FMO DATABASE

FMODB ID: YZG62

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	OptAll
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	-1486600.635213
FMO2-HF: Nuclear repulsion	1426330.856256
FMO2-HF: Total energy	-60269.778957
FMO2-MP2: Total energy	-60443.408559

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.
-29.751	-16.465	15.162	-9.289	-19.161	-0.045

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 : 0.009 / 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	5	GLU	-1	-0.890	-0.954	1.930	-14.660	-13.599	7.560	-4.253	-4.368	-0.052
4	A	6	LEU	0	0.002	-0.006	2.490	-0.395	1.264	1.104	-0.660	-2.103	0.001
5	A	7	GLN	0	-0.016	0.001	5.227	0.609	0.676	-0.001	-0.003	-0.063	0.000
6	A	8	GLY	0	-0.038	-0.020	8.302	0.067	0.067	0.000	0.000	0.000	0.000
7	A	9	LYS	1	0.863	0.909	11.825	0.259	0.259	0.000	0.000	0.000	0.000
8	A	10	TRP	0	-0.058	-0.028	8.091	0.028	0.028	0.000	0.000	0.000	0.000
9	A	11	TYR	0	-0.023	-0.028	14.097	0.038	0.038	0.000	0.000	0.000	0.000
10	A	12	THR	0	0.008	-0.016	15.529	-0.040	-0.040	0.000	0.000	0.000	0.000
11	A	13	ILE	0	-0.040	0.004	16.130	0.020	0.020	0.000	0.000	0.000	0.000
12	A	14	VAL	0	0.028	-0.003	16.925	0.022	0.022	0.000	0.000	0.000	0.000
13	A	15	ILE	0	0.001	0.006	16.748	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	16	ALA	0	0.021	0.025	17.217	0.000	0.000	0.000	0.000	0.000	0.000
15	A	17	ALA	0	0.023	0.007	17.525	0.007	0.007	0.000	0.000	0.000	0.000
16	A	18	ASP	-1	-0.746	-0.857	19.530	-0.025	-0.025	0.000	0.000	0.000	0.000
17	A	19	ASN	0	-0.075	-0.033	21.550	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	20	LEU	0	0.033	0.022	23.126	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.791	-0.912	25.159	-0.039	-0.039	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.783	0.879	21.728	0.018	0.018	0.000	0.000	0.000	0.000
21	A	23	ILE	0	-0.061	-0.027	20.038	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.872	-0.932	23.241	-0.062	-0.062	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.979	-0.998	26.684	-0.067	-0.067	0.000	0.000	0.000	0.000
24	A	26	GLY	0	-0.031	-0.016	28.398	0.004	0.004	0.000	0.000	0.000	0.000
25	A	27	GLY	0	0.027	0.030	25.804	0.004	0.004	0.000	0.000	0.000	0.000
26	A	28	PRO	0	-0.030	-0.022	23.565	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.019	-0.020	18.503	0.000	0.000	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.817	0.900	19.899	0.085	0.085	0.000	0.000	0.000	0.000
29	A	31	PHE	0	-0.043	-0.016	13.680	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	32	TYR	0	-0.016	0.007	18.905	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	33	PHE	0	-0.004	-0.013	11.118	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.721	0.813	15.680	0.195	0.195	0.000	0.000	0.000	0.000
33	A	35	HIS	0	-0.089	-0.075	13.413	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	36	ILE	0	0.005	0.022	7.200	0.082	0.082	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.817	-0.872	9.767	-0.533	-0.533	0.000	0.000	0.000	0.000
