FMO DATABASE

FMODB ID: YZNJ2

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1248210.41662
FMO2-HF: Nuclear repulsion	1193412.205382
FMO2-HF: Total energy	-54798.211238
FMO2-MP2: Total energy	-54960.947961

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.
-11.972	-7.995	0.464	-0.412	-4.031	0.007

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 : 0.054 / 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	C	11	ILE	0	0.020	0.010	3.185	-4.720	-3.876	0.288	0.700	-1.832	0.007
4	C	12	GLY	0	0.002	-0.010	3.559	-1.672	-0.620	0.012	-0.526	-0.539	0.001
5	C	13	TRP	0	0.037	0.004	4.500	-0.383	-0.127	-0.001	-0.044	-0.212	0.000
6	C	14	PRO	0	-0.003	-0.011	6.142	-0.249	-0.249	0.000	0.000	0.000	0.000
7	C	15	ALA	0	0.040	0.034	8.369	-0.124	-0.124	0.000	0.000	0.000	0.000
8	C	16	VAL	0	-0.020	-0.014	6.425	-0.015	-0.015	0.000	0.000	0.000	0.000
9	C	17	ARG	1	0.927	0.989	9.554	-0.443	-0.443	0.000	0.000	0.000	0.000
10	C	18	GLU	-1	-0.910	-0.972	11.408	0.167	0.167	0.000	0.000	0.000	0.000
11	C	19	ARG	1	0.955	0.979	10.014	0.488	0.488	0.000	0.000	0.000	0.000
12	C	20	MET	0	-0.027	0.003	12.163	-0.014	-0.014	0.000	0.000	0.000	0.000
13	C	21	ARG	1	0.924	0.964	14.959	-0.092	-0.092	0.000	0.000	0.000	0.000
14	C	22	ARG	1	0.869	0.938	17.332	0.045	0.045	0.000	0.000	0.000	0.000
15	C	23	ALA	0	-0.001	0.017	18.244	0.005	0.005	0.000	0.000	0.000	0.000
16	C	24	GLU	-1	-0.925	-0.959	19.913	-0.140	-0.140	0.000	0.000	0.000	0.000
17	C	57	TRP	0	-0.049	-0.039	33.420	0.001	0.001	0.000	0.000	0.000	0.000
18	C	58	LEU	0	-0.023	-0.026	35.483	0.000	0.000	0.000	0.000	0.000	0.000
19	C	59	GLU	-1	-0.914	-0.940	29.018	-0.154	-0.154	0.000	0.000	0.000	0.000
20	C	60	ALA	0	-0.041	-0.016	29.829	0.007	0.007	0.000	0.000	0.000	0.000
21	C	61	GLN	0	-0.013	-0.020	30.140	-0.010	-0.010	0.000	0.000	0.000	0.000
22	C	62	GLU	-1	-1.013	-0.999	25.474	-0.205	-0.205	0.000	0.000	0.000	0.000
23	C	63	GLU	-1	-0.940	-0.962	28.827	-0.118	-0.118	0.000	0.000	0.000	0.000
24	C	64	GLU	-1	-0.943	-0.969	27.689	-0.165	-0.165	0.000	0.000	0.000	0.000
25	C	65	GLU	-1	-0.986	-0.984	26.578	-0.146	-0.146	0.000	0.000	0.000	0.000
26	C	66	VAL	0	-0.032	-0.033	26.942	-0.015	-0.015	0.000	0.000	0.000	0.000
27	C	67	GLY	0	-0.025	-0.009	27.093	0.000	0.000	0.000	0.000	0.000	0.000
28	C	68	PHE	0	-0.002	-0.002	22.076	-0.010	-0.010	0.000	0.000	0.000	0.000
29	C	69	PRO	0	0.004	0.011	21.144	0.002	0.002	0.000	0.000	0.000	0.000
30	C	70	VAL	0	0.049	0.018	20.030	-0.033	-0.033	0.000	0.000	0.000	0.000
31	C	71	THR	0	-0.045	-0.029	16.330	0.011	0.011	0.000	0.000	0.000	0.000
