FMO DATABASE

FMODB ID: 1768Z

Calculation Name: 4EN2-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EN2

Chain ID: C

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	133
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1245712.285768
FMO2-HF: Nuclear repulsion	1190912.418363
FMO2-HF: Total energy	-54799.867404
FMO2-MP2: Total energy	-54962.465992

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(C:9:SER)

Summations of interaction energy for fragment #1(C:9: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.
-10.157	-4.266	0.38	-2.321	-3.953	-0.004

Interaction energy analysis for fragmet #1(C:9:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / q_NPA : 0.023

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	C	11	ILE	0	0.043	0.011	3.889	-3.463	-1.503	-0.002	-0.948	-1.010	0.002
4	C	12	GLY	0	0.008	0.012	3.688	-1.052	-0.568	0.006	-0.142	-0.348	0.000
5	C	13	TRP	0	0.045	0.017	4.222	-0.652	-0.416	-0.001	-0.085	-0.150	0.000
6	C	14	PRO	0	0.001	0.004	5.865	0.080	0.080	0.000	0.000	0.000	0.000
7	C	15	ALA	0	0.041	0.020	8.096	-0.064	-0.064	0.000	0.000	0.000	0.000
8	C	16	VAL	0	-0.033	-0.019	6.691	-0.008	-0.008	0.000	0.000	0.000	0.000
9	C	17	ARG	1	0.850	0.926	9.295	0.037	0.037	0.000	0.000	0.000	0.000
10	C	18	GLU	-1	-0.773	-0.863	11.218	0.043	0.043	0.000	0.000	0.000	0.000
11	C	19	ARG	1	0.955	0.984	9.996	0.086	0.086	0.000	0.000	0.000	0.000
12	C	20	MET	0	-0.025	-0.003	11.871	-0.042	-0.042	0.000	0.000	0.000	0.000
13	C	21	ARG	1	0.866	0.919	14.735	0.113	0.113	0.000	0.000	0.000	0.000
14	C	22	ARG	1	0.833	0.912	16.929	0.072	0.072	0.000	0.000	0.000	0.000
15	C	23	ALA	0	0.025	0.035	17.739	0.012	0.012	0.000	0.000	0.000	0.000
16	C	24	GLU	-1	-0.852	-0.890	19.449	-0.196	-0.196	0.000	0.000	0.000	0.000
17	C	57	TRP	0	-0.046	-0.038	33.339	0.001	0.001	0.000	0.000	0.000	0.000
18	C	58	LEU	0	-0.022	-0.014	35.393	-0.003	-0.003	0.000	0.000	0.000	0.000
19	C	59	GLU	-1	-0.866	-0.926	28.542	-0.088	-0.088	0.000	0.000	0.000	0.000
20	C	60	ALA	0	-0.064	-0.029	28.944	0.007	0.007	0.000	0.000	0.000	0.000
21	C	61	GLN	0	-0.062	-0.046	29.577	-0.006	-0.006	0.000	0.000	0.000	0.000
22	C	62	GLU	-1	-0.959	-0.966	24.905	-0.109	-0.109	0.000	0.000	0.000	0.000
23	C	63	GLU	-1	-0.975	-0.985	28.458	-0.034	-0.034	0.000	0.000	0.000	0.000
24	C	64	GLU	-1	-0.940	-0.972	27.234	-0.074	-0.074	0.000	0.000	0.000	0.000
25	C	65	GLU	-1	-0.972	-0.978	25.894	0.001	0.001	0.000	0.000	0.000	0.000
26	C	66	VAL	0	-0.044	-0.032	26.756	-0.012	-0.012	0.000	0.000	0.000	0.000
27	C	67	GLY	0	-0.005	-0.002	26.707	0.006	0.006	0.000	0.000	0.000	0.000
