FMO DATABASE

FMODB ID: V5KJ1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1248015.588332
FMO2-HF: Nuclear repulsion	1193216.247502
FMO2-HF: Total energy	-54799.34083
FMO2-MP2: Total energy	-54961.98796

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.
-10.31	-4.289	0.138	-2.476	-3.683	0.001

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 : 0.047 / q_NPA : 0.012

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	0.034	0.014	3.743	-5.642	-2.745	-0.001	-1.364	-1.532	0.002
4	C	12	GLY	0	0.001	-0.010	3.518	-1.492	-0.428	0.013	-0.532	-0.546	0.001
5	C	13	TRP	0	0.034	0.011	4.428	0.034	0.262	-0.001	-0.040	-0.187	0.000
6	C	14	PRO	0	0.026	0.008	6.143	0.081	0.081	0.000	0.000	0.000	0.000
7	C	15	ALA	0	0.018	0.019	8.340	0.008	0.008	0.000	0.000	0.000	0.000
8	C	16	VAL	0	-0.028	-0.027	7.061	0.100	0.100	0.000	0.000	0.000	0.000
9	C	17	ARG	1	0.850	0.927	9.542	0.061	0.061	0.000	0.000	0.000	0.000
10	C	18	GLU	-1	-0.766	-0.853	11.419	-0.062	-0.062	0.000	0.000	0.000	0.000
11	C	19	ARG	1	0.953	0.978	10.135	0.850	0.850	0.000	0.000	0.000	0.000
12	C	20	MET	0	-0.026	0.006	11.969	-0.011	-0.011	0.000	0.000	0.000	0.000
13	C	21	ARG	1	0.866	0.912	14.977	0.175	0.175	0.000	0.000	0.000	0.000
14	C	22	ARG	1	0.858	0.933	17.329	0.211	0.211	0.000	0.000	0.000	0.000
15	C	23	ALA	0	0.010	0.024	18.249	0.021	0.021	0.000	0.000	0.000	0.000
16	C	24	GLU	-1	-0.853	-0.905	19.923	-0.262	-0.262	0.000	0.000	0.000	0.000
17	C	57	TRP	0	-0.057	-0.042	33.738	0.001	0.001	0.000	0.000	0.000	0.000
18	C	58	LEU	0	-0.021	-0.024	35.462	0.002	0.002	0.000	0.000	0.000	0.000
19	C	59	GLU	-1	-0.895	-0.935	28.914	-0.211	-0.211	0.000	0.000	0.000	0.000
20	C	60	ALA	0	-0.044	-0.016	29.795	0.011	0.011	0.000	0.000	0.000	0.000
21	C	61	GLN	0	-0.032	-0.025	30.128	-0.014	-0.014	0.000	0.000	0.000	0.000
22	C	62	GLU	-1	-0.977	-0.984	25.313	-0.274	-0.274	0.000	0.000	0.000	0.000
23	C	63	GLU	-1	-0.965	-0.972	28.923	-0.148	-0.148	0.000	0.000	0.000	0.000
24	C	64	GLU	-1	-0.958	-0.987	27.679	-0.204	-0.204	0.000	0.000	0.000	0.000
25	C	65	GLU	-1	-0.984	-0.975	26.482	-0.173	-0.173	0.000	0.000	0.000	0.000
26	C	66	VAL	0	-0.032	-0.035	26.923	-0.017	-0.017	0.000	0.000	0.000	0.000
27	C	67	GLY	0	-0.012	-0.001	27.089	0.002	0.002	0.000	0.000	0.000	0.000
28	C	68	PHE	0	0.000	-0.003	22.285	-0.014	-0.014	0.000	0.000	0.000	0.000
29	C	69	PRO	0	-0.006	0.012	20.972	0.008	0.008	0.000	0.000	0.000	0.000
30	C	70	VAL	0	0.042	0.011	19.952	-0.038	-0.038	0.000	0.000	0.000	0.000
31	C	71	THR	0	-0.029	-0.014	16.104	0.017	0.017	0.000	0.000	0.000	0.000
