FMO DATABASE

FMODB ID: R5358

Calculation Name: 1E57-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1E57

Chain ID: A

ChEMBL ID:

UniProt ID: P36351

Base Structure: X-ray

Registration Date: 2023-06-21

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	160
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1391318.562534
FMO2-HF: Nuclear repulsion	1332265.920543
FMO2-HF: Total energy	-59052.641991
FMO2-MP2: Total energy	-59227.438079

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(A:29:SER)

Summations of interaction energy for fragment #1(A:29: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.
-4.687	0.675	0.257	-2.611	-3.01	0.015

Interaction energy analysis for fragmet #1(A:29:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.016

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	A	31	ALA	0	-0.057	-0.001	3.852	1.116	3.148	-0.010	-1.074	-0.949	0.003
4	A	32	ILE	0	0.015	0.005	6.253	-0.359	-0.359	0.000	0.000	0.000	0.000
5	A	33	VAL	0	-0.008	-0.012	9.334	-0.007	-0.007	0.000	0.000	0.000	0.000
6	A	34	LEU	0	0.041	0.012	12.771	0.060	0.060	0.000	0.000	0.000	0.000
7	A	35	PRO	0	-0.018	-0.011	15.105	-0.039	-0.039	0.000	0.000	0.000	0.000
8	A	36	PHE	0	0.018	0.030	18.118	0.035	0.035	0.000	0.000	0.000	0.000
9	A	37	GLN	0	-0.028	-0.060	21.127	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	38	PHE	0	-0.025	-0.004	23.035	0.016	0.016	0.000	0.000	0.000	0.000
11	A	39	GLU	-1	-0.758	-0.871	26.877	0.007	0.007	0.000	0.000	0.000	0.000
12	A	40	ALA	0	-0.005	0.009	29.351	0.005	0.005	0.000	0.000	0.000	0.000
13	A	41	THR	0	-0.027	-0.046	30.326	0.005	0.005	0.000	0.000	0.000	0.000
14	A	42	THR	0	0.046	0.031	33.861	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	43	PHE	0	-0.058	-0.014	35.521	0.000	0.000	0.000	0.000	0.000	0.000
16	A	44	GLY	0	-0.058	-0.043	39.596	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	45	THR	0	0.021	0.034	42.428	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	46	ALA	0	0.091	0.033	44.049	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	47	GLU	-1	-0.961	-0.981	43.970	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	48	THR	0	-0.063	0.000	38.602	0.001	0.001	0.000	0.000	0.000	0.000
21	A	49	ALA	0	0.078	-0.016	39.015	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	50	ALA	0	-0.045	0.006	35.027	0.003	0.003	0.000	0.000	0.000	0.000
23	A	51	GLN	0	0.014	-0.002	31.861	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	52	VAL	0	0.017	0.031	28.227	0.007	0.007	0.000	0.000	0.000	0.000
25	A	53	SER	0	0.046	0.020	24.741	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	54	LEU	0	0.007	-0.023	21.169	0.014	0.014	0.000	0.000	0.000	0.000
27	A	55	GLN	0	0.007	0.000	18.544	0.012	0.012	0.000	0.000	0.000	0.000
28	A	56	THR	0	0.016	0.008	20.875	0.018	0.018	0.000	0.000	0.000	0.000
29	A	57	ALA	0	-0.035	-0.009	22.757	0.016	0.016	0.000	0.000	0.000	0.000
30	A	58	ASP	-1	-0.790	-0.873	22.295	0.145	0.145	0.000	0.000	0.000	0.000
31	A	59	PRO	0	0.022	0.012	21.873	0.022	0.022	0.000	0.000	0.000	0.000
32	A	60	ILE	0	0.079	0.032	17.741	0.025	0.025	0.000	0.000	0.000	0.000
33	A	61	THR	0	0.117	0.071	17.969	0.049	0.049	0.000	0.000	0.000	0.000
34	A	62	LYS	1	0.753	0.859	17.488	-0.101	-0.101	0.000	0.000	0.000	0.000
