FMO DATABASE

FMODB ID: 52V9Z

Calculation Name: 1E5P-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: 1E5P

Chain ID: A

ChEMBL ID:
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UniProt ID: P09465

Base Structure: X-ray

Registration Date: 2023-09-19

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	147
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1485765.746682
FMO2-HF: Nuclear repulsion	1425496.30884
FMO2-HF: Total energy	-60269.437842
FMO2-MP2: Total energy	-60443.120019

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:3:PHE)

Summations of interaction energy for fragment #1(A:3:PHE)

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.
-18.033	-3.652	10.585	-6.495	-18.472	-0.003

Interaction energy analysis for fragmet #1(A:3:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / q_NPA : 0.004

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	5	GLU	-1	-0.979	-0.989	3.273	0.932	3.283	0.020	-0.832	-1.539	0.001
4	A	6	LEU	0	0.027	0.005	2.335	-1.853	-0.371	1.569	-0.759	-2.291	-0.001
5	A	7	GLN	0	-0.043	-0.010	5.195	0.097	0.173	-0.001	-0.004	-0.071	0.000
6	A	8	GLY	0	-0.031	-0.019	8.275	0.201	0.201	0.000	0.000	0.000	0.000
7	A	9	LYS	1	0.897	0.948	11.637	-0.037	-0.037	0.000	0.000	0.000	0.000
8	A	10	TRP	0	-0.078	-0.043	8.433	0.085	0.085	0.000	0.000	0.000	0.000
9	A	11	TYR	0	0.026	0.015	14.006	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	12	THR	0	0.019	-0.006	15.629	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	13	ILE	0	-0.056	-0.007	16.449	0.007	0.007	0.000	0.000	0.000	0.000
12	A	14	VAL	0	0.022	-0.005	17.034	0.002	0.002	0.000	0.000	0.000	0.000
13	A	15	ILE	0	-0.008	0.000	16.970	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	16	ALA	0	0.023	0.026	17.418	0.007	0.007	0.000	0.000	0.000	0.000
15	A	17	ALA	0	0.002	-0.008	17.960	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	18	ASP	-1	-0.748	-0.852	20.071	-0.111	-0.111	0.000	0.000	0.000	0.000
17	A	19	ASN	0	-0.060	-0.022	21.990	0.011	0.011	0.000	0.000	0.000	0.000
18	A	20	LEU	0	0.033	0.014	23.895	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.821	-0.926	25.490	-0.083	-0.083	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.818	0.903	22.364	0.120	0.120	0.000	0.000	0.000	0.000
21	A	23	ILE	0	-0.053	-0.028	20.348	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.883	-0.926	23.507	-0.048	-0.048	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.984	-0.999	26.740	-0.050	-0.050	0.000	0.000	0.000	0.000
24	A	26	GLY	0	-0.022	-0.015	28.092	0.001	0.001	0.000	0.000	0.000	0.000
25	A	27	GLY	0	-0.005	0.014	26.097	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	28	PRO	0	-0.018	-0.017	23.657	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.032	-0.026	18.970	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.842	0.915	19.772	0.058	0.058	0.000	0.000	0.000	0.000
29	A	31	PHE	0	-0.024	-0.010	13.576	0.000	0.000	0.000	0.000	0.000	0.000
30	A	32	TYR	0	-0.005	0.019	18.545	0.004	0.004	0.000	0.000	0.000	0.000
31	A	33	PHE	0	-0.015	-0.019	10.675	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.708	0.815	15.345	0.087	0.087	0.000	0.000	0.000	0.000
33	A	35	HIS	0	-0.088	-0.066	13.256	0.075	0.075	0.000	0.000	0.000	0.000
34	A	36	ILE	0	-0.015	0.008	6.749	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.779	-0.851	9.895	-0.188	-0.188	0.000	0.000	0.000	0.000
36	A	38	CYS	0	-0.008	0.008	2.570	-1.818	-0.769	0.363	-0.309	-1.103	-0.001
37	A	39	TYR	0	-0.003	-0.013	7.636	0.255	0.255	0.000	0.000	0.000	0.000
38	A	40	LYS	1	0.800	0.878	7.897	0.245	0.245	0.000	0.000	0.000	0.000
39	A	41	ASN	0	-0.006	-0.004	5.053	0.196	0.196	0.000	0.000	0.000	0.000
40	A	43	SER	0	0.005	0.007	4.186	-1.137	-0.754	0.000	-0.066	-0.319	0.000
41	A	44	GLU	-1	-0.816	-0.879	5.964	-0.316	-0.316	0.000	0.000	0.000	0.000
42	A	45	MET	0	-0.010	-0.006	3.803	-0.180	0.016	0.000	-0.022	-0.174	0.000
43	A	46	GLU	-1	-0.883	-0.932	7.418	-0.163	-0.163	0.000	0.000	0.000	0.000