32	C	72	PRO	0	-0.002	-0.019	18.644	-0.014	-0.014	0.000	0.000	0.000	0.000
33	C	73	GLN	0	-0.001	-0.005	18.842	0.015	0.015	0.000	0.000	0.000	0.000
34	C	74	VAL	0	-0.019	-0.002	13.348	0.008	0.008	0.000	0.000	0.000	0.000
35	C	75	PRO	0	0.009	0.027	13.793	-0.022	-0.022	0.000	0.000	0.000	0.000
36	C	76	LEU	0	-0.002	0.002	13.085	-0.121	-0.121	0.000	0.000	0.000	0.000
37	C	77	ARG	1	0.818	0.903	8.770	1.215	1.215	0.000	0.000	0.000	0.000
38	C	78	PRO	0	0.084	0.048	13.570	-0.119	-0.119	0.000	0.000	0.000	0.000
39	C	79	MET	0	-0.020	0.011	8.569	-0.023	-0.023	0.000	0.000	0.000	0.000
40	C	80	THR	0	0.003	0.001	11.733	0.159	0.159	0.000	0.000	0.000	0.000
41	C	81	TYR	0	0.025	-0.007	12.811	-0.102	-0.102	0.000	0.000	0.000	0.000
42	C	82	LYS	1	0.858	0.906	9.489	0.399	0.399	0.000	0.000	0.000	0.000
43	C	83	ALA	0	0.007	0.023	8.587	-0.020	-0.020	0.000	0.000	0.000	0.000
44	C	84	ALA	0	0.062	0.024	8.551	-0.279	-0.279	0.000	0.000	0.000	0.000
45	C	85	VAL	0	0.034	0.041	10.925	0.001	0.001	0.000	0.000	0.000	0.000
46	C	86	ASP	-1	-0.838	-0.899	6.954	-0.626	-0.626	0.000	0.000	0.000	0.000
47	C	87	LEU	0	0.006	0.016	4.720	0.068	0.119	-0.001	-0.005	-0.045	0.000
48	C	88	SER	0	-0.015	-0.026	7.383	0.249	0.249	0.000	0.000	0.000	0.000
49	C	89	HIS	0	-0.022	-0.030	10.331	0.177	0.177	0.000	0.000	0.000	0.000
50	C	90	PHE	0	0.018	0.024	4.980	0.635	0.635	0.000	0.000	0.000	0.000
51	C	91	LEU	0	0.018	-0.010	6.527	0.236	0.236	0.000	0.000	0.000	0.000
52	C	92	LYS	1	0.805	0.921	9.211	0.238	0.238	0.000	0.000	0.000	0.000
53	C	93	GLU	-1	-0.913	-0.951	9.988	0.664	0.664	0.000	0.000	0.000	0.000
54	C	94	LYS	1	0.785	0.883	7.916	-1.075	-1.075	0.000	0.000	0.000	0.000
55	C	95	GLY	0	0.025	0.033	11.207	-0.003	-0.003	0.000	0.000	0.000	0.000
56	C	96	GLY	0	-0.044	-0.053	11.685	-0.021	-0.021	0.000	0.000	0.000	0.000
57	C	97	LEU	0	-0.007	-0.001	11.582	-0.023	-0.023	0.000	0.000	0.000	0.000
58	C	98	GLU	-1	-0.798	-0.903	13.936	-0.190	-0.190	0.000	0.000	0.000	0.000
59	C	99	GLY	0	-0.006	-0.006	16.868	0.026	0.026	0.000	0.000	0.000	0.000
60	C	100	LEU	0	-0.072	-0.011	15.211	0.014	0.014	0.000	0.000	0.000	0.000
61	C	101	ILE	0	0.028	0.007	18.700	-0.019	-0.019	0.000	0.000	0.000	0.000
62	C	102	HIS	0	-0.030	-0.029	18.023	0.008	0.008	0.000	0.000	0.000	0.000
63	C	103	SER	0	0.005	-0.030	19.309	0.017	0.017	0.000	0.000	0.000	0.000
64	C	104	GLN	0	0.027	0.000	18.901	-0.013	-0.013	0.000	0.000	0.000	0.000
65	C	105	ARG	1	0.979	1.002	18.407	0.334	0.334	0.000	0.000	0.000	0.000
66	C	106	ARG	1	0.831	0.925	16.223	0.243	0.243	0.000	0.000	0.000	0.000