35	A	63	LEU	0	-0.066	-0.028	15.418	0.020	0.020	0.000	0.000	0.000	0.000
36	A	64	THR	0	-0.087	-0.048	13.276	0.065	0.065	0.000	0.000	0.000	0.000
37	A	65	ALA	0	-0.018	-0.006	12.591	0.099	0.099	0.000	0.000	0.000	0.000
38	A	66	PRO	0	0.001	-0.012	11.700	0.046	0.046	0.000	0.000	0.000	0.000
39	A	67	TYR	0	0.012	0.013	6.750	0.217	0.217	0.000	0.000	0.000	0.000
40	A	68	ARG	1	0.911	0.955	7.727	-0.748	-0.748	0.000	0.000	0.000	0.000
41	A	69	HIS	0	0.005	-0.027	6.025	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	70	ALA	0	0.008	0.026	8.418	0.154	0.154	0.000	0.000	0.000	0.000
43	A	71	GLN	0	-0.002	0.015	9.706	0.056	0.056	0.000	0.000	0.000	0.000
44	A	72	ILE	0	0.030	0.035	12.768	0.010	0.010	0.000	0.000	0.000	0.000
45	A	73	VAL	0	-0.055	-0.036	14.796	-0.063	-0.063	0.000	0.000	0.000	0.000
46	A	74	GLU	-1	-0.841	-0.877	17.276	-0.148	-0.148	0.000	0.000	0.000	0.000
47	A	75	CYS	0	-0.012	-0.021	20.665	0.025	0.025	0.000	0.000	0.000	0.000
48	A	76	LYS	1	0.864	0.917	23.066	0.085	0.085	0.000	0.000	0.000	0.000
49	A	77	ALA	0	0.033	0.021	26.712	0.012	0.012	0.000	0.000	0.000	0.000
50	A	78	ILE	0	-0.045	-0.005	29.260	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	79	LEU	0	0.032	0.012	31.877	0.005	0.005	0.000	0.000	0.000	0.000
52	A	80	THR	0	-0.016	-0.023	35.012	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	81	PRO	0	0.039	0.026	37.501	0.004	0.004	0.000	0.000	0.000	0.000
54	A	82	THR	0	-0.034	-0.030	40.880	0.002	0.002	0.000	0.000	0.000	0.000
55	A	83	ASP	-1	-0.955	-0.974	42.610	0.003	0.003	0.000	0.000	0.000	0.000
56	A	84	LEU	0	0.043	0.024	45.474	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	85	ALA	0	0.043	0.042	45.213	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	86	VAL	0	-0.052	-0.055	47.310	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	87	SER	0	-0.025	0.011	50.132	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	88	ASN	0	-0.042	-0.023	48.722	0.000	0.000	0.000	0.000	0.000	0.000
61	A	89	PRO	0	0.017	0.030	48.042	0.001	0.001	0.000	0.000	0.000	0.000
62	A	90	LEU	0	-0.022	-0.027	43.613	0.001	0.001	0.000	0.000	0.000	0.000
63	A	91	THR	0	0.011	-0.010	44.233	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	92	VAL	0	-0.021	0.005	38.880	0.002	0.002	0.000	0.000	0.000	0.000
65	A	93	TYR	0	-0.044	-0.020	39.426	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	94	LEU	0	0.049	0.020	33.609	0.003	0.003	0.000	0.000	0.000	0.000
67	A	95	ALA	0	0.032	-0.012	33.618	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	96	TRP	0	0.012	0.030	26.548	0.005	0.005	0.000	0.000	0.000	0.000
69	A	97	VAL	0	-0.039	-0.018	29.213	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	98	PRO	0	0.048	0.012	25.954	0.004	0.004	0.000	0.000	0.000	0.000
71	A	99	ALA	0	0.016	0.019	24.869	0.011	0.011	0.000	0.000	0.000	0.000
72	A	100	ASN	0	0.064	0.036	26.826	0.009	0.009	0.000	0.000	0.000	0.000
73	A	101	SER	0	0.038	0.024	29.760	0.002	0.002	0.000	0.000	0.000	0.000
74	A	102	PRO	0	0.033	0.031	32.398	0.005	0.005	0.000	0.000	0.000	0.000
75	A	103	ALA	0	-0.043	-0.046	34.017	0.003	0.003	0.000	0.000	0.000	0.000
76	A	104	THR	0	0.023	0.014	35.821	0.004	0.004	0.000	0.000	0.000	0.000