44	A	47	ILE	0	-0.013	-0.003	8.886	0.002	0.002	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.006	-0.012	11.843	0.040	0.040	0.000	0.000	0.000	0.000
46	A	49	PHE	0	-0.013	-0.017	15.173	0.011	0.011	0.000	0.000	0.000	0.000
47	A	50	TYR	0	0.021	-0.004	17.326	0.001	0.001	0.000	0.000	0.000	0.000
48	A	51	VAL	0	0.062	0.034	20.303	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	52	ILE	0	0.013	0.007	22.742	0.004	0.004	0.000	0.000	0.000	0.000
50	A	53	THR	0	0.040	0.012	26.095	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	54	ASN	0	-0.031	-0.022	28.273	0.003	0.003	0.000	0.000	0.000	0.000
52	A	55	ASN	0	-0.018	-0.015	31.500	0.002	0.002	0.000	0.000	0.000	0.000
53	A	56	GLN	0	0.011	0.015	30.446	0.005	0.005	0.000	0.000	0.000	0.000
54	A	57	CYS	0	-0.043	0.005	24.101	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	58	SER	0	0.019	0.014	24.225	0.004	0.004	0.000	0.000	0.000	0.000
56	A	59	LYS	1	0.927	0.970	20.153	0.092	0.092	0.000	0.000	0.000	0.000
57	A	60	THR	0	-0.045	-0.022	18.686	0.003	0.003	0.000	0.000	0.000	0.000
58	A	61	THR	0	0.012	0.010	16.026	0.002	0.002	0.000	0.000	0.000	0.000
59	A	62	VAL	0	-0.005	0.010	13.102	0.013	0.013	0.000	0.000	0.000	0.000
60	A	63	ILE	0	0.023	0.013	11.397	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	64	GLY	0	-0.002	0.025	9.115	0.063	0.063	0.000	0.000	0.000	0.000
62	A	65	TYR	0	-0.021	-0.019	8.578	-0.144	-0.144	0.000	0.000	0.000	0.000
63	A	66	LEU	0	-0.006	0.010	2.498	-1.025	-0.038	0.696	-0.285	-1.398	0.000
64	A	67	LYS	1	0.793	0.888	5.994	0.883	0.883	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.004	-0.007	6.096	-0.251	-0.251	0.000	0.000	0.000	0.000
66	A	69	ASN	0	-0.010	0.010	7.471	-0.117	-0.117	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.017	0.012	3.393	-0.055	0.165	0.013	-0.043	-0.191	0.000
68	A	71	THR	0	-0.072	-0.041	2.823	-2.912	-1.097	0.402	-0.966	-1.251	-0.011
69	A	72	TYR	0	-0.009	-0.032	2.594	-4.811	-2.684	4.220	-1.547	-4.800	-0.008
70	A	73	GLU	-1	-0.802	-0.885	6.694	-0.343	-0.343	0.000	0.000	0.000	0.000
71	A	74	THR	0	-0.024	-0.043	10.459	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	75	GLN	0	-0.042	-0.015	13.282	0.043	0.043	0.000	0.000	0.000	0.000
73	A	76	PHE	0	0.025	0.000	17.029	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	77	GLU	-1	-0.888	-0.923	18.777	-0.126	-0.126	0.000	0.000	0.000	0.000
75	A	78	GLY	0	0.005	0.013	20.376	0.007	0.007	0.000	0.000	0.000	0.000
76	A	79	ASN	0	-0.091	-0.048	16.351	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	80	ASN	0	0.012	0.004	13.397	0.032	0.032	0.000	0.000	0.000	0.000
78	A	81	ILE	0	0.019	0.012	9.492	-0.053	-0.053	0.000	0.000	0.000	0.000
79	A	82	PHE	0	0.000	-0.015	7.336	0.029	0.029	0.000	0.000	0.000	0.000
80	A	83	GLN	0	-0.012	-0.008	3.351	-0.402	0.233	0.021	-0.163	-0.493	0.001
81	A	84	PRO	0	-0.004	0.003	2.690	-3.362	-1.413	3.024	-1.196	-3.776	0.017
82	A	85	LEU	0	-0.070	-0.033	4.140	-0.877	-0.612	0.000	-0.044	-0.221	0.000
83	A	86	TYR	0	0.012	-0.006	6.475	-0.062	-0.062	0.000	0.000	0.000	0.000
84	A	87	ILE	0	-0.011	0.004	2.689	-1.031	-0.185	0.258	-0.259	-0.845	-0.001
85	A	88	THR	0	0.028	0.022	7.224	0.113	0.113	0.000	0.000	0.000	0.000
86	A	89	SER	0	0.008	-0.011	9.383	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.898	-0.956	11.295	0.107	0.107	0.000	0.000	0.000	0.000
88	A	91	LYS	1	0.808	0.868	11.554	-0.128	-0.128	0.000	0.000	0.000	0.000
89	A	92	ILE	0	0.017	0.031	6.694	0.027	0.027	0.000	0.000	0.000	0.000
90	A	93	PHE	0	0.024	0.020	8.693	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	94	PHE	0	0.031	0.004	6.036	0.004	0.004	0.000	0.000	0.000	0.000
92	A	95	THR	0	0.003	0.017	7.906	-0.068	-0.068	0.000	0.000	0.000	0.000
93	A	96	ASN	0	0.000	-0.046	9.443	0.006	0.006	0.000	0.000	0.000	0.000
94	A	97	LYS	1	0.892	0.961	11.957	0.233	0.233	0.000	0.000	0.000	0.000
95	A	98	ASN	0	0.010	-0.008	14.324	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	99	MET	0	0.035	0.027	17.142	0.012	0.012	0.000	0.000	0.000	0.000
97	A	100	ASP	-1	-0.736	-0.861	19.595	-0.127	-0.127	0.000	0.000	0.000	0.000