28	C	68	PHE	0	-0.015	-0.008	22.356	-0.009	-0.009	0.000	0.000	0.000	0.000
29	C	69	PRO	0	0.002	0.014	20.689	-0.007	-0.007	0.000	0.000	0.000	0.000
30	C	70	VAL	0	0.020	0.002	18.838	-0.026	-0.026	0.000	0.000	0.000	0.000
31	C	71	THR	0	-0.002	-0.009	15.379	0.023	0.023	0.000	0.000	0.000	0.000
32	C	72	PRO	0	0.027	-0.009	17.779	-0.029	-0.029	0.000	0.000	0.000	0.000
33	C	73	GLN	0	-0.032	-0.005	18.230	0.013	0.013	0.000	0.000	0.000	0.000
34	C	74	VAL	0	-0.010	0.011	12.975	-0.011	-0.011	0.000	0.000	0.000	0.000
35	C	75	PRO	0	0.006	0.008	13.269	-0.017	-0.017	0.000	0.000	0.000	0.000
36	C	76	LEU	0	0.000	0.017	12.578	-0.141	-0.141	0.000	0.000	0.000	0.000
37	C	77	ARG	1	0.796	0.895	8.553	1.289	1.289	0.000	0.000	0.000	0.000
38	C	78	PRO	0	0.083	0.041	13.379	-0.111	-0.111	0.000	0.000	0.000	0.000
39	C	79	MET	0	-0.008	0.024	8.191	-0.049	-0.049	0.000	0.000	0.000	0.000
40	C	80	THR	0	-0.014	-0.018	11.630	0.154	0.154	0.000	0.000	0.000	0.000
41	C	81	TYR	0	0.002	-0.018	12.491	-0.152	-0.152	0.000	0.000	0.000	0.000
42	C	82	LYS	1	0.851	0.908	9.552	0.955	0.955	0.000	0.000	0.000	0.000
43	C	83	ALA	0	0.039	0.032	8.095	-0.050	-0.050	0.000	0.000	0.000	0.000
44	C	84	ALA	0	0.059	0.027	8.353	-0.352	-0.352	0.000	0.000	0.000	0.000
45	C	85	VAL	0	0.046	0.046	10.838	-0.004	-0.004	0.000	0.000	0.000	0.000
46	C	86	ASP	-1	-0.839	-0.902	6.932	-1.255	-1.255	0.000	0.000	0.000	0.000
47	C	87	LEU	0	-0.008	0.005	4.526	-0.015	0.034	-0.001	-0.006	-0.042	0.000
48	C	88	SER	0	-0.014	-0.026	7.189	0.271	0.271	0.000	0.000	0.000	0.000
49	C	89	HIS	0	-0.014	-0.024	10.614	0.234	0.234	0.000	0.000	0.000	0.000
50	C	90	PHE	0	0.032	0.020	5.385	0.230	0.334	-0.001	-0.013	-0.090	0.000
51	C	91	LEU	0	0.006	-0.014	6.425	0.213	0.213	0.000	0.000	0.000	0.000
52	C	92	LYS	1	0.791	0.921	9.253	0.490	0.490	0.000	0.000	0.000	0.000
53	C	93	GLU	-1	-0.895	-0.944	10.264	-0.113	-0.113	0.000	0.000	0.000	0.000
54	C	94	LYS	1	0.799	0.892	8.310	0.017	0.017	0.000	0.000	0.000	0.000
55	C	95	GLY	0	0.024	0.027	11.183	0.068	0.068	0.000	0.000	0.000	0.000
56	C	96	GLY	0	-0.025	-0.047	11.783	-0.021	-0.021	0.000	0.000	0.000	0.000
57	C	97	LEU	0	0.005	0.018	11.495	0.014	0.014	0.000	0.000	0.000	0.000
58	C	98	GLU	-1	-0.770	-0.891	13.751	-0.325	-0.325	0.000	0.000	0.000	0.000
59	C	99	GLY	0	-0.013	0.004	16.639	0.033	0.033	0.000	0.000	0.000	0.000
60	C	100	LEU	0	-0.075	-0.011	15.026	0.034	0.034	0.000	0.000	0.000	0.000
61	C	101	ILE	0	0.027	0.000	18.594	-0.026	-0.026	0.000	0.000	0.000	0.000
62	C	102	HIS	0	-0.006	-0.019	18.080	0.029	0.029	0.000	0.000	0.000	0.000
63	C	103	SER	0	-0.020	-0.049	19.434	0.025	0.025	0.000	0.000	0.000	0.000
