FMO DATABASE

FMODB ID: 17ZLZ

Calculation Name: 2EUI-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 2EUI

Chain ID: A

ChEMBL ID:
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UniProt ID: Q9HX01

Base Structure: X-ray

Registration Date: 2023-09-20

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	153
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1544219.703661
FMO2-HF: Nuclear repulsion	1481132.085864
FMO2-HF: Total energy	-63087.617797
FMO2-MP2: Total energy	-63272.093031

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:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-20.613	-20.917	22.608	-8.451	-13.853	-0.041

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : 0.021

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	3	ILE	0	-0.033	-0.012	3.628	-0.603	1.235	0.002	-0.872	-0.968	0.004
4	A	4	VAL	0	0.024	0.012	6.210	0.577	0.577	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.054	-0.029	9.593	0.247	0.247	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.009	0.002	12.690	0.064	0.064	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.019	-0.045	14.154	0.053	0.053	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.048	-0.047	17.281	0.035	0.035	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.873	-0.903	16.758	-0.413	-0.413	0.000	0.000	0.000	0.000
10	A	10	HIS	0	0.108	0.053	12.601	0.068	0.068	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.032	0.006	15.363	0.058	0.058	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.803	-0.895	17.823	0.011	0.011	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.022	0.005	10.378	0.047	0.047	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.001	-0.015	12.866	0.067	0.067	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.028	-0.018	14.570	0.039	0.039	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.019	0.008	15.829	0.013	0.013	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.018	0.006	10.745	0.027	0.027	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.008	-0.011	15.150	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.039	-0.014	16.980	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.953	0.985	16.004	-0.584	-0.584	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.056	-0.044	15.451	0.016	0.016	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.866	0.932	17.357	-0.076	-0.076	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.911	-0.970	20.918	0.241	0.241	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.069	-0.040	18.316	0.018	0.018	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.032	-0.024	16.509	0.031	0.031	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.028	0.034	22.249	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.052	-0.013	23.876	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.040	0.021	25.950	0.017	0.017	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.090	0.028	24.584	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.075	-0.054	24.719	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.073	0.037	24.230	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.880	-0.937	24.480	0.027	0.027	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.006	-0.005	26.618	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.026	-0.010	21.993	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.883	0.919	21.715	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.853	0.898	23.072	0.041	0.041	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.006	-0.014	21.601	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.058	0.021	17.956	-0.025	-0.025	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.766	-0.832	21.350	-0.135	-0.135	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.905	0.952	23.532	0.051	0.051	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.874	0.940	20.774	0.137	0.137	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.038	0.027	16.966	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.829	0.890	21.028	0.128	0.128	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.785	0.885	24.482	0.134	0.134	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.930	0.978	22.080	0.298	0.298	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.818	-0.891	23.127	-0.165	-0.165	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.074	-0.064	19.062	0.012	0.012	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.000	0.022	14.588	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.015	-0.004	12.764	0.023	0.023	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.025	-0.029	8.934	-0.077	-0.077	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.008	-0.001	8.330	0.273	0.273	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.024	0.008	2.964	-1.009	-0.661	0.036	-0.113	-0.270	0.000
53	A	53	LEU	0	-0.018	-0.016	4.013	1.208	1.682	0.001	-0.092	-0.383	0.000
54	A	54	ALA	0	0.019	-0.010	2.677	-6.271	-4.238	5.265	-3.597	-3.702	-0.032
55	A	55	ASP	-1	-0.935	-0.998	2.280	-6.276	-13.688	14.891	-2.533	-4.946	-0.005
56	A	56	GLU	-1	-0.979	-0.974	3.590	-0.114	-0.015	0.044	0.299	-0.442	0.000
57	A	57	GLU	-1	-0.779	-0.878	7.048	1.825	1.825	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.829	-0.915	6.863	-0.429	-0.429	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.834	0.910	6.443	-3.315	-3.315	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.048	-0.029	6.632	0.164	0.164	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.020	-0.001	2.790	-0.169	0.607	0.252	-0.217	-0.811	0.000
62	A	62	GLY	0	0.044	0.004	6.805	0.238	0.238	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.042	-0.012	7.717	-0.462	-0.462	0.000	0.000	0.000	0.000
64	A	64	CYS	0	-0.037	-0.018	9.519	0.153	0.153	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.024	0.016	11.515	-0.096	-0.096	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.002	-0.003	13.788	0.053	0.053	0.000	0.000	0.000	0.000
67	A	67	TYR	0	0.007	-0.014	17.525	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.024	0.003	21.188	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.015	0.002	23.093	0.033	0.033	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.040	0.003	26.193	-0.027	-0.027	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.018	0.010	28.806	0.019	0.019	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.045	-0.007	31.023	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.026	0.015	34.530	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.004	0.004	30.830	0.004	0.004	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.012	0.007	32.680	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.964	0.995	27.423	0.229	0.229	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.899	0.960	22.816	0.320	0.320	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.041	-0.018	24.235	0.007	0.007	0.000	0.000	0.000	0.000
