FMO DATABASE

FMODB ID: QYNJY

Calculation Name: 4E2U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4E2U

Chain ID: A

ChEMBL ID:

UniProt ID: O58001

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	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	168
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1799278.809746
FMO2-HF: Nuclear repulsion	1732666.96649
FMO2-HF: Total energy	-66611.843256
FMO2-MP2: Total energy	-66808.220409

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:-4:SER)

Summations of interaction energy for fragment #1(A:-4: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.
-9.858	-6.957	2.948	-3.19	-2.659	0.003

Interaction energy analysis for fragmet #1(A:-4:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.006

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	-2	HIS	0	0.034	-0.003	3.805	0.090	2.897	-0.022	-1.449	-1.336	0.004
4	A	-1	MET	0	-0.054	0.009	6.143	0.803	0.803	0.000	0.000	0.000	0.000
5	A	1	ALA	0	-0.015	-0.022	8.349	-0.166	-0.166	0.000	0.000	0.000	0.000
6	A	2	PHE	0	-0.002	-0.007	10.681	0.193	0.193	0.000	0.000	0.000	0.000
7	A	3	ALA	0	0.030	0.011	14.506	-0.077	-0.077	0.000	0.000	0.000	0.000
8	A	4	ARG	1	0.906	0.957	17.302	0.500	0.500	0.000	0.000	0.000	0.000
9	A	5	ASP	-1	-0.849	-0.914	19.630	-0.389	-0.389	0.000	0.000	0.000	0.000
10	A	6	THR	0	-0.063	-0.033	18.118	0.053	0.053	0.000	0.000	0.000	0.000
11	A	7	GLU	-1	-0.896	-0.946	20.689	-0.320	-0.320	0.000	0.000	0.000	0.000
12	A	8	VAL	0	-0.046	-0.035	18.932	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	9	TYR	0	-0.021	-0.046	22.091	0.026	0.026	0.000	0.000	0.000	0.000
14	A	10	TYR	0	-0.068	-0.067	22.153	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	11	GLU	-1	-0.769	-0.833	24.140	-0.147	-0.147	0.000	0.000	0.000	0.000
16	A	12	ASN	0	0.029	0.030	25.457	-0.036	-0.036	0.000	0.000	0.000	0.000
17	A	13	ASP	-1	-0.871	-0.932	27.275	-0.139	-0.139	0.000	0.000	0.000	0.000
18	A	14	THR	0	-0.075	-0.053	29.110	0.003	0.003	0.000	0.000	0.000	0.000
19	A	15	VAL	0	-0.062	-0.020	30.836	0.008	0.008	0.000	0.000	0.000	0.000
20	A	16	PRO	0	0.006	0.011	28.918	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	17	HIS	0	0.009	-0.003	26.742	0.000	0.000	0.000	0.000	0.000	0.000
22	A	18	MET	0	-0.029	-0.021	26.304	0.000	0.000	0.000	0.000	0.000	0.000
23	A	19	GLU	-1	-0.727	-0.803	24.379	-0.318	-0.318	0.000	0.000	0.000	0.000
24	A	20	SER	0	0.026	-0.002	22.964	-0.033	-0.033	0.000	0.000	0.000	0.000
25	A	21	ILE	0	-0.019	-0.012	15.644	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	22	GLU	-1	-0.882	-0.959	19.851	-0.547	-0.547	0.000	0.000	0.000	0.000
27	A	23	GLU	-1	-0.859	-0.902	21.037	-0.333	-0.333	0.000	0.000	0.000	0.000
28	A	24	MET	0	-0.009	0.011	20.449	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	25	TYR	0	-0.063	-0.084	15.369	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	26	SER	0	-0.019	-0.006	20.405	0.012	0.012	0.000	0.000	0.000	0.000
31	A	27	LYS	1	0.790	0.890	23.443	0.318	0.318	0.000	0.000	0.000	0.000
32	A	28	TYR	0	0.013	-0.046	21.634	0.023	0.023	0.000	0.000	0.000	0.000
33	A	29	ALA	0	-0.013	0.009	20.864	0.006	0.006	0.000	0.000	0.000	0.000
34	A	30	SER	0	-0.091	-0.047	22.331	0.025	0.025	0.000	0.000	0.000	0.000
35	A	31	MET	0	-0.101	-0.031	25.628	0.026	0.026	0.000	0.000	0.000	0.000
36	A	32	ASN	0	-0.045	-0.045	22.201	0.047	0.047	0.000	0.000	0.000	0.000
