FMO DATABASE

FMODB ID: 1JGLZ

Calculation Name: 2E4M-C-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E4M

Chain ID: C

ChEMBL ID:

UniProt ID: Q9LBR4

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	144
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1410224.410902
FMO2-HF: Nuclear repulsion	1353477.574161
FMO2-HF: Total energy	-56746.836741
FMO2-MP2: Total energy	-56916.128245

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(C:3:ACE )

Summations of interaction energy for fragment #1(C:3:ACE )

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.
1.569	2.449	0.072	-0.452	-0.501	0

Interaction energy analysis for fragmet #1(C:3:ACE )

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 : -0.027

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].
3	C	5	ARG	1	0.923	0.954	3.866	1.823	2.435	-0.005	-0.309	-0.299
4	C	6	THR	0	0.075	0.075	7.183	-0.047	-0.047	0.000	0.000	0.000
5	C	7	PHE	0	-0.067	-0.051	10.424	0.092	0.092	0.000	0.000	0.000
6	C	8	LEU	0	0.042	0.023	13.486	0.044	0.044	0.000	0.000	0.000
7	C	9	PRO	0	-0.018	0.012	15.701	-0.003	-0.003	0.000	0.000	0.000
8	C	10	ASN	0	0.120	0.062	19.421	-0.022	-0.022	0.000	0.000	0.000
9	C	11	GLY	0	-0.049	-0.028	22.153	0.016	0.016	0.000	0.000	0.000
10	C	12	ASN	0	0.026	0.014	23.536	-0.017	-0.017	0.000	0.000	0.000
11	C	13	TYR	0	-0.008	-0.031	18.382	0.003	0.003	0.000	0.000	0.000
12	C	14	LYS	1	0.894	0.970	22.333	0.055	0.055	0.000	0.000	0.000
13	C	15	ILE	0	0.012	0.003	18.382	-0.009	-0.009	0.000	0.000	0.000
14	C	16	LYS	1	0.892	0.969	19.281	0.027	0.027	0.000	0.000	0.000
15	C	17	SER	0	0.045	0.030	17.911	-0.013	-0.013	0.000	0.000	0.000
16	C	18	LEU	0	0.003	-0.021	13.551	0.008	0.008	0.000	0.000	0.000
17	C	19	PHE	0	-0.003	0.015	17.990	0.013	0.013	0.000	0.000	0.000
18	C	20	SER	0	-0.003	-0.003	21.494	0.004	0.004	0.000	0.000	0.000
19	C	21	ASP	-1	-0.869	-0.933	22.502	0.003	0.003	0.000	0.000	0.000
20	C	22	SER	0	-0.038	-0.027	24.149	-0.004	-0.004	0.000	0.000	0.000
21	C	23	LEU	0	-0.013	0.001	25.091	-0.003	-0.003	0.000	0.000	0.000
22	C	24	TYR	0	-0.066	-0.062	22.915	-0.003	-0.003	0.000	0.000	0.000
23	C	25	LEU	0	-0.020	-0.008	21.509	0.003	0.003	0.000	0.000	0.000
24	C	26	THR	0	-0.062	-0.033	24.414	-0.001	-0.001	0.000	0.000	0.000
25	C	27	TYR	0	0.035	0.022	27.963	-0.003	-0.003	0.000	0.000	0.000
26	C	28	SER	0	0.027	0.001	30.110	0.004	0.004	0.000	0.000	0.000
27	C	29	SER	0	-0.011	-0.003	33.483	0.000	0.000	0.000	0.000	0.000
28	C	30	GLY	0	-0.011	-0.003	34.312	0.001	0.001	0.000	0.000	0.000
29	C	31	SER	0	-0.035	-0.009	31.283	-0.004	-0.004	0.000	0.000	0.000