36	A	38	CYS	0	0.033	0.046	2.945	-0.678	0.238	0.151	-0.216	-0.851	0.000
37	A	39	TYR	0	-0.033	-0.030	7.449	0.182	0.182	0.000	0.000	0.000	0.000
38	A	40	LYS	1	0.794	0.863	8.144	-0.040	-0.040	0.000	0.000	0.000	0.000
39	A	41	ASN	0	-0.002	0.004	5.997	-0.044	-0.044	0.000	0.000	0.000	0.000
40	A	43	SER	0	-0.016	-0.004	4.284	-0.899	-0.571	0.000	-0.055	-0.273	0.000
41	A	44	GLU	-1	-0.816	-0.886	5.930	0.001	0.001	0.000	0.000	0.000	0.000
42	A	45	MET	0	0.004	0.005	4.057	-0.292	-0.139	-0.001	-0.011	-0.141	0.000
43	A	46	GLU	-1	-0.837	-0.892	7.680	-0.050	-0.050	0.000	0.000	0.000	0.000
44	A	47	ILE	0	-0.001	0.001	9.254	-0.103	-0.103	0.000	0.000	0.000	0.000
45	A	48	THR	0	0.001	-0.002	12.100	0.065	0.065	0.000	0.000	0.000	0.000
46	A	49	PHE	0	-0.028	-0.025	15.492	-0.028	-0.028	0.000	0.000	0.000	0.000
47	A	50	TYR	0	-0.017	-0.026	17.615	0.018	0.018	0.000	0.000	0.000	0.000
48	A	51	VAL	0	0.069	0.034	20.605	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	52	ILE	0	0.007	0.002	23.088	0.000	0.000	0.000	0.000	0.000	0.000
50	A	53	THR	0	0.057	0.022	25.972	0.003	0.003	0.000	0.000	0.000	0.000
51	A	54	ASN	0	-0.038	-0.029	28.469	0.001	0.001	0.000	0.000	0.000	0.000
52	A	55	ASN	0	-0.014	-0.007	31.683	0.000	0.000	0.000	0.000	0.000	0.000
53	A	56	GLN	0	0.002	0.006	30.585	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	57	CYS	0	-0.007	0.024	24.116	0.007	0.007	0.000	0.000	0.000	0.000
55	A	58	SER	0	0.019	0.019	24.265	0.001	0.001	0.000	0.000	0.000	0.000
56	A	59	LYS	1	0.914	0.966	20.596	0.146	0.146	0.000	0.000	0.000	0.000
57	A	60	THR	0	-0.059	-0.029	19.085	0.015	0.015	0.000	0.000	0.000	0.000
58	A	61	THR	0	-0.042	-0.027	15.890	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	62	VAL	0	0.017	0.013	13.414	0.024	0.024	0.000	0.000	0.000	0.000
60	A	63	ILE	0	0.026	0.017	11.642	-0.035	-0.035	0.000	0.000	0.000	0.000
61	A	64	GLY	0	0.008	0.024	9.601	0.046	0.046	0.000	0.000	0.000	0.000
62	A	65	TYR	0	-0.040	-0.028	8.669	-0.068	-0.068	0.000	0.000	0.000	0.000
63	A	66	LEU	0	-0.010	0.008	2.677	-0.911	0.012	0.392	-0.215	-1.100	-0.001
64	A	67	LYS	1	0.782	0.879	6.148	0.071	0.071	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.002	-0.012	6.283	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	69	ASN	0	-0.011	0.006	7.561	0.056	0.056	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.024	0.022	3.571	-0.065	0.123	0.005	-0.033	-0.161	0.000
68	A	71	THR	0	-0.066	-0.032	3.112	-2.166	-0.727	0.133	-0.715	-0.858	-0.007
69	A	72	TYR	0	0.002	-0.032	2.605	-4.326	-1.848	2.876	-1.380	-3.974	-0.005
70	A	73	GLU	-1	-0.800	-0.880	6.604	0.076	0.076	0.000	0.000	0.000	0.000
71	A	74	THR	0	-0.008	-0.039	10.415	-0.024	-0.024	0.000	0.000	0.000	0.000
72	A	75	GLN	0	-0.079	-0.040	13.278	0.012	0.012	0.000	0.000	0.000	0.000