37	A	33	GLY	0	0.003	0.024	22.526	0.004	0.004	0.000	0.000	0.000	0.000
38	A	34	GLU	-1	-0.817	-0.890	17.849	-0.745	-0.745	0.000	0.000	0.000	0.000
39	A	35	LEU	0	-0.043	-0.028	15.435	0.063	0.063	0.000	0.000	0.000	0.000
40	A	36	PRO	0	0.000	-0.009	14.313	-0.109	-0.109	0.000	0.000	0.000	0.000
41	A	37	PHE	0	-0.040	-0.019	7.754	0.157	0.157	0.000	0.000	0.000	0.000
42	A	38	ASP	-1	-0.837	-0.895	4.358	-7.490	-7.500	-0.001	-0.021	0.031	0.000
43	A	39	ASN	0	-0.063	-0.034	5.923	1.230	1.230	0.000	0.000	0.000	0.000
44	A	40	GLY	0	0.001	-0.003	8.979	0.234	0.234	0.000	0.000	0.000	0.000
45	A	41	TYR	0	-0.067	-0.022	11.419	0.196	0.196	0.000	0.000	0.000	0.000
46	A	42	ALA	0	0.043	0.012	12.128	-0.117	-0.117	0.000	0.000	0.000	0.000
47	A	43	VAL	0	0.001	0.020	14.106	0.106	0.106	0.000	0.000	0.000	0.000
48	A	44	PRO	0	0.006	0.003	17.341	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	45	LEU	0	-0.011	0.006	18.235	0.030	0.030	0.000	0.000	0.000	0.000
50	A	46	ASP	-1	-0.874	-0.943	20.532	-0.218	-0.218	0.000	0.000	0.000	0.000
51	A	47	ASN	0	-0.074	-0.044	23.543	0.014	0.014	0.000	0.000	0.000	0.000
52	A	48	VAL	0	0.032	0.033	21.425	0.011	0.011	0.000	0.000	0.000	0.000
53	A	49	PHE	0	-0.042	-0.027	21.800	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	50	VAL	0	0.034	0.018	18.758	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	51	TYR	0	-0.049	-0.044	22.136	0.032	0.032	0.000	0.000	0.000	0.000
56	A	52	THR	0	-0.024	-0.014	18.431	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	53	LEU	0	0.026	0.004	20.349	0.019	0.019	0.000	0.000	0.000	0.000
58	A	54	ASP	-1	-0.842	-0.912	20.181	0.036	0.036	0.000	0.000	0.000	0.000
59	A	55	ILE	0	-0.018	-0.032	18.879	0.004	0.004	0.000	0.000	0.000	0.000
60	A	56	ALA	0	-0.026	0.002	22.129	0.010	0.010	0.000	0.000	0.000	0.000
61	A	57	SER	0	-0.038	-0.040	24.135	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	58	GLY	0	-0.003	-0.001	25.421	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	59	GLU	-1	-0.867	-0.908	26.040	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	60	ILE	0	0.001	0.010	24.911	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	61	LYS	1	0.798	0.897	23.703	0.013	0.013	0.000	0.000	0.000	0.000
66	A	62	LYS	1	0.902	0.941	24.165	0.146	0.146	0.000	0.000	0.000	0.000
67	A	63	THR	0	-0.020	-0.038	19.069	0.002	0.002	0.000	0.000	0.000	0.000
68	A	64	ARG	1	0.922	0.968	18.458	0.275	0.275	0.000	0.000	0.000	0.000
69	A	65	ALA	0	0.038	0.017	17.037	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	66	SER	0	-0.080	-0.050	13.652	0.047	0.047	0.000	0.000	0.000	0.000
71	A	67	TYR	0	-0.008	-0.018	8.813	0.184	0.184	0.000	0.000	0.000	0.000
72	A	68	ILE	0	0.013	0.027	14.515	-0.038	-0.038	0.000	0.000	0.000	0.000
73	A	69	TYR	0	-0.055	-0.065	8.002	0.143	0.143	0.000	0.000	0.000	0.000
74	A	70	ARG	1	0.850	0.921	12.584	0.894	0.894	0.000	0.000	0.000	0.000
75	A	71	GLU	-1	-0.790	-0.885	7.976	-3.849	-3.849	0.000	0.000	0.000	0.000
76	A	72	LYS	1	0.881	0.948	12.138	0.850	0.850	0.000	0.000	0.000	0.000
77	A	73	VAL	0	0.030	0.022	10.391	-0.164	-0.164	0.000	0.000	0.000	0.000
78	A	74	GLU	-1	-0.849	-0.922	12.888	-0.302	-0.302	0.000	0.000	0.000	0.000
79	A	75	LYS	1	0.803	0.893	13.899	0.422	0.422	0.000	0.000	0.000	0.000
80	A	76	LEU	0	-0.016	0.002	13.317	-0.104	-0.104	0.000	0.000	0.000	0.000
81	A	77	ILE	0	-0.009	-0.003	14.871	0.084	0.084	0.000	0.000	0.000	0.000