77	A	105	PRO	0	0.027	-0.005	36.269	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	106	THR	0	0.056	0.044	38.312	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	107	GLN	0	-0.095	-0.043	40.587	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	108	ILE	0	0.067	0.026	36.593	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	109	LEU	0	0.033	0.035	38.320	0.001	0.001	0.000	0.000	0.000	0.000
82	A	110	ARG	1	0.843	0.919	40.072	0.035	0.035	0.000	0.000	0.000	0.000
83	A	111	VAL	0	-0.037	-0.018	34.595	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	112	TYR	0	0.025	0.008	33.328	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	113	GLY	0	0.008	0.004	33.640	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	114	GLY	0	-0.001	0.009	34.191	0.001	0.001	0.000	0.000	0.000	0.000
87	A	115	GLN	0	-0.022	-0.023	35.451	0.004	0.004	0.000	0.000	0.000	0.000
88	A	116	SER	0	-0.016	-0.022	38.850	0.004	0.004	0.000	0.000	0.000	0.000
89	A	117	PHE	0	0.052	0.033	37.392	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	118	VAL	0	0.018	0.010	43.037	0.002	0.002	0.000	0.000	0.000	0.000
91	A	119	LEU	0	-0.032	-0.026	41.471	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	120	GLY	0	0.083	0.042	45.669	0.002	0.002	0.000	0.000	0.000	0.000
93	A	121	GLY	0	0.003	0.024	47.857	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	122	ALA	0	-0.020	-0.042	47.808	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	123	ILE	0	-0.030	-0.009	42.772	0.000	0.000	0.000	0.000	0.000	0.000
96	A	124	SER	0	0.017	0.009	43.045	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	125	ALA	0	0.034	-0.002	42.164	0.003	0.003	0.000	0.000	0.000	0.000
98	A	126	ALA	0	-0.021	0.013	41.799	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	127	LYS	1	0.919	0.948	36.033	0.050	0.050	0.000	0.000	0.000	0.000
100	A	128	THR	0	-0.004	0.001	34.708	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	129	ILE	0	-0.001	0.016	36.097	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	130	GLU	-1	-0.886	-0.931	30.373	-0.075	-0.075	0.000	0.000	0.000	0.000
103	A	131	VAL	0	0.043	0.032	31.257	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	132	PRO	0	-0.031	-0.019	28.330	0.002	0.002	0.000	0.000	0.000	0.000
105	A	133	LEU	0	0.012	0.007	22.918	0.005	0.005	0.000	0.000	0.000	0.000
106	A	134	ASN	0	-0.005	-0.009	24.981	-0.029	-0.029	0.000	0.000	0.000	0.000
107	A	135	LEU	0	0.017	-0.007	19.102	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	136	ASP	-1	-0.936	-0.948	22.365	-0.272	-0.272	0.000	0.000	0.000	0.000
109	A	137	SER	0	-0.092	-0.043	24.051	0.019	0.019	0.000	0.000	0.000	0.000
110	A	138	VAL	0	-0.036	-0.007	22.192	0.012	0.012	0.000	0.000	0.000	0.000
111	A	139	ASN	0	0.035	0.013	17.409	-0.029	-0.029	0.000	0.000	0.000	0.000
112	A	140	ARG	1	0.922	0.946	14.490	0.472	0.472	0.000	0.000	0.000	0.000
113	A	141	MET	0	-0.017	-0.020	11.362	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	142	LEU	0	0.034	0.034	14.560	0.037	0.037	0.000	0.000	0.000	0.000
115	A	143	LYS	1	0.911	0.956	12.339	-0.309	-0.309	0.000	0.000	0.000	0.000
116	A	144	ASP	-1	-0.831	-0.918	10.976	-0.339	-0.339	0.000	0.000	0.000	0.000
117	A	145	SER	0	-0.060	-0.040	11.241	0.085	0.085	0.000	0.000	0.000	0.000
118	A	146	VAL	0	-0.007	0.004	13.575	0.032	0.032	0.000	0.000	0.000	0.000