73	A	76	PHE	0	0.030	0.011	17.050	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	77	GLU	-1	-0.887	-0.929	18.901	-0.031	-0.031	0.000	0.000	0.000	0.000
75	A	78	GLY	0	0.008	0.012	19.920	0.002	0.002	0.000	0.000	0.000	0.000
76	A	79	ASN	0	-0.100	-0.043	16.639	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	80	ASN	0	0.011	0.006	13.456	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	81	ILE	0	0.007	0.006	9.460	0.005	0.005	0.000	0.000	0.000	0.000
79	A	82	PHE	0	0.013	-0.003	7.724	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	83	GLN	0	-0.020	-0.014	3.163	-0.469	0.242	0.045	-0.204	-0.552	0.001
81	A	84	PRO	0	-0.008	-0.003	2.869	-3.657	-1.475	2.609	-1.203	-3.588	0.018
82	A	85	LEU	0	-0.032	0.003	4.022	-0.799	-0.495	0.001	-0.065	-0.240	0.000
83	A	86	TYR	0	0.008	-0.007	6.335	-0.159	-0.159	0.000	0.000	0.000	0.000
84	A	87	ILE	0	-0.014	-0.005	2.669	-0.838	0.039	0.288	-0.276	-0.889	0.000
85	A	88	THR	0	0.015	0.005	7.281	0.043	0.043	0.000	0.000	0.000	0.000
86	A	89	SER	0	-0.016	-0.023	9.135	-0.099	-0.099	0.000	0.000	0.000	0.000
87	A	90	ASP	-1	-0.871	-0.915	11.003	-0.447	-0.447	0.000	0.000	0.000	0.000
88	A	91	LYS	1	0.802	0.861	11.389	0.442	0.442	0.000	0.000	0.000	0.000
89	A	92	ILE	0	0.012	0.018	6.639	-0.184	-0.184	0.000	0.000	0.000	0.000
90	A	93	PHE	0	0.020	0.012	8.645	0.137	0.137	0.000	0.000	0.000	0.000
91	A	94	PHE	0	0.041	0.010	6.195	0.041	0.041	0.000	0.000	0.000	0.000
92	A	95	THR	0	-0.031	-0.015	7.726	-0.125	-0.125	0.000	0.000	0.000	0.000
93	A	96	ASN	0	-0.002	-0.045	9.204	0.133	0.133	0.000	0.000	0.000	0.000
94	A	97	LYS	1	0.828	0.908	11.768	-0.045	-0.045	0.000	0.000	0.000	0.000
95	A	98	ASN	0	0.024	0.001	14.277	0.004	0.004	0.000	0.000	0.000	0.000
96	A	99	MET	0	0.010	0.020	17.211	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	100	ASP	-1	-0.731	-0.861	19.464	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	101	ARG	1	0.947	0.954	22.193	0.008	0.008	0.000	0.000	0.000	0.000
99	A	102	ALA	0	-0.050	-0.018	24.763	0.002	0.002	0.000	0.000	0.000	0.000
100	A	103	GLY	0	-0.028	-0.014	23.600	0.001	0.001	0.000	0.000	0.000	0.000
101	A	104	GLN	0	-0.077	-0.043	23.711	0.001	0.001	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.797	-0.890	16.953	0.014	0.014	0.000	0.000	0.000	0.000
103	A	106	THR	0	-0.014	-0.006	18.589	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	107	ASN	0	-0.026	-0.001	15.714	0.013	0.013	0.000	0.000	0.000	0.000
105	A	108	MET	0	0.023	0.021	14.386	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	109	ILE	0	-0.020	-0.002	12.195	0.019	0.019	0.000	0.000	0.000	0.000
107	A	110	VAL	0	-0.016	-0.004	12.298	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	111	VAL	0	-0.003	0.006	11.834	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	112	ALA	0	0.030	0.023	11.059	0.017	0.017	0.000	0.000	0.000	0.000
110	A	113	GLY	0	0.045	0.001	12.716	-0.053	-0.053	0.000	0.000	0.000	0.000
