FMO DATABASE

FMODB ID: Q191Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1390045.291731
FMO2-HF: Nuclear repulsion	1330991.299935
FMO2-HF: Total energy	-59053.991796
FMO2-MP2: Total energy	-59228.475689

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.
-6.427	-1.272	0.221	-2.46	-2.916	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 : 0.036 / q_NPA : 0.019

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	-0.009	3.687	0.580	2.618	-0.005	-1.066	-0.967	0.003
4	A	32	ILE	0	0.019	0.004	6.171	-0.449	-0.449	0.000	0.000	0.000	0.000
5	A	33	VAL	0	-0.017	-0.019	9.154	0.051	0.051	0.000	0.000	0.000	0.000
6	A	34	LEU	0	0.057	0.026	12.737	0.041	0.041	0.000	0.000	0.000	0.000
7	A	35	PRO	0	-0.005	-0.005	15.099	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	36	PHE	0	0.012	0.013	18.182	0.037	0.037	0.000	0.000	0.000	0.000
9	A	37	GLN	0	-0.009	-0.046	21.312	-0.030	-0.030	0.000	0.000	0.000	0.000
10	A	38	PHE	0	-0.025	-0.007	22.947	0.017	0.017	0.000	0.000	0.000	0.000
11	A	39	GLU	-1	-0.766	-0.865	27.016	0.026	0.026	0.000	0.000	0.000	0.000
12	A	40	ALA	0	-0.007	0.011	29.423	0.007	0.007	0.000	0.000	0.000	0.000
13	A	41	THR	0	-0.023	-0.038	30.390	0.006	0.006	0.000	0.000	0.000	0.000
14	A	42	THR	0	0.035	0.026	33.913	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	43	PHE	0	-0.045	-0.010	35.133	0.000	0.000	0.000	0.000	0.000	0.000
16	A	44	GLY	0	-0.059	-0.044	39.638	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	45	THR	0	-0.011	0.010	42.527	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	46	ALA	0	0.096	0.040	44.092	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	47	GLU	-1	-0.874	-0.930	43.991	0.010	0.010	0.000	0.000	0.000	0.000
20	A	48	THR	0	-0.055	-0.002	38.512	0.002	0.002	0.000	0.000	0.000	0.000
21	A	49	ALA	0	0.066	-0.008	39.066	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	50	ALA	0	-0.055	0.002	35.010	0.003	0.003	0.000	0.000	0.000	0.000
23	A	51	GLN	0	0.030	0.006	31.868	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	52	VAL	0	0.011	0.019	28.368	0.008	0.008	0.000	0.000	0.000	0.000
25	A	53	SER	0	0.035	0.020	24.996	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	54	LEU	0	0.007	-0.019	21.190	0.015	0.015	0.000	0.000	0.000	0.000
27	A	55	GLN	0	-0.015	-0.004	18.763	0.019	0.019	0.000	0.000	0.000	0.000
28	A	56	THR	0	0.007	0.003	20.965	0.022	0.022	0.000	0.000	0.000	0.000
29	A	57	ALA	0	-0.035	-0.011	22.848	0.012	0.012	0.000	0.000	0.000	0.000
30	A	58	ASP	-1	-0.785	-0.866	22.316	0.201	0.201	0.000	0.000	0.000	0.000
31	A	59	PRO	0	0.018	0.012	21.941	0.026	0.026	0.000	0.000	0.000	0.000
32	A	60	ILE	0	0.067	0.032	17.861	0.027	0.027	0.000	0.000	0.000	0.000
33	A	61	THR	0	0.126	0.071	17.949	0.061	0.061	0.000	0.000	0.000	0.000
34	A	62	LYS	1	0.749	0.855	17.554	-0.140	-0.140	0.000	0.000	0.000	0.000
35	A	63	LEU	0	-0.075	-0.033	15.812	0.011	0.011	0.000	0.000	0.000	0.000
36	A	64	THR	0	-0.055	-0.040	13.365	0.078	0.078	0.000	0.000	0.000	0.000
37	A	65	ALA	0	-0.025	-0.002	12.639	0.141	0.141	0.000	0.000	0.000	0.000
38	A	66	PRO	0	0.006	-0.014	11.773	0.067	0.067	0.000	0.000	0.000	0.000