98	A	101	ARG	1	0.951	0.953	22.481	0.131	0.131	0.000	0.000	0.000	0.000
99	A	102	ALA	0	-0.054	-0.022	25.067	0.004	0.004	0.000	0.000	0.000	0.000
100	A	103	GLY	0	-0.021	-0.004	23.919	0.004	0.004	0.000	0.000	0.000	0.000
101	A	104	GLN	0	-0.087	-0.043	23.806	0.003	0.003	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.894	-0.955	17.112	-0.203	-0.203	0.000	0.000	0.000	0.000
103	A	106	THR	0	-0.026	-0.007	19.134	0.016	0.016	0.000	0.000	0.000	0.000
104	A	107	ASN	0	-0.025	-0.012	16.062	-0.037	-0.037	0.000	0.000	0.000	0.000
105	A	108	MET	0	0.019	0.013	14.938	0.010	0.010	0.000	0.000	0.000	0.000
106	A	109	ILE	0	-0.021	-0.008	12.540	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	110	VAL	0	-0.017	0.003	12.527	0.003	0.003	0.000	0.000	0.000	0.000
108	A	111	VAL	0	0.008	0.010	12.042	0.010	0.010	0.000	0.000	0.000	0.000
109	A	112	ALA	0	0.007	0.011	11.149	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	113	GLY	0	0.058	0.006	12.866	0.023	0.023	0.000	0.000	0.000	0.000
111	A	114	LYS	1	0.844	0.926	11.026	-0.077	-0.077	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.012	0.006	16.239	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	116	ASN	0	-0.057	-0.016	19.579	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	117	ALA	0	0.041	0.020	19.833	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.024	-0.011	17.088	0.010	0.010	0.000	0.000	0.000	0.000
116	A	119	THR	0	-0.002	-0.023	19.542	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	120	PRO	0	0.013	-0.003	21.115	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	121	GLU	-1	-0.904	-0.949	19.355	0.087	0.087	0.000	0.000	0.000	0.000
119	A	122	GLU	-1	-0.759	-0.838	15.964	0.077	0.077	0.000	0.000	0.000	0.000
120	A	123	ASN	0	-0.038	-0.034	17.170	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.857	-0.909	19.436	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	125	ILE	0	-0.016	-0.010	13.034	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	126	LEU	0	-0.006	-0.002	15.285	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	127	VAL	0	0.010	0.007	16.288	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	128	GLN	0	-0.075	-0.044	16.505	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	129	PHE	0	0.017	0.002	10.009	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	130	ALA	0	-0.008	-0.005	14.902	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	131	HIS	0	0.005	-0.003	17.779	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	132	GLU	-1	-0.967	-0.979	12.675	-0.186	-0.186	0.000	0.000	0.000	0.000
130	A	133	LYS	1	0.835	0.916	10.153	0.225	0.225	0.000	0.000	0.000	0.000
131	A	134	LYS	1	0.882	0.942	16.367	0.077	0.077	0.000	0.000	0.000	0.000
132	A	135	ILE	0	-0.014	0.003	16.704	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	136	PRO	0	0.021	0.012	20.597	0.006	0.006	0.000	0.000	0.000	0.000
134	A	137	VAL	0	0.051	0.010	22.119	0.000	0.000	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-1.003	-0.991	23.586	-0.039	-0.039	0.000	0.000	0.000	0.000
136	A	139	ASN	0	-0.025	-0.024	22.973	0.005	0.005	0.000	0.000	0.000	0.000
137	A	140	ILE	0	-0.017	-0.016	20.015	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	141	LEU	0	0.000	0.006	21.686	0.007	0.007	0.000	0.000	0.000	0.000
139	A	142	ASN	0	-0.005	-0.016	21.728	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	143	ILE	0	-0.003	-0.003	20.380	0.000	0.000	0.000	0.000	0.000	0.000
141	A	144	LEU	0	0.060	0.034	20.854	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	145	ALA	0	-0.044	-0.022	22.864	0.001	0.001	0.000	0.000	0.000	0.000
143	A	146	THR	0	-0.038	-0.002	25.254	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	147	ASP	-1	-0.790	-0.868	21.216	-0.062	-0.062	0.000	0.000	0.000	0.000
145	A	148	THR	0	0.002	-0.004	24.566	0.004	0.004	0.000	0.000	0.000	0.000
146	A	150	PRO	0	0.029	0.008	25.426	0.004	0.004	0.000	0.000	0.000	0.000
147	A	151	GLU	-1	-0.886	-0.936	21.693	-0.027	-0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:PHE)