111	A	114	LYS	1	0.817	0.911	10.621	0.770	0.770	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.019	0.012	15.792	0.027	0.027	0.000	0.000	0.000	0.000
113	A	116	ASN	0	-0.048	-0.016	19.088	0.036	0.036	0.000	0.000	0.000	0.000
114	A	117	ALA	0	0.042	0.013	19.127	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.026	-0.002	16.649	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	119	THR	0	0.002	-0.026	19.200	0.029	0.029	0.000	0.000	0.000	0.000
117	A	120	PRO	0	0.000	-0.016	20.731	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	121	GLU	-1	-0.899	-0.943	18.939	-0.196	-0.196	0.000	0.000	0.000	0.000
119	A	122	GLU	-1	-0.754	-0.832	15.673	-0.337	-0.337	0.000	0.000	0.000	0.000
120	A	123	ASN	0	-0.053	-0.038	16.793	0.006	0.006	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.844	-0.899	19.161	-0.113	-0.113	0.000	0.000	0.000	0.000
122	A	125	ILE	0	-0.012	-0.004	12.832	0.006	0.006	0.000	0.000	0.000	0.000
123	A	126	LEU	0	-0.011	-0.005	15.004	0.005	0.005	0.000	0.000	0.000	0.000
124	A	127	VAL	0	0.014	0.005	16.051	0.019	0.019	0.000	0.000	0.000	0.000
125	A	128	GLN	0	-0.092	-0.059	16.329	0.007	0.007	0.000	0.000	0.000	0.000
126	A	129	PHE	0	0.030	0.003	9.978	0.010	0.010	0.000	0.000	0.000	0.000
127	A	130	ALA	0	-0.011	0.002	14.716	0.019	0.019	0.000	0.000	0.000	0.000
128	A	131	HIS	0	0.013	-0.001	17.772	0.018	0.018	0.000	0.000	0.000	0.000
129	A	132	GLU	-1	-0.979	-0.991	12.388	-0.106	-0.106	0.000	0.000	0.000	0.000
130	A	133	LYS	1	0.830	0.905	9.931	0.062	0.062	0.000	0.000	0.000	0.000
131	A	134	LYS	1	0.883	0.948	16.238	0.047	0.047	0.000	0.000	0.000	0.000
132	A	135	ILE	0	-0.020	0.016	16.313	0.005	0.005	0.000	0.000	0.000	0.000
133	A	136	PRO	0	0.012	0.007	20.226	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	137	VAL	0	0.022	-0.005	22.248	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.968	-0.985	23.502	-0.058	-0.058	0.000	0.000	0.000	0.000
136	A	139	ASN	0	-0.016	-0.016	22.777	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	140	ILE	0	-0.037	-0.021	19.762	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	141	LEU	0	0.004	0.010	21.482	0.000	0.000	0.000	0.000	0.000	0.000
139	A	142	ASN	0	0.003	-0.012	21.481	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	143	ILE	0	-0.011	0.014	19.984	0.010	0.010	0.000	0.000	0.000	0.000
141	A	144	LEU	0	0.090	0.047	20.929	0.007	0.007	0.000	0.000	0.000	0.000
142	A	145	ALA	0	-0.063	-0.031	22.696	0.005	0.005	0.000	0.000	0.000	0.000
143	A	146	THR	0	-0.028	-0.008	25.170	0.011	0.011	0.000	0.000	0.000	0.000
144	A	147	ASP	-1	-0.816	-0.875	21.241	-0.161	-0.161	0.000	0.000	0.000	0.000
145	A	148	THR	0	0.001	-0.008	24.646	0.001	0.001	0.000	0.000	0.000	0.000
146	A	150	PRO	0	0.036	0.018	25.263	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	151	GLU	-1	-0.811	-0.854	21.784	-0.215	-0.215	0.000	0.000	0.000	0.000

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