82	A	78	GLU	-1	-0.791	-0.878	16.655	-0.267	-0.267	0.000	0.000	0.000	0.000
83	A	79	ILE	0	0.030	0.011	17.243	0.042	0.042	0.000	0.000	0.000	0.000
84	A	80	LYS	1	0.823	0.910	21.040	0.161	0.161	0.000	0.000	0.000	0.000
85	A	81	LEU	0	0.067	0.030	23.421	0.021	0.021	0.000	0.000	0.000	0.000
86	A	82	SER	0	0.011	0.008	26.759	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	83	SER	0	0.003	0.000	28.924	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	84	GLY	0	-0.004	0.002	29.467	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	85	TYR	0	-0.005	-0.006	21.992	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	86	SER	0	-0.025	-0.025	22.849	0.015	0.015	0.000	0.000	0.000	0.000
91	A	87	LEU	0	0.032	0.036	17.129	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	88	LYS	1	0.834	0.900	17.917	0.367	0.367	0.000	0.000	0.000	0.000
93	A	89	VAL	0	0.050	0.027	12.815	-0.065	-0.065	0.000	0.000	0.000	0.000
94	A	90	THR	0	0.036	0.016	8.562	0.246	0.246	0.000	0.000	0.000	0.000
95	A	91	PRO	0	0.023	-0.006	10.456	0.116	0.116	0.000	0.000	0.000	0.000
96	A	92	SER	0	-0.012	-0.001	6.158	-0.061	-0.061	0.000	0.000	0.000	0.000
97	A	93	HIS	0	-0.016	0.006	8.912	0.086	0.086	0.000	0.000	0.000	0.000
98	A	94	PRO	0	-0.014	0.003	8.837	0.103	0.103	0.000	0.000	0.000	0.000
99	A	95	VAL	0	0.002	-0.010	11.851	-0.109	-0.109	0.000	0.000	0.000	0.000
100	A	96	LEU	0	0.017	0.011	15.513	0.064	0.064	0.000	0.000	0.000	0.000
101	A	97	LEU	0	-0.008	-0.007	18.355	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	98	PHE	0	0.014	0.002	21.016	0.015	0.015	0.000	0.000	0.000	0.000
103	A	99	ARG	1	0.777	0.859	19.181	-0.134	-0.134	0.000	0.000	0.000	0.000
104	A	100	ASP	-1	-0.965	-0.955	23.842	0.143	0.143	0.000	0.000	0.000	0.000
105	A	101	GLY	0	0.043	0.012	24.448	0.012	0.012	0.000	0.000	0.000	0.000
106	A	102	LEU	0	-0.042	-0.022	21.770	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	103	GLN	0	0.006	0.001	18.875	0.029	0.029	0.000	0.000	0.000	0.000
108	A	104	TRP	0	0.022	0.012	13.828	-0.052	-0.052	0.000	0.000	0.000	0.000
109	A	105	VAL	0	-0.018	-0.012	15.028	0.077	0.077	0.000	0.000	0.000	0.000
110	A	106	PRO	0	0.020	0.025	11.116	-0.085	-0.085	0.000	0.000	0.000	0.000
111	A	107	ALA	0	0.066	0.023	12.492	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	108	ALA	0	-0.041	-0.027	13.490	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	109	GLU	-1	-0.967	-0.984	14.416	0.425	0.425	0.000	0.000	0.000	0.000
114	A	110	VAL	0	-0.052	-0.017	16.825	0.005	0.005	0.000	0.000	0.000	0.000
115	A	111	LYS	1	0.858	0.911	19.144	-0.091	-0.091	0.000	0.000	0.000	0.000
116	A	112	PRO	0	-0.013	-0.018	22.748	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	113	GLY	0	0.016	0.004	25.828	0.016	0.016	0.000	0.000	0.000	0.000
118	A	114	ASP	-1	-0.780	-0.839	22.251	0.075	0.075	0.000	0.000	0.000	0.000
119	A	115	VAL	0	0.007	0.004	24.705	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	116	VAL	0	0.006	-0.007	20.777	0.011	0.011	0.000	0.000	0.000	0.000
121	A	117	VAL	0	0.009	-0.001	21.858	0.002	0.002	0.000	0.000	0.000	0.000
122	A	118	GLY	0	-0.005	-0.010	22.367	-0.026	-0.026	0.000	0.000	0.000	0.000
123	A	119	VAL	0	-0.040	-0.012	24.771	0.020	0.020	0.000	0.000	0.000	0.000
124	A	120	ARG	1	0.848	0.879	26.946	0.070	0.070	0.000	0.000	0.000	0.000
125	A	131	ASN	0	-0.045	-0.029	30.091	0.003	0.003	0.000	0.000	0.000	0.000
