FMO DATABASE

FMODB ID: 85N4Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1499704.426955
FMO2-HF: Nuclear repulsion	1439102.247541
FMO2-HF: Total energy	-60602.179414
FMO2-MP2: Total energy	-60781.950116

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.
-18.242	-11.632	4.7	-5.188	-6.123	0.005

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 : 0.021 / q_NPA : 0.000

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	0.055	0.035	2.829	-5.595	-2.082	0.405	-1.783	-2.135	0.011
4	B	9	SER	0	0.075	0.038	2.081	-11.512	-9.382	4.285	-3.074	-3.342	-0.006
5	B	10	VAL	0	-0.004	-0.004	3.433	0.802	1.476	0.009	-0.229	-0.454	0.000
6	B	11	ILE	0	-0.019	-0.009	5.828	0.354	0.354	0.000	0.000	0.000	0.000
7	B	12	GLY	0	0.004	0.011	6.808	0.093	0.093	0.000	0.000	0.000	0.000
8	B	13	TRP	0	0.011	-0.008	7.826	0.053	0.053	0.000	0.000	0.000	0.000
9	B	14	PRO	0	-0.004	0.003	9.358	0.146	0.146	0.000	0.000	0.000	0.000
10	B	15	ALA	0	0.032	0.025	12.056	0.082	0.082	0.000	0.000	0.000	0.000
11	B	16	VAL	0	-0.011	-0.015	10.498	0.079	0.079	0.000	0.000	0.000	0.000
12	B	17	ARG	1	0.901	0.963	12.974	0.852	0.852	0.000	0.000	0.000	0.000
13	B	18	GLU	-1	-0.793	-0.874	14.649	-0.287	-0.287	0.000	0.000	0.000	0.000
14	B	19	ARG	1	0.969	0.978	14.408	0.447	0.447	0.000	0.000	0.000	0.000
15	B	20	MET	0	-0.064	-0.014	15.259	-0.012	-0.012	0.000	0.000	0.000	0.000
16	B	21	ARG	1	0.884	0.922	18.364	0.486	0.486	0.000	0.000	0.000	0.000
17	B	22	ARG	1	0.795	0.888	20.806	0.298	0.298	0.000	0.000	0.000	0.000
18	B	23	ALA	0	-0.032	-0.003	21.604	0.027	0.027	0.000	0.000	0.000	0.000
19	B	24	GLU	-1	-0.862	-0.936	23.295	-0.223	-0.223	0.000	0.000	0.000	0.000
20	B	25	PRO	0	-0.070	-0.036	25.508	-0.013	-0.013	0.000	0.000	0.000	0.000
21	B	26	ALA	0	0.001	0.012	26.529	-0.003	-0.003	0.000	0.000	0.000	0.000
22	B	64	GLU	-1	-0.968	-1.004	27.983	-0.076	-0.076	0.000	0.000	0.000	0.000
23	B	65	GLU	-1	-0.978	-0.970	25.560	-0.014	-0.014	0.000	0.000	0.000	0.000
24	B	66	VAL	0	-0.039	-0.025	26.098	-0.013	-0.013	0.000	0.000	0.000	0.000
25	B	67	GLY	0	0.001	0.000	25.889	0.012	0.012	0.000	0.000	0.000	0.000
26	B	68	PHE	0	-0.024	-0.017	21.503	-0.011	-0.011	0.000	0.000	0.000	0.000
27	B	69	PRO	0	0.002	0.018	19.677	0.009	0.009	0.000	0.000	0.000	0.000
28	B	70	VAL	0	0.028	0.001	18.449	-0.022	-0.022	0.000	0.000	0.000	0.000
29	B	71	THR	0	-0.006	-0.003	14.607	0.011	0.011	0.000	0.000	0.000	0.000
30	B	72	PRO	0	0.042	0.007	17.426	-0.005	-0.005	0.000	0.000	0.000	0.000
31	B	73	GLN	0	-0.019	-0.013	17.547	0.066	0.066	0.000	0.000	0.000	0.000
32	B	74	VAL	0	-0.012	0.006	12.167	0.023	0.023	0.000	0.000	0.000	0.000
33	B	75	PRO	0	-0.011	0.013	13.218	-0.062	-0.062	0.000	0.000	0.000	0.000
34	B	76	LEU	0	0.000	0.003	13.622	-0.038	-0.038	0.000	0.000	0.000	0.000
35	B	77	ARG	1	0.818	0.903	9.224	0.441	0.441	0.000	0.000	0.000	0.000