39	A	67	TYR	0	0.014	0.017	6.754	0.201	0.201	0.000	0.000	0.000	0.000
40	A	68	ARG	1	0.904	0.945	7.893	-1.139	-1.139	0.000	0.000	0.000	0.000
41	A	69	HIS	0	0.013	-0.019	6.383	-0.136	-0.136	0.000	0.000	0.000	0.000
42	A	70	ALA	0	0.001	0.015	8.468	0.235	0.235	0.000	0.000	0.000	0.000
43	A	71	GLN	0	0.000	0.010	9.781	0.010	0.010	0.000	0.000	0.000	0.000
44	A	72	ILE	0	0.022	0.026	12.748	0.003	0.003	0.000	0.000	0.000	0.000
45	A	73	VAL	0	-0.046	-0.035	14.569	-0.064	-0.064	0.000	0.000	0.000	0.000
46	A	74	GLU	-1	-0.842	-0.884	17.242	-0.135	-0.135	0.000	0.000	0.000	0.000
47	A	75	CYS	0	-0.030	-0.032	20.722	0.030	0.030	0.000	0.000	0.000	0.000
48	A	76	LYS	1	0.873	0.927	23.098	0.064	0.064	0.000	0.000	0.000	0.000
49	A	77	ALA	0	0.035	0.022	26.759	0.013	0.013	0.000	0.000	0.000	0.000
50	A	78	ILE	0	-0.034	-0.016	29.305	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	79	LEU	0	0.031	0.011	31.963	0.006	0.006	0.000	0.000	0.000	0.000
52	A	80	THR	0	-0.014	-0.019	35.068	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	81	PRO	0	0.064	0.038	37.625	0.004	0.004	0.000	0.000	0.000	0.000
54	A	82	THR	0	-0.052	-0.030	40.738	0.000	0.000	0.000	0.000	0.000	0.000
55	A	83	ASP	-1	-0.945	-0.971	42.759	0.009	0.009	0.000	0.000	0.000	0.000
56	A	84	LEU	0	0.029	0.022	45.594	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	85	ALA	0	0.051	0.043	45.267	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	86	VAL	0	-0.051	-0.052	47.426	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	87	SER	0	-0.028	0.002	50.254	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	88	ASN	0	-0.046	-0.016	49.112	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	89	PRO	0	0.015	0.025	48.121	0.001	0.001	0.000	0.000	0.000	0.000
62	A	90	LEU	0	-0.020	-0.018	43.231	0.001	0.001	0.000	0.000	0.000	0.000
63	A	91	THR	0	-0.001	-0.014	44.285	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	92	VAL	0	-0.029	0.008	38.790	0.003	0.003	0.000	0.000	0.000	0.000
65	A	93	TYR	0	-0.034	-0.013	39.397	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	94	LEU	0	0.044	0.030	33.421	0.004	0.004	0.000	0.000	0.000	0.000
67	A	95	ALA	0	0.036	-0.004	33.595	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	96	TRP	0	0.010	0.015	25.975	0.008	0.008	0.000	0.000	0.000	0.000
69	A	97	VAL	0	-0.025	-0.018	29.186	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	98	PRO	0	0.060	0.024	25.887	0.007	0.007	0.000	0.000	0.000	0.000
71	A	99	ALA	0	0.005	0.008	24.783	0.008	0.008	0.000	0.000	0.000	0.000
72	A	100	ASN	0	0.036	0.024	26.818	0.005	0.005	0.000	0.000	0.000	0.000
73	A	101	SER	0	0.088	0.050	29.752	0.001	0.001	0.000	0.000	0.000	0.000
74	A	102	PRO	0	0.022	0.031	32.384	0.005	0.005	0.000	0.000	0.000	0.000
75	A	103	ALA	0	-0.044	-0.050	33.937	0.001	0.001	0.000	0.000	0.000	0.000
76	A	104	THR	0	0.024	0.006	35.808	0.004	0.004	0.000	0.000	0.000	0.000
77	A	105	PRO	0	0.017	-0.004	36.383	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	106	THR	0	0.047	0.042	38.312	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	107	GLN	0	-0.067	-0.022	40.761	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	108	ILE	0	0.070	0.023	36.122	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	109	LEU	0	0.021	0.021	38.296	0.000	0.000	0.000	0.000	0.000	0.000
