0.065	-0.065	0.000	0.000	0.000	0.000
38	B	80	THR	0	0.009	-0.003	11.780	0.053	0.053	0.000	0.000	0.000	0.000
39	B	81	TYR	0	0.003	-0.013	12.439	-0.195	-0.195	0.000	0.000	0.000	0.000
40	B	82	LYS	1	0.853	0.911	8.017	1.946	1.946	0.000	0.000	0.000	0.000
41	B	83	ALA	0	0.035	0.024	7.888	-0.193	-0.193	0.000	0.000	0.000	0.000
42	B	84	ALA	0	0.038	0.024	8.607	-0.340	-0.340	0.000	0.000	0.000	0.000
43	B	85	VAL	0	0.062	0.058	11.315	-0.009	-0.009	0.000	0.000	0.000	0.000
44	B	86	ASP	-1	-0.853	-0.912	6.222	-2.520	-2.520	0.000	0.000	0.000	0.000
45	B	87	LEU	0	-0.007	0.000	6.339	-0.150	-0.150	0.000	0.000	0.000	0.000
46	B	88	SER	0	-0.007	-0.018	7.789	0.339	0.339	0.000	0.000	0.000	0.000
47	B	89	HIS	0	-0.014	-0.026	10.194	0.311	0.311	0.000	0.000	0.000	0.000
48	B	90	PHE	0	0.006	0.009	4.836	0.026	0.026	0.000	0.000	0.000	0.000
49	B	91	LEU	0	0.011	-0.013	7.744	0.294	0.294	0.000	0.000	0.000	0.000
50	B	92	LYS	1	0.806	0.927	10.208	0.708	0.708	0.000	0.000	0.000	0.000
51	B	93	GLU	-1	-0.887	-0.947	7.866	-1.298	-1.298	0.000	0.000	0.000	0.000
52	B	94	LYS	1	0.782	0.895	6.422	1.409	1.409	0.000	0.000	0.000	0.000
53	B	95	GLY	0	0.057	0.043	11.221	0.151	0.151	0.000	0.000	0.000	0.000
54	B	96	GLY	0	-0.037	-0.036	13.531	0.003	0.003	0.000	0.000	0.000	0.000
55	B	97	LEU	0	0.021	0.017	13.811	0.035	0.035	0.000	0.000	0.000	0.000
56	B	98	GLU	-1	-0.762	-0.885	15.800	-0.428	-0.428	0.000	0.000	0.000	0.000
57	B	99	GLY	0	-0.002	0.020	18.279	0.029	0.029	0.000	0.000	0.000	0.000
58	B	100	LEU	0	-0.092	-0.032	17.222	0.036	0.036	0.000	0.000	0.000	0.000
59	B	101	ILE	0	0.044	0.011	20.854	-0.016	-0.016	0.000	0.000	0.000	0.000
60	B	102	HIS	0	-0.001	-0.010	20.627	0.025	0.025	0.000	0.000	0.000	0.000
61	B	103	SER	0	0.009	-0.008	22.526	0.019	0.019	0.000	0.000	0.000	0.000
62	B	104	GLN	0	0.005	-0.007	20.679	-0.017	-0.017	0.000	0.000	0.000	0.000
63	B	105	ARG	1	1.009	1.012	20.917	0.067	0.067	0.000	0.000	0.000	0.000
64	B	106	ARG	1	0.800	0.894	19.750	0.179	0.179	0.000	0.000	0.000	0.000
65	B	107	GLN	0	0.023	0.003	16.897	-0.009	-0.009	0.000	0.000	0.000	0.000
66	B	108	ASP	-1	-0.823	-0.897	16.201	-0.256	-0.256	0.000	0.000	0.000	0.000
67	B	109	ILE	0	-0.090	-0.044	15.508	0.007	0.007	0.000	0.000	0.000	0.000
68	B	110	LEU	0	-0.010	-0.007	11.189	0.030	0.030	0.000	0.000	0.000	0.000
69	B	111	ASP	-1	-0.745	-0.884	11.649	-0.634	-0.634	0.000	0.000	0.000	0.000
70	B	112	LEU	0	0.016	-0.003	12.612	-0.032	-0.032	0.000	0.000	0.000	0.000
71	B	113	TRP	0	-0.012	0.006	6.534	-0.133	-0.133	0.000	0.000	0.000	0.000
72	B	114	ILE	0	0.012	0.014	6.734	0.050	0.050	0.000	0.000	0.000	0.000
73	B	115	TYR	0	0.004	0.006	8.657	-0.085	-0.085	0.000	0.000	0.000	0.000
74	B	116	HIS	0	0.008	-0.003	10.728	0.040	0.040	0.000	0.000	0.000	0.000
75	B	117	THR	0	-0.077	-0.048	6.508	0.147	0.147	0.000	0.000	0.000	0.000