119	A	147	THR	0	-0.034	-0.030	16.947	0.014	0.014	0.000	0.000	0.000	0.000
120	A	148	TYR	0	0.008	0.002	13.823	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	149	THR	0	0.033	0.016	20.036	0.020	0.020	0.000	0.000	0.000	0.000
122	A	150	ASP	-1	-0.865	-0.932	21.541	-0.143	-0.143	0.000	0.000	0.000	0.000
123	A	151	THR	0	-0.061	-0.024	20.623	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	152	PRO	0	-0.011	-0.020	21.259	0.012	0.012	0.000	0.000	0.000	0.000
125	A	153	LYS	1	0.874	0.953	24.305	0.059	0.059	0.000	0.000	0.000	0.000
126	A	154	LEU	0	-0.027	-0.011	27.568	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	155	LEU	0	-0.055	-0.026	30.143	0.008	0.008	0.000	0.000	0.000	0.000
128	A	156	ALA	0	0.075	0.017	33.890	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	157	TYR	0	-0.009	-0.047	36.809	0.001	0.001	0.000	0.000	0.000	0.000
130	A	158	SER	0	-0.027	0.014	40.417	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	159	ARG	1	0.998	0.972	43.458	0.012	0.012	0.000	0.000	0.000	0.000
132	A	160	ALA	0	-0.064	-0.010	45.347	0.001	0.001	0.000	0.000	0.000	0.000
133	A	161	PRO	0	0.034	0.029	47.306	0.001	0.001	0.000	0.000	0.000	0.000
134	A	162	THR	0	-0.014	-0.023	51.086	0.001	0.001	0.000	0.000	0.000	0.000
135	A	163	ASN	0	-0.002	-0.004	52.672	0.002	0.002	0.000	0.000	0.000	0.000
136	A	164	PRO	0	0.028	0.039	49.112	0.000	0.000	0.000	0.000	0.000	0.000
137	A	165	SER	0	0.032	0.025	48.170	0.002	0.002	0.000	0.000	0.000	0.000
138	A	166	LYS	1	0.918	0.940	46.712	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	167	ILE	0	-0.005	0.005	43.460	0.003	0.003	0.000	0.000	0.000	0.000
140	A	168	PRO	0	0.005	-0.006	40.095	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	169	THR	0	0.091	0.047	42.243	0.000	0.000	0.000	0.000	0.000	0.000
142	A	170	ALA	0	-0.016	-0.009	39.052	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	171	SER	0	-0.053	-0.026	33.956	0.001	0.001	0.000	0.000	0.000	0.000
144	A	172	ILE	0	-0.045	-0.035	32.755	0.002	0.002	0.000	0.000	0.000	0.000
145	A	173	GLN	0	-0.031	-0.003	28.822	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	174	ILE	0	0.027	0.029	24.452	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	175	SER	0	-0.010	0.007	24.025	0.011	0.011	0.000	0.000	0.000	0.000
148	A	176	GLY	0	0.046	0.013	21.303	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	177	ARG	1	0.846	0.904	16.718	0.111	0.111	0.000	0.000	0.000	0.000
150	A	178	ILE	0	-0.010	-0.027	13.513	-0.045	-0.045	0.000	0.000	0.000	0.000
151	A	179	ARG	1	0.952	0.991	8.008	1.283	1.283	0.000	0.000	0.000	0.000
152	A	180	LEU	0	0.027	-0.017	8.667	-0.071	-0.071	0.000	0.000	0.000	0.000
153	A	181	SER	0	-0.025	-0.029	3.223	-1.675	-0.739	0.070	-0.496	-0.511	0.004
154	A	182	LYS	1	0.914	0.976	2.913	-2.207	-0.769	0.096	-0.627	-0.907	0.005
155	A	183	PRO	0	0.070	0.026	3.132	-1.905	-0.949	0.101	-0.414	-0.643	0.003
156	A	184	MET	0	-0.036	-0.021	6.352	-0.398	-0.398	0.000	0.000	0.000	0.000
157	A	185	LEU	0	0.020	0.027	9.723	-0.078	-0.078	0.000	0.000	0.000	0.000
158	A	186	ILE	0	0.030	0.014	12.909	-0.072	-0.072	0.000	0.000	0.000	0.000
159	A	187	ALA	0	-0.039	-0.006	15.458	-0.025	-0.025	0.000	0.000	0.000	0.000
160	A	188	ASN	0	0.038	0.027	15.671	-0.024	-0.024	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:29:SER)