30	C	32	LEU	0	-0.003	-0.005	24.395	0.000	0.000	0.000	0.000	0.000
31	C	33	SER	0	0.028	0.018	26.181	0.002	0.002	0.000	0.000	0.000
32	C	34	PHE	0	0.017	0.008	20.251	-0.004	-0.004	0.000	0.000	0.000
33	C	35	LEU	0	0.024	0.019	26.165	0.008	0.008	0.000	0.000	0.000
34	C	36	ASN	0	0.037	0.009	28.432	0.000	0.000	0.000	0.000	0.000
35	C	37	THR	0	-0.052	-0.010	28.254	-0.005	-0.005	0.000	0.000	0.000
36	C	38	SER	0	0.016	0.007	29.890	0.003	0.003	0.000	0.000	0.000
37	C	39	SER	0	-0.013	-0.020	30.879	-0.003	-0.003	0.000	0.000	0.000
38	C	40	LEU	0	0.001	-0.010	33.079	-0.002	-0.002	0.000	0.000	0.000
39	C	41	ASP	-1	-0.855	-0.940	31.436	-0.062	-0.062	0.000	0.000	0.000
40	C	42	ASN	0	0.018	0.009	30.700	-0.005	-0.005	0.000	0.000	0.000
41	C	43	GLN	0	0.026	0.038	27.322	-0.004	-0.004	0.000	0.000	0.000
42	C	44	LYS	1	0.920	0.976	26.281	0.056	0.056	0.000	0.000	0.000
43	C	45	TRP	0	-0.010	-0.016	22.787	-0.007	-0.007	0.000	0.000	0.000
44	C	46	LYS	1	0.962	0.996	24.057	0.121	0.121	0.000	0.000	0.000
45	C	47	LEU	0	-0.025	-0.016	17.416	-0.010	-0.010	0.000	0.000	0.000
46	C	48	GLU	-1	-0.971	-0.999	21.584	-0.131	-0.131	0.000	0.000	0.000
47	C	49	TYR	0	-0.021	-0.004	16.238	0.005	0.005	0.000	0.000	0.000
48	C	50	ILE	0	-0.031	-0.014	20.130	0.033	0.033	0.000	0.000	0.000
49	C	51	SER	0	0.033	0.000	20.603	-0.015	-0.015	0.000	0.000	0.000
50	C	52	SER	0	-0.044	-0.028	22.013	-0.007	-0.007	0.000	0.000	0.000
51	C	53	SER	0	-0.001	-0.007	21.409	0.016	0.016	0.000	0.000	0.000
52	C	54	ASN	0	-0.006	0.005	16.604	-0.062	-0.062	0.000	0.000	0.000
53	C	55	GLY	0	0.060	0.040	15.790	0.008	0.008	0.000	0.000	0.000
54	C	56	PHE	0	-0.022	-0.019	14.387	0.040	0.040	0.000	0.000	0.000
55	C	57	ARG	1	0.919	0.964	18.450	0.185	0.185	0.000	0.000	0.000
56	C	58	PHE	0	0.031	0.018	16.441	0.008	0.008	0.000	0.000	0.000
57	C	59	SER	0	-0.002	-0.003	22.440	0.010	0.010	0.000	0.000	0.000
58	C	60	ASN	0	0.027	-0.008	26.046	0.005	0.005	0.000	0.000	0.000
59	C	61	VAL	0	-0.018	-0.015	27.922	0.001	0.001	0.000	0.000	0.000
60	C	62	ALA	0	-0.029	-0.001	30.264	0.004	0.004	0.000	0.000	0.000
61	C	63	GLU	-1	-0.911	-0.962	31.669	-0.065	-0.065	0.000	0.000	0.000
62	C	64	PRO	0	0.027	0.029	31.162	-0.008	-0.008	0.000	0.000	0.000
63	C	65	ASN	0	-0.044	-0.042	31.726	0.003	0.003	0.000	0.000	0.000
64	C	66	LYS	1	0.882	0.954	30.468	0.078	0.078	0.000	0.000	0.000
65	C	67	TYR	0	-0.012	-0.021	25.102	-0.002	-0.002	0.000	0.000	0.000
66	C	68	LEU	0	-0.011	0.007	21.733	0.007	0.007	0.000	0.000	0.000
67	C	69	ALA	0	-0.015	0.000	23.081	-0.019	-0.019	0.000	0.000	0.000
68	C	70	TYR	0	0.035	0.023	20.582	0.010	0.010	0.000	0.000	0.000
