FMO DATABASE

FMODB ID: 4N47N

Calculation Name: 2J49-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2J49

Chain ID: A

ChEMBL ID:

UniProt ID: P38129

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	136
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1312006.59406
FMO2-HF: Nuclear repulsion	1257284.793686
FMO2-HF: Total energy	-54721.800374
FMO2-MP2: Total energy	-54884.023421

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:148:ACE )

Summations of interaction energy for fragment #1(A:148: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.
7.444	-1.386	19.054	-4.154	-6.071	-0.026

Interaction energy analysis for fragmet #1(A:148:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.065 / q_NPA : -0.029

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	150	GLU	-1	-0.874	-0.948	3.762	-1.293	-0.640	0.006	-0.133	-0.527	0.000
4	A	151	ASN	0	-0.016	0.012	2.183	4.748	-4.363	15.284	-3.037	-3.136	-0.022
5	A	152	TYR	0	0.031	0.023	2.335	2.014	1.332	2.431	-0.177	-1.573	-0.003
6	A	153	ILE	0	-0.025	-0.016	4.693	0.700	0.796	0.000	-0.008	-0.088	0.000
7	A	154	ARG	1	0.957	0.983	7.103	0.437	0.437	0.000	0.000	0.000	0.000
8	A	155	ALA	0	0.050	0.037	4.809	0.204	0.204	0.000	0.000	0.000	0.000
9	A	156	TYR	0	0.057	0.027	6.900	0.151	0.151	0.000	0.000	0.000	0.000
10	A	157	SER	0	-0.013	-0.010	9.308	0.076	0.076	0.000	0.000	0.000	0.000
11	A	158	MET	0	-0.057	-0.013	9.433	0.048	0.048	0.000	0.000	0.000	0.000
12	A	159	LEU	0	0.003	0.007	11.155	0.035	0.035	0.000	0.000	0.000	0.000
13	A	160	LYS	1	0.881	0.922	12.871	0.153	0.153	0.000	0.000	0.000	0.000
14	A	161	ASN	0	0.006	-0.005	15.011	0.008	0.008	0.000	0.000	0.000	0.000
15	A	162	TRP	0	0.021	0.031	15.945	0.014	0.014	0.000	0.000	0.000	0.000
16	A	163	VAL	0	0.002	0.006	16.441	0.010	0.010	0.000	0.000	0.000	0.000
17	A	164	ASP	-1	-0.882	-0.954	18.947	-0.079	-0.079	0.000	0.000	0.000	0.000
18	A	165	SER	0	-0.093	-0.045	20.743	0.005	0.005	0.000	0.000	0.000	0.000
19	A	166	SER	0	-0.038	-0.026	20.752	0.012	0.012	0.000	0.000	0.000	0.000
20	A	167	LEU	0	0.007	-0.010	23.303	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	168	GLU	-1	-0.853	-0.942	26.276	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	169	ILE	0	-0.045	-0.014	28.561	0.000	0.000	0.000	0.000	0.000	0.000
23	A	170	TYR	0	-0.001	-0.016	24.015	0.004	0.004	0.000	0.000	0.000	0.000
24	A	171	LYS	1	0.889	0.953	23.071	0.033	0.033	0.000	0.000	0.000	0.000
25	A	172	PRO	0	0.014	0.019	23.445	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	173	GLU	-1	-0.813	-0.911	23.668	0.030	0.030	0.000	0.000	0.000	0.000
27	A	174	LEU	0	-0.023	-0.010	18.679	0.005	0.005	0.000	0.000	0.000	0.000
28	A	175	SER	0	0.029	0.007	18.867	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	176	TYR	0	-0.046	-0.018	19.981	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	177	ILE	0	-0.003	-0.001	16.424	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	178	MET	0	0.006	0.015	14.072	0.009	0.009	0.000	0.000	0.000	0.000
32	A	179	TYR	0	-0.034	-0.026	15.120	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	180	PRO	0	0.011	0.012	16.064	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	181	ILE	0	0.000	0.005	10.698	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	182	PHE	0	-0.019	-0.010	11.347	-0.035	-0.035	0.000	0.000	0.000	0.000
36	A	183	ILE	0	0.005	0.010	12.066	-0.061	-0.061	0.000	0.000	0.000	0.000
37	A	184	TYR	0	-0.003	-0.033	12.051	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	185	LEU	0	-0.062	-0.021	5.957	0.000	0.000	0.000	0.000	0.000	0.000
39	A	186	PHE	0	0.031	0.001	8.699	-0.151	-0.151	0.000	0.000	0.000	0.000
40	A	187	LEU	0	0.008	0.006	11.192	-0.037	-0.037	0.000	0.000	0.000	0.000