36	B	78	PRO	0	0.088	0.046	14.722	-0.071	-0.071	0.000	0.000	0.000	0.000
37	B	79	MET	0	-0.052	-0.004	9.830	-0.041	-0.041	0.000	0.000	0.000	0.000
38	B	80	THR	0	0.030	0.009	12.289	0.034	0.034	0.000	0.000	0.000	0.000
39	B	81	TYR	0	0.020	-0.003	13.590	-0.155	-0.155	0.000	0.000	0.000	0.000
40	B	82	LYS	1	0.901	0.927	8.383	1.270	1.270	0.000	0.000	0.000	0.000
41	B	83	ALA	0	-0.006	0.011	9.092	-0.206	-0.206	0.000	0.000	0.000	0.000
42	B	84	ALA	0	0.046	0.022	9.600	-0.380	-0.380	0.000	0.000	0.000	0.000
43	B	85	VAL	0	0.055	0.050	11.999	-0.097	-0.097	0.000	0.000	0.000	0.000
44	B	86	ASP	-1	-0.870	-0.918	7.056	-1.972	-1.972	0.000	0.000	0.000	0.000
45	B	87	LEU	0	-0.009	0.009	6.884	-0.444	-0.444	0.000	0.000	0.000	0.000
46	B	88	SER	0	-0.010	-0.020	8.455	0.127	0.127	0.000	0.000	0.000	0.000
47	B	89	HIS	0	-0.012	-0.024	10.334	0.247	0.247	0.000	0.000	0.000	0.000
48	B	90	PHE	0	0.006	0.023	5.052	-0.309	-0.309	0.000	0.000	0.000	0.000
49	B	91	LEU	0	0.015	-0.009	8.140	0.198	0.198	0.000	0.000	0.000	0.000
50	B	92	LYS	1	0.817	0.926	10.618	0.904	0.904	0.000	0.000	0.000	0.000
51	B	93	GLU	-1	-0.907	-0.947	8.313	-1.668	-1.668	0.000	0.000	0.000	0.000
52	B	94	LYS	1	0.783	0.881	6.540	1.933	1.933	0.000	0.000	0.000	0.000
53	B	95	GLY	0	0.070	0.051	11.206	0.193	0.193	0.000	0.000	0.000	0.000
54	B	96	GLY	0	-0.046	-0.056	13.533	-0.107	-0.107	0.000	0.000	0.000	0.000
55	B	97	LEU	0	0.007	0.007	14.392	0.050	0.050	0.000	0.000	0.000	0.000
56	B	98	GLU	-1	-0.794	-0.884	16.485	-0.533	-0.533	0.000	0.000	0.000	0.000
57	B	99	GLY	0	0.017	0.017	18.820	0.023	0.023	0.000	0.000	0.000	0.000
58	B	100	LEU	0	-0.099	-0.032	17.849	0.043	0.043	0.000	0.000	0.000	0.000
59	B	101	ILE	0	0.049	0.017	21.534	-0.010	-0.010	0.000	0.000	0.000	0.000
60	B	102	HIS	0	-0.011	-0.010	21.069	0.015	0.015	0.000	0.000	0.000	0.000
61	B	103	SER	0	0.029	0.007	22.382	0.030	0.030	0.000	0.000	0.000	0.000
62	B	104	GLN	0	0.054	0.016	21.521	-0.028	-0.028	0.000	0.000	0.000	0.000
63	B	105	ARG	1	1.013	1.022	21.357	0.222	0.222	0.000	0.000	0.000	0.000
64	B	106	ARG	1	0.831	0.917	19.469	0.345	0.345	0.000	0.000	0.000	0.000
65	B	107	GLN	0	0.018	-0.009	17.532	-0.055	-0.055	0.000	0.000	0.000	0.000
66	B	108	ASP	-1	-0.832	-0.899	16.636	-0.446	-0.446	0.000	0.000	0.000	0.000
67	B	109	ILE	0	-0.096	-0.054	15.144	-0.026	-0.026	0.000	0.000	0.000	0.000
68	B	110	LEU	0	-0.023	-0.007	11.546	-0.083	-0.083	0.000	0.000	0.000	0.000
69	B	111	ASP	-1	-0.754	-0.881	12.169	-0.871	-0.871	0.000	0.000	0.000	0.000
70	B	112	LEU	0	0.008	-0.002	13.157	-0.017	-0.017	0.000	0.000	0.000	0.000
71	B	113	TRP	0	-0.028	0.004	6.400	-0.170	-0.170	0.000	0.000	0.000	0.000
72	B	114	ILE	0	-0.013	0.007	7.399	-0.078	-0.078	0.000	0.000	0.000	0.000
73	B	115	TYR	0	0.027	0.022	9.334	0.056	0.056	0.000	0.000	0.000	0.000
74	B	116	HIS	0	-0.002	-0.009	11.504	0.119	0.119	0.000	0.000	0.000	0.000