82	A	110	ARG	1	0.826	0.914	40.048	0.016	0.016	0.000	0.000	0.000	0.000
83	A	111	VAL	0	-0.036	-0.016	34.568	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	112	TYR	0	0.031	0.009	33.205	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	113	GLY	0	0.010	0.005	33.608	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	114	GLY	0	0.002	0.012	34.162	0.002	0.002	0.000	0.000	0.000	0.000
87	A	115	GLN	0	-0.032	-0.024	35.698	0.001	0.001	0.000	0.000	0.000	0.000
88	A	116	SER	0	-0.014	-0.019	38.822	0.005	0.005	0.000	0.000	0.000	0.000
89	A	117	PHE	0	0.046	0.028	37.483	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	118	VAL	0	0.017	0.005	43.061	0.003	0.003	0.000	0.000	0.000	0.000
91	A	119	LEU	0	-0.021	-0.019	41.335	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	120	GLY	0	0.093	0.043	45.751	0.002	0.002	0.000	0.000	0.000	0.000
93	A	121	GLY	0	0.004	0.022	47.969	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	122	ALA	0	-0.021	-0.041	47.860	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	123	ILE	0	-0.040	-0.019	43.211	0.000	0.000	0.000	0.000	0.000	0.000
96	A	124	SER	0	0.028	0.023	43.179	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	125	ALA	0	0.030	0.001	42.225	0.002	0.002	0.000	0.000	0.000	0.000
98	A	126	ALA	0	-0.017	0.007	41.747	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	127	LYS	1	0.904	0.938	36.235	0.042	0.042	0.000	0.000	0.000	0.000
100	A	128	THR	0	-0.014	0.000	35.019	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	129	ILE	0	0.010	0.021	36.269	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	130	GLU	-1	-0.872	-0.922	30.651	-0.063	-0.063	0.000	0.000	0.000	0.000
103	A	131	VAL	0	0.037	0.025	31.602	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	132	PRO	0	-0.008	-0.008	28.225	0.004	0.004	0.000	0.000	0.000	0.000
105	A	133	LEU	0	-0.006	0.011	23.195	0.005	0.005	0.000	0.000	0.000	0.000
106	A	134	ASN	0	0.007	-0.008	24.948	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	135	LEU	0	0.016	-0.001	18.905	0.004	0.004	0.000	0.000	0.000	0.000
108	A	136	ASP	-1	-0.940	-0.959	22.330	-0.227	-0.227	0.000	0.000	0.000	0.000
109	A	137	SER	0	-0.105	-0.048	24.011	0.016	0.016	0.000	0.000	0.000	0.000
110	A	138	VAL	0	-0.030	-0.013	22.263	0.011	0.011	0.000	0.000	0.000	0.000
111	A	139	ASN	0	0.046	0.032	17.662	-0.049	-0.049	0.000	0.000	0.000	0.000
112	A	140	ARG	1	0.945	0.947	15.153	0.363	0.363	0.000	0.000	0.000	0.000
113	A	141	MET	0	-0.029	-0.015	10.872	0.011	0.011	0.000	0.000	0.000	0.000
114	A	142	LEU	0	0.036	0.028	14.548	0.029	0.029	0.000	0.000	0.000	0.000
115	A	143	LYS	1	0.904	0.957	12.496	-0.574	-0.574	0.000	0.000	0.000	0.000
116	A	144	ASP	-1	-0.820	-0.903	10.786	0.029	0.029	0.000	0.000	0.000	0.000
117	A	145	SER	0	-0.047	-0.030	11.357	0.082	0.082	0.000	0.000	0.000	0.000
118	A	146	VAL	0	0.003	0.006	13.457	0.010	0.010	0.000	0.000	0.000	0.000
119	A	147	THR	0	-0.027	-0.018	16.911	0.030	0.030	0.000	0.000	0.000	0.000
120	A	148	TYR	0	-0.029	-0.032	13.720	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	149	THR	0	0.037	0.021	20.034	0.021	0.021	0.000	0.000	0.000	0.000