79	A	79	TRP	0	0.013	-0.005	19.283	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.010	0.006	21.133	0.018	0.018	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.005	0.001	14.432	-0.043	-0.043	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.047	-0.039	18.311	0.046	0.046	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.770	-0.835	15.600	-0.065	-0.065	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.004	-0.006	9.537	-0.106	-0.106	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.028	-0.002	11.048	0.097	0.097	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.041	-0.016	7.805	-0.103	-0.103	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.034	0.027	9.688	-0.122	-0.122	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.869	-0.936	11.243	0.877	0.877	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.917	-0.961	11.213	1.214	1.214	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.078	-0.016	7.267	0.447	0.447	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.996	0.987	6.301	-3.668	-3.668	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.986	0.981	8.027	-0.228	-0.228	0.000	0.000	0.000	0.000
93	A	93	GLN	0	0.005	0.010	8.667	0.081	0.081	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.011	0.006	4.781	-0.463	-0.350	-0.001	-0.014	-0.098	0.000
95	A	95	VAL	0	0.033	0.011	3.589	-0.012	0.454	0.010	-0.132	-0.344	0.000
96	A	96	ALA	0	0.003	-0.003	4.949	-1.323	-1.353	-0.001	-0.002	0.033	0.000
97	A	97	ASP	-1	-0.866	-0.945	7.105	0.069	0.069	0.000	0.000	0.000	0.000
98	A	98	HIS	0	0.015	0.010	2.518	-4.094	-3.147	2.110	-1.174	-1.884	-0.008
99	A	99	LEU	0	-0.020	0.006	5.000	-0.437	-0.393	-0.001	-0.004	-0.038	0.000
100	A	100	LEU	0	0.037	0.013	7.207	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	101	GLN	0	-0.047	-0.014	8.096	-0.187	-0.187	0.000	0.000	0.000	0.000
102	A	102	HIS	0	0.046	0.019	7.574	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.015	-0.013	9.532	0.156	0.156	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.879	0.920	12.315	0.391	0.391	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.002	-0.013	12.266	0.193	0.193	0.000	0.000	0.000	0.000
106	A	106	MET	0	0.110	0.100	13.910	0.047	0.047	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.025	-0.013	15.640	0.088	0.088	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.886	0.944	17.254	0.450	0.450	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.909	-0.949	15.306	-0.828	-0.828	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.084	-0.046	19.506	0.052	0.052	0.000	0.000	0.000	0.000
111	A	111	HIS	0	-0.037	-0.025	21.819	0.063	0.063	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.035	-0.010	21.725	0.032	0.032	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.058	-0.028	23.665	0.006	0.006	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.959	0.965	23.306	0.156	0.156	0.000	0.000	0.000	0.000
115	A	115	MET	0	0.024	0.022	15.570	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.947	0.973	21.348	0.116	0.116	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.024	0.021	19.089	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.026	-0.025	21.712	0.010	0.010	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.017	-0.012	21.081	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.053	0.036	23.389	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.032	0.011	25.182	0.008	0.008	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.903	-0.935	27.074	0.113	0.113	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.081	-0.033	21.417	0.037	0.037	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.815	-0.909	22.023	0.154	0.154	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.024	-0.021	17.350	0.008	0.008	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.015	-0.017	17.504	0.006	0.006	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.057	0.012	18.210	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.971	1.001	16.834	-0.279	-0.279	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.064	-0.040	13.302	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.034	0.008	15.808	-0.048	-0.048	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.875	-0.929	17.674	0.037	0.037	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.106	-0.049	15.797	0.011	0.011	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.019	-0.002	12.809	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.090	-0.048	15.942	-0.079	-0.079	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.029	-0.018	16.764	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ARG	1	1.000	0.994	21.122	0.045	0.045	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.891	-0.939	24.762	0.007	0.007	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.931	-0.973	27.501	-0.051	-0.051	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.054	-0.033	30.167	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.968	-0.965	33.418	-0.027	-0.027	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.058	-0.030	32.961	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.926	0.974	34.897	0.018	0.018	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.010	-0.008	30.971	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	144	TYR	0	0.033	0.008	34.336	0.010	0.010	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.012	-0.021	33.131	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.008	0.004	35.299	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.025	0.013	35.733	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.039	0.000	35.904	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.028	-0.032	34.366	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.908	-0.940	35.049	0.023	0.023	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.953	-0.983	30.504	0.029	0.029	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.011	0.006	30.112	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.006	0.018	31.426	0.003	0.003	0.000	0.000	0.000	0.000

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