76	B	118	GLN	0	-0.084	-0.051	2.507	-10.494	-6.888	0.675	-2.277	-2.004	-0.027
77	B	119	GLY	0	0.037	0.030	6.344	-0.069	-0.069	0.000	0.000	0.000	0.000
78	B	120	TYR	0	-0.029	-0.024	6.732	0.150	0.150	0.000	0.000	0.000	0.000
79	B	121	PHE	0	0.048	0.016	11.410	0.069	0.069	0.000	0.000	0.000	0.000
80	B	122	PRO	0	-0.002	0.000	14.678	-0.077	-0.077	0.000	0.000	0.000	0.000
81	B	123	ASP	-1	-0.884	-0.948	15.794	-0.419	-0.419	0.000	0.000	0.000	0.000
82	B	124	TRP	0	0.012	0.005	11.777	-0.052	-0.052	0.000	0.000	0.000	0.000
83	B	125	GLN	0	-0.002	0.026	14.596	0.028	0.028	0.000	0.000	0.000	0.000
84	B	126	ASN	0	0.012	0.004	16.939	0.070	0.070	0.000	0.000	0.000	0.000
85	B	127	TYR	0	0.003	-0.011	17.851	-0.047	-0.047	0.000	0.000	0.000	0.000
86	B	128	THR	0	-0.024	-0.005	23.097	0.016	0.016	0.000	0.000	0.000	0.000
87	B	129	PRO	0	-0.012	0.000	26.765	-0.002	-0.002	0.000	0.000	0.000	0.000
88	B	130	GLY	0	0.012	0.018	29.622	-0.009	-0.009	0.000	0.000	0.000	0.000
89	B	131	PRO	0	-0.031	-0.029	31.552	0.007	0.007	0.000	0.000	0.000	0.000
90	B	132	GLY	0	0.031	0.009	31.889	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	133	VAL	0	-0.041	-0.031	25.982	-0.006	-0.006	0.000	0.000	0.000	0.000
92	B	134	ARG	1	0.784	0.886	24.750	0.217	0.217	0.000	0.000	0.000	0.000
93	B	135	TYR	0	0.076	0.020	23.766	-0.037	-0.037	0.000	0.000	0.000	0.000
94	B	136	PRO	0	0.005	0.013	18.936	0.024	0.024	0.000	0.000	0.000	0.000
95	B	137	LEU	0	-0.009	-0.022	20.962	0.008	0.008	0.000	0.000	0.000	0.000
96	B	138	THR	0	-0.029	-0.032	14.812	0.001	0.001	0.000	0.000	0.000	0.000
97	B	139	PHE	0	0.017	0.009	17.786	-0.050	-0.050	0.000	0.000	0.000	0.000
98	B	140	GLY	0	0.022	-0.005	15.636	-0.057	-0.057	0.000	0.000	0.000	0.000
99	B	141	TRP	0	-0.031	-0.019	11.174	-0.179	-0.179	0.000	0.000	0.000	0.000
100	B	142	CYS	0	-0.069	-0.035	14.657	0.104	0.104	0.000	0.000	0.000	0.000
101	B	143	TYR	0	-0.023	-0.019	13.051	0.061	0.061	0.000	0.000	0.000	0.000
102	B	144	LYS	1	0.884	0.940	17.960	0.336	0.336	0.000	0.000	0.000	0.000
103	B	145	LEU	0	0.003	0.016	20.550	0.000	0.000	0.000	0.000	0.000	0.000
104	B	146	VAL	0	0.008	-0.004	23.473	0.017	0.017	0.000	0.000	0.000	0.000
105	B	147	PRO	0	0.013	0.001	26.378	0.002	0.002	0.000	0.000	0.000	0.000
106	B	148	VAL	0	0.007	-0.004	27.020	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	149	GLU	-1	-0.811	-0.905	30.154	-0.142	-0.142	0.000	0.000	0.000	0.000
108	B	150	PRO	0	0.012	0.002	33.861	-0.005	-0.005	0.000	0.000	0.000	0.000
109	B	151	ASP	-1	-0.883	-0.947	35.843	-0.113	-0.113	0.000	0.000	0.000	0.000
110	B	152	LYS	1	0.844	0.928	33.578	0.143	0.143	0.000	0.000	0.000	0.000
111	B	153	VAL	0	-0.043	0.000	29.675	-0.011	-0.011	0.000	0.000	0.000	0.000
112	B	154	GLU	-1	-0.824	-0.910	31.945	-0.159	-0.159	0.000	0.000	0.000	0.000