75	B	117	THR	0	-0.072	-0.057	6.089	-0.077	-0.077	0.000	0.000	0.000	0.000
76	B	118	GLN	0	-0.102	-0.059	3.420	-2.228	-1.935	0.001	-0.102	-0.192	0.000
77	B	119	GLY	0	0.033	0.032	7.589	0.114	0.114	0.000	0.000	0.000	0.000
78	B	120	TYR	0	-0.039	-0.033	7.956	0.164	0.164	0.000	0.000	0.000	0.000
79	B	121	PHE	0	0.048	0.024	12.464	-0.010	-0.010	0.000	0.000	0.000	0.000
80	B	122	PRO	0	0.000	0.007	15.400	-0.069	-0.069	0.000	0.000	0.000	0.000
81	B	123	ASP	-1	-0.897	-0.953	16.368	-0.381	-0.381	0.000	0.000	0.000	0.000
82	B	124	TRP	0	0.003	-0.010	12.183	-0.015	-0.015	0.000	0.000	0.000	0.000
83	B	125	GLN	0	0.024	0.035	15.333	0.012	0.012	0.000	0.000	0.000	0.000
84	B	126	ASN	0	0.007	0.016	17.863	0.053	0.053	0.000	0.000	0.000	0.000
85	B	127	TYR	0	-0.005	-0.028	18.255	-0.038	-0.038	0.000	0.000	0.000	0.000
86	B	128	THR	0	-0.007	-0.002	23.837	0.019	0.019	0.000	0.000	0.000	0.000
87	B	129	PRO	0	-0.022	-0.005	27.346	-0.010	-0.010	0.000	0.000	0.000	0.000
88	B	130	GLY	0	-0.020	0.025	30.042	-0.002	-0.002	0.000	0.000	0.000	0.000
89	B	131	PRO	0	-0.010	-0.036	31.778	0.009	0.009	0.000	0.000	0.000	0.000
90	B	132	GLY	0	0.036	0.003	32.343	0.003	0.003	0.000	0.000	0.000	0.000
91	B	133	VAL	0	-0.023	-0.022	26.522	-0.013	-0.013	0.000	0.000	0.000	0.000
92	B	134	ARG	1	0.747	0.875	25.282	0.295	0.295	0.000	0.000	0.000	0.000
93	B	135	TYR	0	0.071	0.014	24.181	-0.046	-0.046	0.000	0.000	0.000	0.000
94	B	136	PRO	0	0.007	0.021	19.751	0.027	0.027	0.000	0.000	0.000	0.000
95	B	137	LEU	0	0.003	-0.017	21.795	0.020	0.020	0.000	0.000	0.000	0.000
96	B	138	THR	0	-0.018	-0.027	16.240	0.037	0.037	0.000	0.000	0.000	0.000
97	B	139	PHE	0	0.001	0.012	18.848	-0.057	-0.057	0.000	0.000	0.000	0.000
98	B	140	GLY	0	0.049	-0.005	16.149	-0.019	-0.019	0.000	0.000	0.000	0.000
99	B	141	TRP	0	-0.045	-0.022	11.756	-0.182	-0.182	0.000	0.000	0.000	0.000
100	B	142	CYS	0	-0.051	-0.034	15.304	0.106	0.106	0.000	0.000	0.000	0.000
101	B	143	TYR	0	-0.012	-0.012	13.495	0.057	0.057	0.000	0.000	0.000	0.000
102	B	144	LYS	1	0.883	0.925	18.307	0.422	0.422	0.000	0.000	0.000	0.000
103	B	145	LEU	0	-0.003	0.015	21.122	-0.014	-0.014	0.000	0.000	0.000	0.000
104	B	146	VAL	0	0.003	-0.005	24.136	0.028	0.028	0.000	0.000	0.000	0.000
105	B	147	PRO	0	0.041	0.009	26.899	-0.007	-0.007	0.000	0.000	0.000	0.000
106	B	148	VAL	0	0.015	0.001	27.520	0.001	0.001	0.000	0.000	0.000	0.000
107	B	149	GLU	-1	-0.818	-0.905	30.498	-0.208	-0.208	0.000	0.000	0.000	0.000
108	B	150	PRO	0	0.023	0.008	34.223	-0.003	-0.003	0.000	0.000	0.000	0.000
109	B	151	ASP	-1	-0.856	-0.939	36.154	-0.158	-0.158	0.000	0.000	0.000	0.000
110	B	152	LYS	1	0.849	0.924	34.121	0.204	0.204	0.000	0.000	0.000	0.000
111	B	153	VAL	0	-0.042	-0.012	30.225	-0.013	-0.013	0.000	0.000	0.000	0.000
112	B	154	GLU	-1	-0.928	-0.957	32.733	-0.199	-0.199	0.000	0.000	0.000	0.000