41	A	188	ASN	0	-0.004	-0.004	7.369	0.002	0.002	0.000	0.000	0.000	0.000
42	A	189	LEU	0	-0.049	-0.034	6.074	-0.048	-0.048	0.000	0.000	0.000	0.000
43	A	190	VAL	0	-0.025	0.008	8.619	-0.028	-0.028	0.000	0.000	0.000	0.000
44	A	191	ALA	0	-0.018	-0.005	10.941	0.016	0.016	0.000	0.000	0.000	0.000
45	A	192	LYS	1	0.899	0.963	4.888	-0.100	-0.100	0.000	0.000	0.000	0.000
46	A	193	ASN	0	-0.003	-0.017	9.095	0.055	0.055	0.000	0.000	0.000	0.000
47	A	194	PRO	0	0.128	0.063	10.648	-0.092	-0.092	0.000	0.000	0.000	0.000
48	A	195	VAL	0	-0.049	-0.011	13.574	0.020	0.020	0.000	0.000	0.000	0.000
49	A	196	TYR	0	0.005	-0.016	8.830	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	197	ALA	0	0.010	0.018	10.963	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	198	ARG	1	1.017	1.007	11.696	0.349	0.349	0.000	0.000	0.000	0.000
52	A	199	ARG	1	0.959	0.992	12.811	0.542	0.542	0.000	0.000	0.000	0.000
53	A	200	PHE	0	-0.038	-0.026	8.615	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	201	PHE	0	0.012	-0.002	11.937	0.064	0.064	0.000	0.000	0.000	0.000
55	A	202	ASP	-1	-0.862	-0.937	14.817	-0.218	-0.218	0.000	0.000	0.000	0.000
56	A	203	ARG	1	0.858	0.945	13.062	0.375	0.375	0.000	0.000	0.000	0.000
57	A	204	PHE	0	0.010	-0.018	10.805	0.022	0.022	0.000	0.000	0.000	0.000
58	A	205	SER	0	0.012	0.009	15.780	0.043	0.043	0.000	0.000	0.000	0.000
59	A	206	PRO	0	-0.083	-0.069	18.097	0.029	0.029	0.000	0.000	0.000	0.000
60	A	207	ASP	-1	-0.805	-0.874	17.757	-0.146	-0.146	0.000	0.000	0.000	0.000
61	A	208	PHE	0	-0.034	-0.015	16.111	0.021	0.021	0.000	0.000	0.000	0.000
62	A	209	LYS	1	0.916	0.958	21.636	0.143	0.143	0.000	0.000	0.000	0.000
63	A	210	ASP	-1	-0.887	-0.922	24.634	-0.059	-0.059	0.000	0.000	0.000	0.000
64	A	211	PHE	0	-0.018	-0.020	25.110	0.005	0.005	0.000	0.000	0.000	0.000
65	A	212	HIS	1	0.876	0.941	22.206	0.055	0.055	0.000	0.000	0.000	0.000
66	A	213	GLY	0	0.064	0.044	23.870	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	214	SER	0	-0.039	-0.020	25.433	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	215	GLU	-1	-0.811	-0.912	22.473	-0.055	-0.055	0.000	0.000	0.000	0.000
69	A	216	ILE	0	-0.008	0.001	19.261	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	217	ASN	0	0.037	-0.010	21.837	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	218	ARG	1	0.893	0.962	24.377	0.055	0.055	0.000	0.000	0.000	0.000
72	A	219	LEU	0	0.008	0.011	18.095	0.002	0.002	0.000	0.000	0.000	0.000
73	A	220	PHE	0	0.004	0.024	19.509	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	221	SER	0	-0.040	-0.013	20.830	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	222	VAL	0	-0.021	0.009	17.065	0.006	0.006	0.000	0.000	0.000	0.000
76	A	223	ASN	0	0.011	-0.002	17.268	-0.026	-0.026	0.000	0.000	0.000	0.000
77	A	224	SER	0	0.004	-0.010	16.534	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	225	ILE	0	0.043	0.000	14.616	0.008	0.008	0.000	0.000	0.000	0.000
79	A	226	ASP	-1	-0.894	-0.933	17.188	-0.054	-0.054	0.000	0.000	0.000	0.000
80	A	227	HIS	0	-0.014	-0.021	19.889	0.009	0.009	0.000	0.000	0.000	0.000
81	A	228	ILE	0	-0.051	-0.018	15.112	0.001	0.001	0.000	0.000	0.000	0.000
82	A	229	LYS	1	0.942	0.955	19.185	0.013	0.013	0.000	0.000	0.000	0.000
83	A	230	GLU	-1	-0.944	-0.944	22.131	-0.068	-0.068	0.000	0.000	0.000	0.000
84	A	231	ASN	0	-0.026	-0.015	21.494	0.009	0.009	0.000	0.000	0.000	0.000
85	A	232	GLU	-1	-0.863	-0.941	23.260	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	233	VAL	0	-0.024	-0.011	21.247	0.008	0.008	0.000	0.000	0.000	0.000
87	A	234	ALA	0	0.015	-0.007	18.455	0.005	0.005	0.000	0.000	0.000	0.000
88	A	235	SER	0	-0.016	-0.019	19.477	0.013	0.013	0.000	0.000	0.000	0.000