64	C	104	GLN	0	0.028	0.003	18.505	-0.027	-0.027	0.000	0.000	0.000	0.000
65	C	105	ARG	1	0.951	0.971	18.065	0.181	0.181	0.000	0.000	0.000	0.000
66	C	106	ARG	1	0.798	0.896	16.235	0.206	0.206	0.000	0.000	0.000	0.000
67	C	107	GLN	0	0.007	0.002	14.427	-0.020	-0.020	0.000	0.000	0.000	0.000
68	C	108	ASP	-1	-0.794	-0.882	13.544	-0.468	-0.468	0.000	0.000	0.000	0.000
69	C	109	ILE	0	-0.060	-0.028	10.856	-0.050	-0.050	0.000	0.000	0.000	0.000
70	C	110	LEU	0	-0.014	-0.005	8.680	-0.116	-0.116	0.000	0.000	0.000	0.000
71	C	111	ASP	-1	-0.756	-0.880	8.927	-1.208	-1.208	0.000	0.000	0.000	0.000
72	C	112	LEU	0	0.028	0.003	10.638	-0.109	-0.109	0.000	0.000	0.000	0.000
73	C	113	TRP	0	-0.027	-0.001	2.725	-1.417	-0.124	0.304	-0.521	-1.076	-0.003
74	C	114	ILE	0	-0.004	0.005	4.737	-0.485	-0.366	-0.001	-0.013	-0.106	0.000
75	C	115	TYR	0	0.024	0.016	6.775	-0.121	-0.121	0.000	0.000	0.000	0.000
76	C	116	HIS	0	0.015	-0.004	8.329	-0.016	-0.016	0.000	0.000	0.000	0.000
77	C	117	THR	0	-0.104	-0.066	3.020	-1.260	-0.438	0.039	-0.288	-0.574	-0.001
78	C	118	GLN	0	-0.043	-0.024	3.415	-1.790	-0.966	0.037	-0.305	-0.557	-0.002
79	C	119	GLY	0	0.039	0.035	5.887	0.357	0.357	0.000	0.000	0.000	0.000
80	C	120	TYR	0	-0.056	-0.033	7.234	0.102	0.102	0.000	0.000	0.000	0.000
81	C	121	PHE	0	0.052	0.018	10.477	-0.005	-0.005	0.000	0.000	0.000	0.000
82	C	122	PRO	0	0.000	-0.002	13.211	-0.083	-0.083	0.000	0.000	0.000	0.000
83	C	123	ASP	-1	-0.875	-0.939	14.080	-0.566	-0.566	0.000	0.000	0.000	0.000
84	C	124	TRP	0	0.016	0.005	9.827	0.005	0.005	0.000	0.000	0.000	0.000
85	C	125	GLN	0	-0.001	0.026	12.594	0.117	0.117	0.000	0.000	0.000	0.000
86	C	126	ASN	0	0.015	0.005	15.305	0.092	0.092	0.000	0.000	0.000	0.000
87	C	127	TYR	0	-0.015	-0.027	15.511	-0.018	-0.018	0.000	0.000	0.000	0.000
88	C	128	THR	0	-0.011	0.004	21.318	0.017	0.017	0.000	0.000	0.000	0.000
89	C	129	PRO	0	-0.004	0.001	25.066	-0.002	-0.002	0.000	0.000	0.000	0.000
90	C	130	GLY	0	-0.010	0.007	27.746	-0.006	-0.006	0.000	0.000	0.000	0.000
91	C	131	PRO	0	-0.035	-0.028	29.567	0.006	0.006	0.000	0.000	0.000	0.000
92	C	132	GLY	0	0.003	-0.011	29.841	0.000	0.000	0.000	0.000	0.000	0.000
93	C	133	VAL	0	-0.050	-0.036	24.356	-0.009	-0.009	0.000	0.000	0.000	0.000
94	C	134	ARG	1	0.816	0.913	22.673	0.248	0.248	0.000	0.000	0.000	0.000
95	C	135	TYR	0	0.048	0.006	22.043	-0.029	-0.029	0.000	0.000	0.000	0.000
96	C	136	PRO	0	0.011	0.017	17.552	0.016	0.016	0.000	0.000	0.000	0.000
97	C	137	LEU	0	0.009	-0.012	19.504	0.021	0.021	0.000	0.000	0.000	0.000
98	C	138	THR	0	-0.010	-0.022	14.127	0.009	0.009	0.000	0.000	0.000	0.000