113	B	155	GLU	-1	-0.927	-0.969	35.098	-0.174	-0.174	0.000	0.000	0.000	0.000
114	B	156	ALA	0	-0.045	-0.031	30.170	-0.005	-0.005	0.000	0.000	0.000	0.000
115	B	157	ASN	0	-0.014	0.002	29.896	-0.036	-0.036	0.000	0.000	0.000	0.000
116	B	158	LYS	1	0.884	0.942	31.260	0.167	0.167	0.000	0.000	0.000	0.000
117	B	159	GLY	0	-0.037	-0.015	33.394	0.002	0.002	0.000	0.000	0.000	0.000
118	B	160	GLU	-1	-0.891	-0.916	28.269	-0.289	-0.289	0.000	0.000	0.000	0.000
119	B	161	ASN	0	-0.028	0.003	29.812	-0.005	-0.005	0.000	0.000	0.000	0.000
120	B	175	ASP	-1	-0.887	-0.945	36.571	-0.155	-0.155	0.000	0.000	0.000	0.000
121	B	176	PRO	0	0.008	-0.001	32.105	-0.006	-0.006	0.000	0.000	0.000	0.000
122	B	177	GLU	-1	-0.888	-0.953	31.686	-0.212	-0.212	0.000	0.000	0.000	0.000
123	B	178	ARG	1	0.859	0.922	32.345	0.155	0.155	0.000	0.000	0.000	0.000
124	B	179	GLU	-1	-0.828	-0.881	31.708	-0.232	-0.232	0.000	0.000	0.000	0.000
125	B	180	VAL	0	0.010	0.016	29.039	-0.015	-0.015	0.000	0.000	0.000	0.000
126	B	181	LEU	0	-0.009	0.001	26.195	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	182	GLU	-1	-0.843	-0.920	23.724	-0.376	-0.376	0.000	0.000	0.000	0.000
128	B	183	TRP	0	-0.008	-0.002	17.837	0.011	0.011	0.000	0.000	0.000	0.000
129	B	184	ARG	1	0.813	0.890	20.757	0.364	0.364	0.000	0.000	0.000	0.000
130	B	185	PHE	0	-0.033	-0.024	14.552	-0.004	-0.004	0.000	0.000	0.000	0.000
131	B	186	ASP	-1	-0.779	-0.887	18.897	-0.367	-0.367	0.000	0.000	0.000	0.000
132	B	187	SER	0	0.035	0.017	18.465	-0.008	-0.008	0.000	0.000	0.000	0.000
133	B	188	ARG	1	0.840	0.894	19.555	0.331	0.331	0.000	0.000	0.000	0.000
134	B	189	LEU	0	0.038	0.033	19.959	0.027	0.027	0.000	0.000	0.000	0.000
135	B	190	ALA	0	-0.053	-0.021	17.561	-0.009	-0.009	0.000	0.000	0.000	0.000
136	B	191	PHE	0	-0.052	-0.032	19.203	0.011	0.011	0.000	0.000	0.000	0.000
137	B	192	HIS	0	-0.017	-0.010	22.738	0.016	0.016	0.000	0.000	0.000	0.000
138	B	193	HIS	0	-0.032	-0.016	23.271	-0.009	-0.009	0.000	0.000	0.000	0.000
139	B	194	VAL	0	0.055	0.018	24.864	0.022	0.022	0.000	0.000	0.000	0.000
140	B	195	ALA	0	0.009	0.002	25.056	0.026	0.026	0.000	0.000	0.000	0.000
141	B	196	ARG	1	0.885	0.951	26.872	0.280	0.280	0.000	0.000	0.000	0.000
142	B	197	GLU	-1	-0.881	-0.931	28.497	-0.228	-0.228	0.000	0.000	0.000	0.000
143	B	198	LEU	0	-0.015	-0.020	29.446	0.015	0.015	0.000	0.000	0.000	0.000
144	B	199	HIS	1	0.813	0.899	29.896	0.241	0.241	0.000	0.000	0.000	0.000
145	B	200	PRO	0	0.075	0.043	30.526	-0.010	-0.010	0.000	0.000	0.000	0.000
146	B	201	GLU	-1	-0.808	-0.892	31.721	-0.204	-0.204	0.000	0.000	0.000	0.000
147	B	202	TYR	0	-0.057	-0.042	27.818	0.000	0.000	0.000	0.000	0.000	0.000
148	B	203	PHE	0	-0.049	-0.027	23.966	-0.011	-0.011	0.000	0.000	0.000	0.000
149	B	204	LYS	1	0.926	0.999	28.882	0.188	0.188	0.000	0.000	0.000	0.000

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