113	B	155	GLU	-1	-0.858	-0.917	34.578	-0.142	-0.142	0.000	0.000	0.000	0.000
114	B	156	ALA	0	-0.035	-0.030	29.273	-0.007	-0.007	0.000	0.000	0.000	0.000
115	B	157	ASN	0	-0.078	-0.042	29.810	-0.031	-0.031	0.000	0.000	0.000	0.000
116	B	158	LYS	1	0.811	0.897	31.007	0.132	0.132	0.000	0.000	0.000	0.000
117	B	159	GLY	0	0.007	0.004	32.886	0.001	0.001	0.000	0.000	0.000	0.000
118	B	160	GLU	-1	-0.872	-0.883	27.841	-0.263	-0.263	0.000	0.000	0.000	0.000
119	B	161	ASN	0	-0.102	-0.054	29.307	-0.013	-0.013	0.000	0.000	0.000	0.000
120	B	175	ASP	-1	-0.806	-0.873	36.824	-0.112	-0.112	0.000	0.000	0.000	0.000
121	B	176	PRO	0	-0.023	-0.010	31.714	-0.002	-0.002	0.000	0.000	0.000	0.000
122	B	177	GLU	-1	-0.865	-0.943	31.347	-0.158	-0.158	0.000	0.000	0.000	0.000
123	B	178	ARG	1	0.784	0.859	31.873	0.110	0.110	0.000	0.000	0.000	0.000
124	B	179	GLU	-1	-0.811	-0.878	31.174	-0.172	-0.172	0.000	0.000	0.000	0.000
125	B	180	VAL	0	-0.007	-0.008	28.918	-0.009	-0.009	0.000	0.000	0.000	0.000
126	B	181	LEU	0	0.007	0.012	25.511	-0.006	-0.006	0.000	0.000	0.000	0.000
127	B	182	GLU	-1	-0.819	-0.895	23.224	-0.242	-0.242	0.000	0.000	0.000	0.000
128	B	183	TRP	0	-0.031	-0.016	17.253	0.011	0.011	0.000	0.000	0.000	0.000
129	B	184	ARG	1	0.819	0.890	20.371	0.269	0.269	0.000	0.000	0.000	0.000
130	B	185	PHE	0	-0.012	-0.030	14.304	-0.006	-0.006	0.000	0.000	0.000	0.000
131	B	186	ASP	-1	-0.798	-0.893	18.648	-0.328	-0.328	0.000	0.000	0.000	0.000
132	B	187	SER	0	0.023	0.007	17.833	-0.017	-0.017	0.000	0.000	0.000	0.000
133	B	188	ARG	1	0.832	0.889	18.855	0.283	0.283	0.000	0.000	0.000	0.000
134	B	189	LEU	0	0.042	0.026	19.253	0.018	0.018	0.000	0.000	0.000	0.000
135	B	190	ALA	0	-0.028	-0.012	16.952	-0.029	-0.029	0.000	0.000	0.000	0.000
136	B	191	PHE	0	-0.055	-0.033	18.612	-0.004	-0.004	0.000	0.000	0.000	0.000
137	B	192	HIS	0	-0.018	-0.006	22.189	0.019	0.019	0.000	0.000	0.000	0.000
138	B	193	HIS	0	-0.039	-0.018	22.259	-0.007	-0.007	0.000	0.000	0.000	0.000
139	B	194	VAL	0	0.054	0.025	24.302	0.018	0.018	0.000	0.000	0.000	0.000
140	B	195	ALA	0	0.025	0.008	24.115	0.026	0.026	0.000	0.000	0.000	0.000
141	B	196	ARG	1	0.845	0.918	25.808	0.318	0.318	0.000	0.000	0.000	0.000
142	B	197	GLU	-1	-0.877	-0.925	27.612	-0.242	-0.242	0.000	0.000	0.000	0.000
143	B	198	LEU	0	-0.006	-0.015	28.733	0.017	0.017	0.000	0.000	0.000	0.000
144	B	199	HIS	1	0.825	0.896	28.895	0.225	0.225	0.000	0.000	0.000	0.000
145	B	200	PRO	0	0.066	0.039	29.438	-0.013	-0.013	0.000	0.000	0.000	0.000
146	B	201	GLU	-1	-0.821	-0.891	30.734	-0.203	-0.203	0.000	0.000	0.000	0.000
147	B	202	TYR	0	-0.028	-0.026	26.639	0.002	0.002	0.000	0.000	0.000	0.000
148	B	203	PHE	0	-0.041	-0.014	22.738	-0.008	-0.008	0.000	0.000	0.000	0.000
149	B	204	LYS	1	0.924	0.996	27.544	0.201	0.201	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:6:SER)