69	C	71	ASN	0	0.023	-0.006	23.800	-0.001	-0.001	0.000	0.000	0.000
70	C	72	ASP	-1	-0.852	-0.934	25.788	-0.108	-0.108	0.000	0.000	0.000
71	C	73	TYR	0	-0.097	-0.037	27.967	0.005	0.005	0.000	0.000	0.000
72	C	74	GLY	0	0.016	0.015	23.789	0.003	0.003	0.000	0.000	0.000
73	C	75	PHE	0	-0.002	0.002	23.386	-0.004	-0.004	0.000	0.000	0.000
74	C	76	ILE	0	-0.023	-0.013	19.899	-0.008	-0.008	0.000	0.000	0.000
75	C	77	TYR	0	-0.039	-0.031	23.824	0.018	0.018	0.000	0.000	0.000
76	C	78	LEU	0	0.011	0.004	26.443	-0.011	-0.011	0.000	0.000	0.000
77	C	79	SER	0	-0.002	0.000	28.395	0.008	0.008	0.000	0.000	0.000
78	C	80	SER	0	-0.002	0.002	29.777	-0.004	-0.004	0.000	0.000	0.000
79	C	81	SER	0	-0.055	-0.004	27.893	0.006	0.006	0.000	0.000	0.000
80	C	82	SER	0	0.080	0.106	28.631	0.006	0.006	0.000	0.000	0.000
81	C	83	ASN	0	-0.092	-0.087	24.533	-0.014	-0.014	0.000	0.000	0.000
82	C	84	ASN	0	0.111	0.007	22.992	-0.007	-0.007	0.000	0.000	0.000
83	C	85	SER	0	0.019	-0.008	22.760	0.002	0.002	0.000	0.000	0.000
84	C	86	LEU	0	-0.067	-0.007	18.986	0.004	0.004	0.000	0.000	0.000
85	C	87	TRP	0	0.016	0.004	15.893	-0.014	-0.014	0.000	0.000	0.000
86	C	88	ASN	0	0.026	-0.001	9.319	0.113	0.113	0.000	0.000	0.000
87	C	89	PRO	0	-0.044	-0.017	11.259	-0.080	-0.080	0.000	0.000	0.000
88	C	90	ILE	0	0.049	0.043	5.022	-0.020	0.027	0.000	-0.019	-0.028
89	C	91	LYS	1	0.852	0.919	7.386	0.429	0.429	0.000	0.000	0.000
90	C	92	ILE	0	0.017	0.007	4.301	-0.158	-0.199	0.000	-0.011	0.052
91	C	93	ALA	0	-0.025	-0.022	6.160	0.290	0.290	0.000	0.000	0.000
92	C	94	ILE	0	-0.039	-0.018	9.459	-0.101	-0.101	0.000	0.000	0.000
93	C	95	ASN	0	0.003	-0.012	12.702	-0.020	-0.020	0.000	0.000	0.000
94	C	96	SER	0	-0.010	0.002	10.422	0.015	0.015	0.000	0.000	0.000
95	C	97	TYR	0	-0.002	-0.017	9.333	-0.001	-0.001	0.000	0.000	0.000
96	C	98	ILE	0	0.092	0.079	7.382	0.125	0.125	0.000	0.000	0.000
97	C	99	ILE	0	-0.052	-0.021	10.092	-0.139	-0.139	0.000	0.000	0.000
98	C	100	CYS	0	0.037	0.021	9.182	0.091	0.091	0.000	0.000	0.000
99	C	101	THR	0	0.031	0.013	12.508	0.047	0.047	0.000	0.000	0.000
100	C	102	LEU	0	-0.044	-0.009	13.996	-0.069	-0.069	0.000	0.000	0.000
101	C	103	SER	0	-0.029	-0.033	15.784	0.057	0.057	0.000	0.000	0.000
102	C	104	ILE	0	-0.002	0.004	17.028	0.015	0.015	0.000	0.000	0.000
103	C	105	VAL	0	0.060	0.025	15.299	-0.029	-0.029	0.000	0.000	0.000
104	C	106	ASN	0	-0.058	-0.040	14.921	0.038	0.038	0.000	0.000	0.000
105	C	107	VAL	0	-0.015	0.020	16.248	0.031	0.031	0.000	0.000	0.000
106	C	108	THR	0	-0.015	-0.018	14.317	-0.028	-0.028	0.000	0.000	0.000
107	C	109	ASP	-1	-0.847	-0.900	9.531	-0.661	-0.661	0.000	0.000	0.000