67	C	107	GLN	0	0.032	0.007	14.356	-0.036	-0.036	0.000	0.000	0.000	0.000
68	C	108	ASP	-1	-0.796	-0.884	13.709	-0.630	-0.630	0.000	0.000	0.000	0.000
69	C	109	ILE	0	-0.079	-0.044	11.508	-0.111	-0.111	0.000	0.000	0.000	0.000
70	C	110	LEU	0	-0.033	-0.011	8.595	-0.205	-0.205	0.000	0.000	0.000	0.000
71	C	111	ASP	-1	-0.760	-0.885	9.343	-1.241	-1.241	0.000	0.000	0.000	0.000
72	C	112	LEU	0	0.020	0.005	10.856	-0.131	-0.131	0.000	0.000	0.000	0.000
73	C	113	TRP	0	-0.013	0.005	3.111	-1.012	-0.044	0.114	-0.323	-0.759	-0.002
74	C	114	ILE	0	-0.011	0.002	4.834	-0.435	-0.435	0.000	0.000	0.000	0.000
75	C	115	TYR	0	0.025	0.023	7.259	-0.080	-0.080	0.000	0.000	0.000	0.000
76	C	116	HIS	0	0.002	-0.007	8.421	0.032	0.032	0.000	0.000	0.000	0.000
77	C	117	THR	0	-0.111	-0.079	3.567	-0.873	-0.466	0.007	-0.117	-0.297	0.000
78	C	118	GLN	0	-0.036	-0.026	3.839	-1.235	-0.829	0.007	-0.095	-0.317	0.000
79	C	119	GLY	0	0.037	0.035	6.394	0.329	0.329	0.000	0.000	0.000	0.000
80	C	120	TYR	0	-0.048	-0.036	7.208	0.170	0.170	0.000	0.000	0.000	0.000
81	C	121	PHE	0	0.058	0.031	11.068	-0.055	-0.055	0.000	0.000	0.000	0.000
82	C	122	PRO	0	-0.011	0.003	13.345	-0.049	-0.049	0.000	0.000	0.000	0.000
83	C	123	ASP	-1	-0.878	-0.945	14.470	-0.558	-0.558	0.000	0.000	0.000	0.000
84	C	124	TRP	0	0.003	-0.013	9.882	0.075	0.075	0.000	0.000	0.000	0.000
85	C	125	GLN	0	0.006	0.022	12.592	0.135	0.135	0.000	0.000	0.000	0.000
86	C	126	ASN	0	0.018	0.019	15.651	0.067	0.067	0.000	0.000	0.000	0.000
87	C	127	TYR	0	-0.023	-0.041	15.555	0.007	0.007	0.000	0.000	0.000	0.000
88	C	128	THR	0	0.001	0.004	21.483	0.012	0.012	0.000	0.000	0.000	0.000
89	C	129	PRO	0	-0.016	0.003	25.113	-0.005	-0.005	0.000	0.000	0.000	0.000
90	C	130	GLY	0	-0.039	0.012	27.653	0.006	0.006	0.000	0.000	0.000	0.000
91	C	131	PRO	0	-0.003	-0.030	29.244	0.003	0.003	0.000	0.000	0.000	0.000
92	C	132	GLY	0	0.028	0.000	29.859	0.004	0.004	0.000	0.000	0.000	0.000
93	C	133	VAL	0	-0.044	-0.034	24.389	-0.010	-0.010	0.000	0.000	0.000	0.000
94	C	134	ARG	1	0.805	0.910	22.760	0.234	0.234	0.000	0.000	0.000	0.000
95	C	135	TYR	0	0.043	-0.002	22.139	-0.017	-0.017	0.000	0.000	0.000	0.000
96	C	136	PRO	0	0.011	0.026	17.756	0.002	0.002	0.000	0.000	0.000	0.000
97	C	137	LEU	0	0.023	-0.009	19.698	0.028	0.028	0.000	0.000	0.000	0.000
98	C	138	THR	0	-0.003	-0.016	14.702	0.025	0.025	0.000	0.000	0.000	0.000
99	C	139	PHE	0	-0.009	0.005	17.298	-0.019	-0.019	0.000	0.000	0.000	0.000
100	C	140	GLY	0	0.067	0.003	15.162	-0.031	-0.031	0.000	0.000	0.000	0.000