122	A	150	ASP	-1	-0.879	-0.943	21.509	-0.078	-0.078	0.000	0.000	0.000	0.000
123	A	151	THR	0	-0.038	-0.014	20.648	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	152	PRO	0	0.012	-0.004	21.095	0.003	0.003	0.000	0.000	0.000	0.000
125	A	153	LYS	1	0.817	0.921	24.290	0.021	0.021	0.000	0.000	0.000	0.000
126	A	154	LEU	0	-0.011	0.001	27.562	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	155	LEU	0	-0.042	-0.023	30.125	0.008	0.008	0.000	0.000	0.000	0.000
128	A	156	ALA	0	0.060	0.009	33.881	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	157	TYR	0	-0.049	-0.071	36.772	0.002	0.002	0.000	0.000	0.000	0.000
130	A	158	SER	0	-0.043	-0.014	40.382	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	159	ARG	1	1.000	0.983	43.448	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	160	ALA	0	-0.072	-0.023	45.339	0.001	0.001	0.000	0.000	0.000	0.000
133	A	161	PRO	0	0.028	0.025	47.328	0.001	0.001	0.000	0.000	0.000	0.000
134	A	162	THR	0	-0.010	-0.022	51.103	0.001	0.001	0.000	0.000	0.000	0.000
135	A	163	ASN	0	0.006	0.005	52.764	0.002	0.002	0.000	0.000	0.000	0.000
136	A	164	PRO	0	0.034	0.038	49.134	0.000	0.000	0.000	0.000	0.000	0.000
137	A	165	SER	0	0.021	0.022	48.304	0.001	0.001	0.000	0.000	0.000	0.000
138	A	166	LYS	1	0.933	0.952	46.810	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	167	ILE	0	0.005	0.006	43.765	0.003	0.003	0.000	0.000	0.000	0.000
140	A	168	PRO	0	0.018	0.004	40.147	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	169	THR	0	0.046	0.037	42.270	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	170	ALA	0	-0.005	-0.027	39.175	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	171	SER	0	-0.060	-0.035	33.954	0.001	0.001	0.000	0.000	0.000	0.000
144	A	172	ILE	0	-0.051	-0.042	32.896	0.003	0.003	0.000	0.000	0.000	0.000
145	A	173	GLN	0	-0.031	-0.005	28.945	0.000	0.000	0.000	0.000	0.000	0.000
146	A	174	ILE	0	0.009	0.013	24.547	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	175	SER	0	0.002	0.016	24.127	0.011	0.011	0.000	0.000	0.000	0.000
148	A	176	GLY	0	0.044	0.019	21.388	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	177	ARG	1	0.849	0.906	16.708	0.106	0.106	0.000	0.000	0.000	0.000
150	A	178	ILE	0	-0.014	-0.019	13.498	-0.034	-0.034	0.000	0.000	0.000	0.000
151	A	179	ARG	1	0.929	0.982	8.034	1.155	1.155	0.000	0.000	0.000	0.000
152	A	180	LEU	0	0.025	-0.010	8.741	-0.038	-0.038	0.000	0.000	0.000	0.000
153	A	181	SER	0	-0.028	-0.029	3.312	-0.662	0.130	0.056	-0.398	-0.450	0.003
154	A	182	LYS	1	0.912	0.980	2.930	-3.706	-2.052	0.128	-0.733	-1.050	0.007
155	A	183	PRO	0	0.058	0.016	3.405	-2.191	-1.520	0.042	-0.263	-0.449	0.002
156	A	184	MET	0	-0.019	-0.002	6.448	-0.282	-0.282	0.000	0.000	0.000	0.000
157	A	185	LEU	0	0.030	0.029	9.891	-0.125	-0.125	0.000	0.000	0.000	0.000
158	A	186	ILE	0	0.016	0.003	13.068	-0.069	-0.069	0.000	0.000	0.000	0.000
159	A	187	ALA	0	-0.031	-0.003	15.557	-0.034	-0.034	0.000	0.000	0.000	0.000
160	A	188	ASN	0	0.027	0.022	15.915	-0.037	-0.037	0.000	0.000	0.000	0.000

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