32	C	72	PRO	0	0.016	-0.010	18.611	-0.018	-0.018	0.000	0.000	0.000	0.000
33	C	73	GLN	0	0.009	-0.003	18.827	0.009	0.009	0.000	0.000	0.000	0.000
34	C	74	VAL	0	-0.037	0.004	13.387	0.001	0.001	0.000	0.000	0.000	0.000
35	C	75	PRO	0	0.015	0.027	13.451	-0.008	-0.008	0.000	0.000	0.000	0.000
36	C	76	LEU	0	-0.018	-0.007	13.483	-0.113	-0.113	0.000	0.000	0.000	0.000
37	C	77	ARG	1	0.872	0.935	9.429	1.108	1.108	0.000	0.000	0.000	0.000
38	C	78	PRO	0	0.087	0.052	13.867	-0.100	-0.100	0.000	0.000	0.000	0.000
39	C	79	MET	0	-0.007	0.006	8.710	-0.055	-0.055	0.000	0.000	0.000	0.000
40	C	80	THR	0	0.007	0.003	11.951	0.122	0.122	0.000	0.000	0.000	0.000
41	C	81	TYR	0	0.011	-0.033	12.935	-0.099	-0.099	0.000	0.000	0.000	0.000
42	C	82	LYS	1	0.921	0.955	10.448	0.530	0.530	0.000	0.000	0.000	0.000
43	C	83	ALA	0	-0.005	0.018	8.733	-0.055	-0.055	0.000	0.000	0.000	0.000
44	C	84	ALA	0	0.062	0.025	8.710	-0.289	-0.289	0.000	0.000	0.000	0.000
45	C	85	VAL	0	0.031	0.051	10.720	-0.009	-0.009	0.000	0.000	0.000	0.000
46	C	86	ASP	-1	-0.865	-0.937	7.130	-0.768	-0.768	0.000	0.000	0.000	0.000
47	C	87	LEU	0	-0.012	0.008	4.899	-0.037	-0.037	0.000	0.000	0.000	0.000
48	C	88	SER	0	-0.006	-0.047	6.981	0.290	0.290	0.000	0.000	0.000	0.000
49	C	89	HIS	0	-0.010	-0.020	9.858	0.216	0.216	0.000	0.000	0.000	0.000
50	C	90	PHE	0	0.022	0.030	4.038	0.096	0.509	0.020	-0.140	-0.293	0.000
51	C	91	LEU	0	0.000	-0.018	6.391	0.412	0.412	0.000	0.000	0.000	0.000
52	C	92	LYS	1	0.894	0.972	8.641	0.227	0.227	0.000	0.000	0.000	0.000
53	C	93	GLU	-1	-0.991	-1.006	9.464	0.320	0.320	0.000	0.000	0.000	0.000
54	C	94	LYS	1	0.867	0.942	7.020	-1.454	-1.454	0.000	0.000	0.000	0.000
55	C	95	GLY	0	0.031	0.029	10.266	0.024	0.024	0.000	0.000	0.000	0.000
56	C	96	GLY	0	-0.070	-0.063	11.401	0.058	0.058	0.000	0.000	0.000	0.000
57	C	97	LEU	0	0.026	0.012	12.113	-0.024	-0.024	0.000	0.000	0.000	0.000
58	C	98	GLU	-1	-0.883	-0.953	14.080	-0.139	-0.139	0.000	0.000	0.000	0.000
59	C	99	GLY	0	0.010	0.003	16.704	0.031	0.031	0.000	0.000	0.000	0.000
60	C	100	LEU	0	-0.082	-0.019	15.777	0.013	0.013	0.000	0.000	0.000	0.000
61	C	101	ILE	0	0.036	0.007	19.064	-0.023	-0.023	0.000	0.000	0.000	0.000
62	C	102	HIS	0	-0.070	-0.047	18.245	0.017	0.017	0.000	0.000	0.000	0.000
63	C	103	SER	0	0.058	0.023	19.634	0.012	0.012	0.000	0.000	0.000	0.000
64	C	104	GLN	0	0.036	0.011	19.204	-0.003	-0.003	0.000	0.000	0.000	0.000
65	C	105	ARG	1	1.010	1.013	18.463	0.217	0.217	0.000	0.000	0.000	0.000
66	C	106	ARG	1	0.877	0.934	16.182	0.125	0.125	0.000	0.000	0.000	0.000