101	C	141	TRP	0	-0.040	-0.016	9.738	-0.074	-0.074	0.000	0.000	0.000	0.000
102	C	142	CYS	0	-0.068	-0.042	14.061	0.095	0.095	0.000	0.000	0.000	0.000
103	C	143	TYR	0	-0.002	-0.007	11.872	0.078	0.078	0.000	0.000	0.000	0.000
104	C	144	LYS	1	0.862	0.917	16.450	0.190	0.190	0.000	0.000	0.000	0.000
105	C	145	LEU	0	0.011	0.020	18.299	0.010	0.010	0.000	0.000	0.000	0.000
106	C	146	VAL	0	-0.007	-0.017	21.567	0.019	0.019	0.000	0.000	0.000	0.000
107	C	147	PRO	0	0.005	0.004	24.644	-0.002	-0.002	0.000	0.000	0.000	0.000
108	C	148	VAL	0	-0.060	-0.022	25.027	0.015	0.015	0.000	0.000	0.000	0.000
109	C	179	GLU	-1	-0.796	-0.896	28.808	-0.176	-0.176	0.000	0.000	0.000	0.000
110	C	180	VAL	0	0.043	0.027	26.254	-0.015	-0.015	0.000	0.000	0.000	0.000
111	C	181	LEU	0	-0.013	0.019	23.269	0.010	0.010	0.000	0.000	0.000	0.000
112	C	182	GLU	-1	-0.764	-0.877	21.007	-0.177	-0.177	0.000	0.000	0.000	0.000
113	C	183	TRP	0	0.028	0.018	14.928	0.015	0.015	0.000	0.000	0.000	0.000
114	C	184	ARG	1	0.768	0.876	18.352	0.196	0.196	0.000	0.000	0.000	0.000
115	C	185	PHE	0	0.002	-0.003	13.916	-0.011	-0.011	0.000	0.000	0.000	0.000
116	C	186	ASP	-1	-0.829	-0.923	17.648	-0.139	-0.139	0.000	0.000	0.000	0.000
117	C	187	SER	0	0.040	0.015	18.092	-0.021	-0.021	0.000	0.000	0.000	0.000
118	C	188	ARG	1	0.904	0.968	19.110	0.131	0.131	0.000	0.000	0.000	0.000
119	C	189	LEU	0	0.021	0.015	18.999	0.006	0.006	0.000	0.000	0.000	0.000
120	C	190	ALA	0	-0.003	0.010	16.944	-0.027	-0.027	0.000	0.000	0.000	0.000
121	C	191	PHE	0	-0.045	-0.026	18.575	0.005	0.005	0.000	0.000	0.000	0.000
122	C	192	HIS	0	-0.019	-0.019	22.169	0.016	0.016	0.000	0.000	0.000	0.000
123	C	193	HIS	0	-0.023	-0.007	21.842	0.003	0.003	0.000	0.000	0.000	0.000
124	C	194	VAL	0	0.040	0.005	23.807	0.007	0.007	0.000	0.000	0.000	0.000
125	C	195	ALA	0	0.007	0.008	23.358	0.014	0.014	0.000	0.000	0.000	0.000
126	C	196	ARG	1	0.928	0.973	25.268	0.234	0.234	0.000	0.000	0.000	0.000
127	C	197	GLU	-1	-0.877	-0.926	26.991	-0.144	-0.144	0.000	0.000	0.000	0.000
128	C	198	LEU	0	-0.036	-0.033	27.606	0.008	0.008	0.000	0.000	0.000	0.000
129	C	199	HIS	1	0.807	0.898	27.975	0.210	0.210	0.000	0.000	0.000	0.000
130	C	200	PRO	0	0.069	0.042	28.774	-0.015	-0.015	0.000	0.000	0.000	0.000
131	C	201	GLU	-1	-0.806	-0.866	30.167	-0.200	-0.200	0.000	0.000	0.000	0.000
132	C	202	TYR	0	-0.042	-0.019	25.872	-0.008	-0.008	0.000	0.000	0.000	0.000
133	C	203	PHE	0	-0.103	-0.063	22.454	-0.015	-0.015	0.000	0.000	0.000	0.000

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