89	A	236	ALA	0	-0.024	-0.001	22.023	0.012	0.012	0.000	0.000	0.000	0.000
90	A	237	PHE	0	-0.035	-0.014	17.717	0.007	0.007	0.000	0.000	0.000	0.000
91	A	238	GLN	0	-0.031	-0.006	15.451	0.012	0.012	0.000	0.000	0.000	0.000
92	A	239	SER	0	-0.033	-0.003	18.591	0.013	0.013	0.000	0.000	0.000	0.000
93	A	240	HIS	0	-0.040	-0.011	21.365	0.010	0.010	0.000	0.000	0.000	0.000
94	A	241	LYS	1	0.945	0.986	18.786	-0.130	-0.130	0.000	0.000	0.000	0.000
95	A	242	TYR	0	0.033	0.014	18.941	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	243	ARG	1	0.969	0.985	20.639	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	244	ILE	0	-0.001	0.004	19.611	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	245	THR	0	0.009	0.008	23.146	0.007	0.007	0.000	0.000	0.000	0.000
99	A	246	MET	0	-0.048	-0.006	19.799	0.000	0.000	0.000	0.000	0.000	0.000
100	A	247	SER	0	0.078	0.007	24.993	0.007	0.007	0.000	0.000	0.000	0.000
101	A	248	LYS	1	0.932	0.957	24.643	-0.080	-0.080	0.000	0.000	0.000	0.000
102	A	249	THR	0	-0.001	-0.005	24.364	0.010	0.010	0.000	0.000	0.000	0.000
103	A	250	THR	0	0.051	0.012	21.575	0.005	0.005	0.000	0.000	0.000	0.000
104	A	251	LEU	0	0.037	0.017	18.700	0.006	0.006	0.000	0.000	0.000	0.000
105	A	252	ASN	0	-0.033	-0.027	19.416	0.011	0.011	0.000	0.000	0.000	0.000
106	A	253	LEU	0	0.028	0.024	20.451	0.011	0.011	0.000	0.000	0.000	0.000
107	A	254	LEU	0	0.012	0.003	14.685	0.005	0.005	0.000	0.000	0.000	0.000
108	A	255	LEU	0	-0.026	-0.030	15.342	0.021	0.021	0.000	0.000	0.000	0.000
109	A	256	TYR	0	0.019	0.030	16.011	0.029	0.029	0.000	0.000	0.000	0.000
110	A	257	PHE	0	0.054	0.028	13.142	0.015	0.015	0.000	0.000	0.000	0.000
111	A	258	LEU	0	-0.054	-0.027	10.510	0.011	0.011	0.000	0.000	0.000	0.000
112	A	259	ASN	0	-0.031	-0.029	11.867	0.100	0.100	0.000	0.000	0.000	0.000
113	A	260	GLU	-1	-0.915	-0.943	14.053	0.208	0.208	0.000	0.000	0.000	0.000
114	A	261	ASN	0	-0.061	-0.040	11.348	-0.033	-0.033	0.000	0.000	0.000	0.000
115	A	262	GLU	-1	-0.908	-0.951	9.705	0.543	0.543	0.000	0.000	0.000	0.000
116	A	263	SER	0	-0.015	-0.007	8.021	0.245	0.245	0.000	0.000	0.000	0.000
117	A	264	ILE	0	-0.075	-0.034	7.787	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	265	GLY	0	-0.022	-0.033	4.936	-0.168	-0.168	0.000	0.000	0.000	0.000
119	A	266	GLY	0	0.022	0.014	5.813	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	267	SER	0	0.073	0.017	7.089	-0.034	-0.034	0.000	0.000	0.000	0.000
121	A	268	LEU	0	-0.072	-0.019	2.180	-0.288	-0.074	1.333	-0.799	-0.747	-0.001
122	A	269	ILE	0	0.008	0.002	5.765	-0.283	-0.283	0.000	0.000	0.000	0.000
123	A	270	ILE	0	0.054	0.025	8.555	-0.075	-0.075	0.000	0.000	0.000	0.000
124	A	271	SER	0	-0.037	-0.014	8.398	-0.137	-0.137	0.000	0.000	0.000	0.000
125	A	272	VAL	0	-0.007	-0.006	8.265	-0.083	-0.083	0.000	0.000	0.000	0.000
126	A	273	ILE	0	0.005	-0.004	10.896	-0.065	-0.065	0.000	0.000	0.000	0.000
127	A	274	ASN	0	-0.039	-0.020	13.549	-0.053	-0.053	0.000	0.000	0.000	0.000
128	A	275	GLN	0	-0.058	-0.029	11.302	-0.064	-0.064	0.000	0.000	0.000	0.000
129	A	276	HIS	0	0.030	0.013	11.997	-0.040	-0.040	0.000	0.000	0.000	0.000
130	A	277	LEU	0	-0.023	0.002	15.135	-0.032	-0.032	0.000	0.000	0.000	0.000
131	A	278	ASP	-1	-0.985	-0.984	17.910	0.089	0.089	0.000	0.000	0.000	0.000
132	A	279	PRO	0	-0.006	-0.020	19.651	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	280	ASN	0	0.000	0.001	22.459	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	281	ILE	0	-0.009	-0.021	23.023	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	282	VAL	0	0.020	0.031	26.657	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	283	NME	0	-0.049	0.009	27.981	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:148:ACE )