67	C	107	GLN	0	0.032	0.019	14.489	0.004	0.004	0.000	0.000	0.000	0.000
68	C	108	ASP	-1	-0.833	-0.907	13.846	-0.495	-0.495	0.000	0.000	0.000	0.000
69	C	109	ILE	0	-0.096	-0.042	11.196	-0.080	-0.080	0.000	0.000	0.000	0.000
70	C	110	LEU	0	-0.045	-0.018	8.529	-0.148	-0.148	0.000	0.000	0.000	0.000
71	C	111	ASP	-1	-0.766	-0.907	9.351	-0.990	-0.990	0.000	0.000	0.000	0.000
72	C	112	LEU	0	0.020	0.006	10.759	-0.127	-0.127	0.000	0.000	0.000	0.000
73	C	113	TRP	0	-0.018	0.010	2.921	-0.940	-0.112	0.138	-0.256	-0.710	-0.001
74	C	114	ILE	0	-0.006	0.028	5.057	-0.433	-0.433	0.000	0.000	0.000	0.000
75	C	115	TYR	0	0.008	0.012	7.050	-0.095	-0.095	0.000	0.000	0.000	0.000
76	C	116	HIS	0	0.013	-0.004	8.427	-0.021	-0.021	0.000	0.000	0.000	0.000
77	C	117	THR	0	-0.133	-0.108	3.508	-0.661	-0.332	0.007	-0.098	-0.238	0.000
78	C	118	GLN	0	-0.049	-0.042	4.108	-1.225	-0.970	0.000	-0.048	-0.207	0.000
79	C	119	GLY	0	0.009	0.025	6.997	0.242	0.242	0.000	0.000	0.000	0.000
80	C	120	TYR	0	-0.054	-0.036	7.506	0.279	0.279	0.000	0.000	0.000	0.000
81	C	121	PHE	0	0.057	0.033	11.296	-0.037	-0.037	0.000	0.000	0.000	0.000
82	C	122	PRO	0	-0.011	0.003	13.236	-0.045	-0.045	0.000	0.000	0.000	0.000
83	C	123	ASP	-1	-0.888	-0.947	14.298	-0.480	-0.480	0.000	0.000	0.000	0.000
84	C	124	TRP	0	0.009	-0.009	9.935	0.052	0.052	0.000	0.000	0.000	0.000
85	C	125	GLN	0	-0.008	0.019	12.542	0.095	0.095	0.000	0.000	0.000	0.000
86	C	126	ASN	0	0.028	0.020	15.638	0.061	0.061	0.000	0.000	0.000	0.000
87	C	127	TYR	0	-0.005	-0.014	15.956	-0.009	-0.009	0.000	0.000	0.000	0.000
88	C	128	THR	0	-0.005	0.004	21.558	0.010	0.010	0.000	0.000	0.000	0.000
89	C	129	PRO	0	-0.008	0.005	25.182	-0.001	-0.001	0.000	0.000	0.000	0.000
90	C	130	GLY	0	-0.036	0.006	27.750	0.004	0.004	0.000	0.000	0.000	0.000
91	C	131	PRO	0	-0.002	-0.030	29.419	0.001	0.001	0.000	0.000	0.000	0.000
92	C	132	GLY	0	0.031	-0.003	30.121	0.001	0.001	0.000	0.000	0.000	0.000
93	C	133	VAL	0	-0.029	-0.023	24.379	-0.006	-0.006	0.000	0.000	0.000	0.000
94	C	134	ARG	1	0.782	0.900	22.952	0.178	0.178	0.000	0.000	0.000	0.000
95	C	135	TYR	0	0.059	0.001	22.292	-0.013	-0.013	0.000	0.000	0.000	0.000
96	C	136	PRO	0	0.003	0.029	17.832	0.003	0.003	0.000	0.000	0.000	0.000
97	C	137	LEU	0	0.036	-0.006	19.768	0.020	0.020	0.000	0.000	0.000	0.000
98	C	138	THR	0	-0.017	-0.030	14.753	0.020	0.020	0.000	0.000	0.000	0.000
99	C	139	PHE	0	-0.024	0.005	17.257	-0.019	-0.019	0.000	0.000	0.000	0.000
100	C	140	GLY	0	0.061	0.001	15.218	-0.032	-0.032	0.000	0.000	0.000	0.000