126	A	132	GLY	0	0.001	-0.002	30.402	0.007	0.007	0.000	0.000	0.000	0.000
127	A	133	GLU	-1	-0.955	-0.953	30.814	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	134	LEU	0	-0.004	-0.011	25.687	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	135	GLU	-1	-0.805	-0.869	27.646	-0.087	-0.087	0.000	0.000	0.000	0.000
130	A	136	PHE	0	-0.008	-0.015	26.440	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	137	HIS	0	-0.004	0.000	25.893	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	138	GLU	-1	-0.925	-0.955	26.087	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	139	VAL	0	-0.039	-0.017	22.598	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	140	SER	0	-0.020	-0.005	25.780	0.011	0.011	0.000	0.000	0.000	0.000
135	A	141	SER	0	-0.023	-0.036	25.879	0.004	0.004	0.000	0.000	0.000	0.000
136	A	142	VAL	0	0.014	0.018	20.504	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	143	ARG	1	0.831	0.906	21.016	0.212	0.212	0.000	0.000	0.000	0.000
138	A	144	ILE	0	0.013	0.018	15.437	-0.026	-0.026	0.000	0.000	0.000	0.000
139	A	145	ILE	0	-0.051	-0.028	18.645	0.027	0.027	0.000	0.000	0.000	0.000
140	A	146	ASP	-1	-0.833	-0.917	18.591	-0.371	-0.371	0.000	0.000	0.000	0.000
141	A	147	TYR	0	-0.067	-0.049	16.339	0.071	0.071	0.000	0.000	0.000	0.000
142	A	148	ASN	0	-0.021	-0.020	17.420	-0.023	-0.023	0.000	0.000	0.000	0.000
143	A	149	ASN	0	-0.019	-0.008	17.007	0.019	0.019	0.000	0.000	0.000	0.000
144	A	150	TRP	0	0.024	0.003	14.825	-0.106	-0.106	0.000	0.000	0.000	0.000
145	A	151	VAL	0	-0.023	0.017	11.795	0.147	0.147	0.000	0.000	0.000	0.000
146	A	152	TYR	0	0.048	0.003	13.356	-0.181	-0.181	0.000	0.000	0.000	0.000
147	A	153	ASP	-1	-0.741	-0.850	9.829	-1.218	-1.218	0.000	0.000	0.000	0.000
148	A	154	LEU	0	0.011	0.015	12.375	0.010	0.010	0.000	0.000	0.000	0.000
149	A	155	VAL	0	0.013	0.017	9.996	0.063	0.063	0.000	0.000	0.000	0.000
150	A	156	ILE	0	0.033	0.015	12.605	0.091	0.091	0.000	0.000	0.000	0.000
151	A	157	PRO	0	-0.030	-0.027	12.884	0.048	0.048	0.000	0.000	0.000	0.000
152	A	158	GLU	-1	-0.923	-0.912	13.971	-0.026	-0.026	0.000	0.000	0.000	0.000
153	A	159	THR	0	0.021	-0.023	16.001	0.033	0.033	0.000	0.000	0.000	0.000
154	A	160	HIS	0	-0.076	-0.023	11.109	0.071	0.071	0.000	0.000	0.000	0.000
155	A	161	ASN	0	-0.009	-0.007	13.007	-0.046	-0.046	0.000	0.000	0.000	0.000
156	A	162	PHE	0	0.043	0.038	14.478	0.024	0.024	0.000	0.000	0.000	0.000
157	A	163	ILE	0	-0.031	-0.007	18.403	0.001	0.001	0.000	0.000	0.000	0.000
158	A	164	ALA	0	-0.002	0.006	21.108	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	165	PRO	0	0.045	0.019	22.658	0.030	0.030	0.000	0.000	0.000	0.000
160	A	166	ASN	0	-0.062	-0.032	24.278	0.010	0.010	0.000	0.000	0.000	0.000
161	A	167	GLY	0	0.048	0.025	25.606	0.017	0.017	0.000	0.000	0.000	0.000
162	A	168	LEU	0	-0.038	-0.010	21.128	0.013	0.013	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.000	0.010	18.534	-0.025	-0.025	0.000	0.000	0.000	0.000
164	A	170	LEU	0	-0.036	-0.007	16.284	0.010	0.010	0.000	0.000	0.000	0.000
165	A	171	HIS	1	0.886	0.936	10.119	0.221	0.221	0.000	0.000	0.000	0.000
166	A	172	ASN	0	0.014	-0.031	9.427	0.042	0.042	0.000	0.000	0.000	0.000
167	A	173	ALA	0	-0.026	0.001	6.657	0.251	0.251	0.000	0.000	0.000	0.000
168	A	174	GLN	0	0.001	0.007	1.958	-1.740	-1.636	2.971	-1.720	-1.354	-0.001

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:SER)