99	C	139	PHE	0	0.004	-0.002	16.982	-0.030	-0.030	0.000	0.000	0.000	0.000
100	C	140	GLY	0	0.024	-0.004	15.501	-0.053	-0.053	0.000	0.000	0.000	0.000
101	C	141	TRP	0	-0.019	-0.009	9.527	-0.135	-0.135	0.000	0.000	0.000	0.000
102	C	142	CYS	0	-0.081	-0.037	13.909	0.117	0.117	0.000	0.000	0.000	0.000
103	C	143	TYR	0	-0.010	-0.015	11.879	0.072	0.072	0.000	0.000	0.000	0.000
104	C	144	LYS	1	0.873	0.929	16.390	0.294	0.294	0.000	0.000	0.000	0.000
105	C	145	LEU	0	0.006	0.022	18.195	0.003	0.003	0.000	0.000	0.000	0.000
106	C	146	VAL	0	-0.017	-0.020	21.413	0.019	0.019	0.000	0.000	0.000	0.000
107	C	147	PRO	0	0.004	0.006	24.630	0.000	0.000	0.000	0.000	0.000	0.000
108	C	148	VAL	0	-0.042	-0.005	25.193	0.011	0.011	0.000	0.000	0.000	0.000
109	C	179	GLU	-1	-0.769	-0.883	28.435	-0.192	-0.192	0.000	0.000	0.000	0.000
110	C	180	VAL	0	0.036	0.021	26.408	-0.012	-0.012	0.000	0.000	0.000	0.000
111	C	181	LEU	0	0.000	0.016	23.198	0.002	0.002	0.000	0.000	0.000	0.000
112	C	182	GLU	-1	-0.772	-0.875	21.124	-0.208	-0.208	0.000	0.000	0.000	0.000
113	C	183	TRP	0	0.016	0.006	14.837	0.016	0.016	0.000	0.000	0.000	0.000
114	C	184	ARG	1	0.779	0.870	18.433	0.260	0.260	0.000	0.000	0.000	0.000
115	C	185	PHE	0	0.002	-0.011	14.112	-0.012	-0.012	0.000	0.000	0.000	0.000
116	C	186	ASP	-1	-0.838	-0.925	17.538	-0.255	-0.255	0.000	0.000	0.000	0.000
117	C	187	SER	0	0.032	0.007	18.050	-0.036	-0.036	0.000	0.000	0.000	0.000
118	C	188	ARG	1	0.876	0.945	19.023	0.244	0.244	0.000	0.000	0.000	0.000
119	C	189	LEU	0	0.022	0.008	18.643	0.015	0.015	0.000	0.000	0.000	0.000
120	C	190	ALA	0	-0.001	0.007	17.095	-0.033	-0.033	0.000	0.000	0.000	0.000
121	C	191	PHE	0	-0.043	-0.020	18.801	0.008	0.008	0.000	0.000	0.000	0.000
122	C	192	HIS	0	0.008	-0.002	22.479	0.028	0.028	0.000	0.000	0.000	0.000
123	C	193	HIS	0	-0.023	0.002	21.654	0.001	0.001	0.000	0.000	0.000	0.000
124	C	194	VAL	0	0.035	0.015	23.749	0.010	0.010	0.000	0.000	0.000	0.000
125	C	195	ALA	0	0.014	0.007	23.123	0.022	0.022	0.000	0.000	0.000	0.000
126	C	196	ARG	1	0.885	0.950	25.046	0.307	0.307	0.000	0.000	0.000	0.000
127	C	197	GLU	-1	-0.875	-0.926	26.999	-0.217	-0.217	0.000	0.000	0.000	0.000
128	C	198	LEU	0	-0.024	-0.027	27.658	0.014	0.014	0.000	0.000	0.000	0.000
129	C	199	HIS	1	0.813	0.890	27.788	0.239	0.239	0.000	0.000	0.000	0.000
130	C	200	PRO	0	0.043	0.024	28.500	-0.017	-0.017	0.000	0.000	0.000	0.000
131	C	201	GLU	-1	-0.809	-0.883	29.902	-0.227	-0.227	0.000	0.000	0.000	0.000
132	C	202	TYR	0	-0.032	-0.017	25.600	-0.004	-0.004	0.000	0.000	0.000	0.000
133	C	203	PHE	0	-0.052	-0.005	22.131	-0.014	-0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:9:SER)