101	C	141	TRP	0	-0.032	-0.021	9.939	-0.079	-0.079	0.000	0.000	0.000	0.000
102	C	142	CYS	0	-0.060	-0.029	13.772	0.092	0.092	0.000	0.000	0.000	0.000
103	C	143	TYR	0	-0.017	-0.003	11.597	0.092	0.092	0.000	0.000	0.000	0.000
104	C	144	LYS	1	0.848	0.907	16.369	0.155	0.155	0.000	0.000	0.000	0.000
105	C	145	LEU	0	0.013	0.021	18.687	0.014	0.014	0.000	0.000	0.000	0.000
106	C	146	VAL	0	-0.017	-0.020	21.877	0.010	0.010	0.000	0.000	0.000	0.000
107	C	147	PRO	0	0.013	0.004	24.812	0.003	0.003	0.000	0.000	0.000	0.000
108	C	148	VAL	0	-0.070	-0.026	25.420	0.012	0.012	0.000	0.000	0.000	0.000
109	C	179	GLU	-1	-0.798	-0.893	29.123	-0.127	-0.127	0.000	0.000	0.000	0.000
110	C	180	VAL	0	0.050	0.037	26.315	-0.012	-0.012	0.000	0.000	0.000	0.000
111	C	181	LEU	0	-0.023	0.014	23.679	0.007	0.007	0.000	0.000	0.000	0.000
112	C	182	GLU	-1	-0.758	-0.870	21.249	-0.099	-0.099	0.000	0.000	0.000	0.000
113	C	183	TRP	0	0.033	0.024	15.365	0.009	0.009	0.000	0.000	0.000	0.000
114	C	184	ARG	1	0.769	0.877	18.576	0.139	0.139	0.000	0.000	0.000	0.000
115	C	185	PHE	0	-0.004	-0.009	13.405	-0.014	-0.014	0.000	0.000	0.000	0.000
116	C	186	ASP	-1	-0.847	-0.921	17.197	-0.124	-0.124	0.000	0.000	0.000	0.000
117	C	187	SER	0	0.059	0.019	17.579	-0.023	-0.023	0.000	0.000	0.000	0.000
118	C	188	ARG	1	0.968	0.993	18.594	0.121	0.121	0.000	0.000	0.000	0.000
119	C	189	LEU	0	0.026	0.018	18.644	0.004	0.004	0.000	0.000	0.000	0.000
120	C	190	ALA	0	0.010	0.018	16.598	-0.025	-0.025	0.000	0.000	0.000	0.000
121	C	191	PHE	0	-0.048	-0.006	18.412	0.002	0.002	0.000	0.000	0.000	0.000
122	C	192	HIS	0	-0.062	-0.030	22.073	0.009	0.009	0.000	0.000	0.000	0.000
123	C	193	HIS	0	-0.016	-0.008	21.478	0.003	0.003	0.000	0.000	0.000	0.000
124	C	194	VAL	0	0.045	0.012	23.691	0.007	0.007	0.000	0.000	0.000	0.000
125	C	195	ALA	0	0.001	0.001	23.361	0.014	0.014	0.000	0.000	0.000	0.000
126	C	196	ARG	1	0.931	0.973	25.281	0.223	0.223	0.000	0.000	0.000	0.000
127	C	197	GLU	-1	-0.893	-0.951	26.925	-0.131	-0.131	0.000	0.000	0.000	0.000
128	C	198	LEU	0	-0.047	-0.033	27.381	0.008	0.008	0.000	0.000	0.000	0.000
129	C	199	HIS	1	0.837	0.933	27.897	0.186	0.186	0.000	0.000	0.000	0.000
130	C	200	PRO	0	0.058	0.031	28.675	-0.015	-0.015	0.000	0.000	0.000	0.000
131	C	201	GLU	-1	-0.824	-0.924	29.997	-0.174	-0.174	0.000	0.000	0.000	0.000
132	C	202	TYR	0	-0.068	-0.030	25.623	-0.006	-0.006	0.000	0.000	0.000	0.000
133	C	203	PHE	0	-0.078	-0.017	22.454	-0.018	-0.018	0.000	0.000	0.000	0.000

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