108	C	110	TYR	0	-0.043	-0.025	12.757	0.075	0.075	0.000	0.000	0.000
109	C	111	ALA	0	0.019	0.008	12.035	-0.078	-0.078	0.000	0.000	0.000
110	C	112	TRP	0	-0.033	-0.020	14.175	0.063	0.063	0.000	0.000	0.000
111	C	113	THR	0	-0.012	0.001	15.519	-0.006	-0.006	0.000	0.000	0.000
112	C	114	ILE	0	-0.046	-0.027	17.742	0.009	0.009	0.000	0.000	0.000
113	C	115	TYR	0	0.029	0.022	20.015	0.014	0.014	0.000	0.000	0.000
114	C	116	ASP	-1	-0.793	-0.878	21.525	0.001	0.001	0.000	0.000	0.000
115	C	117	ASN	0	-0.022	-0.014	23.727	0.000	0.000	0.000	0.000	0.000
116	C	118	ASN	0	-0.019	-0.016	25.773	0.005	0.005	0.000	0.000	0.000
117	C	119	ASN	0	0.009	-0.016	22.428	0.001	0.001	0.000	0.000	0.000
118	C	120	ASN	0	-0.020	0.009	24.531	-0.009	-0.009	0.000	0.000	0.000
119	C	121	ILE	0	0.034	-0.002	22.362	-0.003	-0.003	0.000	0.000	0.000
120	C	122	THR	0	-0.034	-0.026	25.826	-0.007	-0.007	0.000	0.000	0.000
121	C	123	ASP	-1	-0.938	-0.970	29.291	-0.035	-0.035	0.000	0.000	0.000
122	C	124	GLN	0	-0.040	-0.003	25.089	-0.009	-0.009	0.000	0.000	0.000
123	C	125	PRO	0	-0.018	0.005	25.687	-0.005	-0.005	0.000	0.000	0.000
124	C	126	ILE	0	-0.023	-0.014	19.625	-0.001	-0.001	0.000	0.000	0.000
125	C	127	LEU	0	-0.008	-0.008	21.115	-0.001	-0.001	0.000	0.000	0.000
126	C	128	ASN	0	0.032	0.000	18.101	-0.044	-0.044	0.000	0.000	0.000
127	C	129	LEU	0	-0.031	-0.023	17.436	0.020	0.020	0.000	0.000	0.000
128	C	130	PRO	0	0.007	0.007	15.405	-0.037	-0.037	0.000	0.000	0.000
129	C	131	ASN	0	-0.074	-0.053	8.925	-0.095	-0.095	0.000	0.000	0.000
130	C	132	PHE	0	0.020	0.007	10.195	-0.036	-0.036	0.000	0.000	0.000
131	C	133	ASP	-1	-0.846	-0.925	6.849	0.142	0.142	0.000	0.000	0.000
132	C	134	ILE	0	-0.015	-0.019	3.051	-0.338	-0.076	0.077	-0.113	-0.226
133	C	135	ASN	0	-0.035	-0.023	6.701	0.115	0.115	0.000	0.000	0.000
134	C	136	ASN	0	0.032	0.031	9.759	-0.008	-0.008	0.000	0.000	0.000
135	C	137	SER	0	0.060	0.014	12.564	-0.042	-0.042	0.000	0.000	0.000
136	C	138	ASN	0	-0.079	-0.044	14.710	-0.009	-0.009	0.000	0.000	0.000
137	C	139	GLN	0	-0.033	-0.009	12.296	-0.032	-0.032	0.000	0.000	0.000
138	C	140	ILE	0	-0.020	0.008	10.042	-0.074	-0.074	0.000	0.000	0.000
139	C	141	LEU	0	-0.019	-0.013	12.589	0.036	0.036	0.000	0.000	0.000
140	C	142	LYS	1	0.924	0.963	13.505	-0.038	-0.038	0.000	0.000	0.000
141	C	143	LEU	0	-0.006	-0.001	14.686	0.001	0.001	0.000	0.000	0.000
142	C	144	GLU	-1	-0.864	-0.930	17.161	-0.038	-0.038	0.000	0.000	0.000
143	C	145	LYS	1	0.881	0.937	19.996	0.104	0.104	0.000	0.000	0.000
144	C	146	LEU	-1	-0.928	-0.950	21.678	-0.057	-0.057	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:3:ACE )