FMO DATABASE

FMODB ID: 8JZJY

Calculation Name: 2B2A-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B2A

Chain ID: A

ChEMBL ID:

UniProt ID: O77448

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	173
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1878773.738486
FMO2-HF: Nuclear repulsion	1809312.95202
FMO2-HF: Total energy	-69460.786466
FMO2-MP2: Total energy	-69666.739101

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:12:ACE )

Summations of interaction energy for fragment #1(A:12: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.
1.386	2.013	-0.005	-0.299	-0.322	0

Interaction energy analysis for fragmet #1(A:12:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.001

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	A	14	LEU	0	0.029	0.019	3.866	0.944	1.571	-0.005	-0.299	-0.322
4	A	15	THR	0	-0.038	-0.006	5.881	0.282	0.282	0.000	0.000	0.000
5	A	16	ARG	1	0.916	0.989	8.244	0.113	0.113	0.000	0.000	0.000
6	A	17	LYS	1	0.986	0.985	11.684	0.094	0.094	0.000	0.000	0.000
7	A	18	GLU	-1	-0.837	-0.938	13.880	0.004	0.004	0.000	0.000	0.000
8	A	19	ASP	-1	-0.855	-0.933	10.700	0.086	0.086	0.000	0.000	0.000
9	A	20	LEU	0	-0.020	-0.005	8.886	0.068	0.068	0.000	0.000	0.000
10	A	21	LEU	0	-0.002	-0.017	11.083	0.039	0.039	0.000	0.000	0.000
11	A	22	THR	0	-0.017	-0.013	14.235	0.028	0.028	0.000	0.000	0.000
12	A	23	VAL	0	-0.012	-0.003	9.504	0.014	0.014	0.000	0.000	0.000
13	A	24	LEU	0	-0.030	-0.033	11.949	0.012	0.012	0.000	0.000	0.000
14	A	25	LYN	0	-0.020	0.015	14.033	-0.003	-0.003	0.000	0.000	0.000
15	A	26	GLN	0	-0.049	-0.025	15.297	0.019	0.019	0.000	0.000	0.000
16	A	27	ILE	0	-0.054	-0.019	11.579	0.012	0.012	0.000	0.000	0.000
17	A	28	SER	0	-0.015	-0.002	16.203	-0.027	-0.027	0.000	0.000	0.000
18	A	29	ALA	0	-0.026	-0.016	17.042	-0.017	-0.017	0.000	0.000	0.000
19	A	30	LEU	0	-0.030	-0.009	13.173	-0.011	-0.011	0.000	0.000	0.000
20	A	31	LYS	1	0.922	0.969	17.822	-0.106	-0.106	0.000	0.000	0.000
21	A	32	TYR	0	-0.034	0.003	20.031	-0.015	-0.015	0.000	0.000	0.000
22	A	33	VAL	0	0.037	0.008	16.477	0.009	0.009	0.000	0.000	0.000
23	A	34	SER	0	-0.014	-0.010	18.663	-0.007	-0.007	0.000	0.000	0.000
24	A	35	ASN	0	-0.010	0.015	18.631	-0.001	-0.001	0.000	0.000	0.000
25	A	36	LEU	0	0.049	0.008	19.442	0.006	0.006	0.000	0.000	0.000
26	A	37	TYR	0	-0.001	-0.005	21.125	0.002	0.002	0.000	0.000	0.000
27	A	38	GLU	-1	-0.882	-0.965	24.126	0.000	0.000	0.000	0.000	0.000
28	A	39	PHE	0	-0.023	0.010	22.748	0.005	0.005	0.000	0.000	0.000
29	A	40	LEU	0	0.006	-0.005	24.305	0.001	0.001	0.000	0.000	0.000
30	A	41	LEU	0	0.005	0.016	26.686	0.000	0.000	0.000	0.000	0.000
31	A	42	ALA	0	-0.020	0.000	27.766	0.002	0.002	0.000	0.000	0.000
32	A	43	THR	0	-0.094	-0.061	26.660	0.001	0.001	0.000	0.000	0.000
33	A	44	GLU	-1	-0.961	-0.985	29.723	0.003	0.003	0.000	0.000	0.000
34	A	45	LYS	1	0.746	0.881	27.615	0.003	0.003	0.000	0.000	0.000
35	A	46	ILE	0	-0.041	-0.017	28.156	-0.005	-0.005	0.000	0.000	0.000
36	A	47	VAL	0	0.040	0.004	31.647	0.004	0.004	0.000	0.000	0.000
37	A	48	GLN	0	0.018	0.006	33.469	-0.001	-0.001	0.000	0.000	0.000
38	A	49	THR	0	-0.066	-0.043	34.454	-0.002	-0.002	0.000	0.000	0.000
39	A	50	SER	0	0.003	0.014	32.678	0.000	0.000	0.000	0.000	0.000
40	A	51	GLU	-1	-0.945	-0.961	33.848	-0.034	-0.034	0.000	0.000	0.000
41	A	52	LEU	0	-0.023	-0.025	28.515	-0.003	-0.003	0.000	0.000	0.000
42	A	53	ASP	-1	-0.830	-0.920	28.838	-0.073	-0.073	0.000	0.000	0.000
43	A	54	THR	0	0.006	-0.006	28.766	-0.002	-0.002	0.000	0.000	0.000
44	A	55	GLN	0	-0.003	0.012	24.149	-0.012	-0.012	0.000	0.000	0.000
45	A	56	PHE	0	0.004	-0.010	23.668	-0.007	-0.007	0.000	0.000	0.000
46	A	57	GLN	0	0.015	0.015	24.323	-0.003	-0.003	0.000	0.000	0.000
47	A	58	GLU	-1	-0.904	-0.955	22.335	-0.093	-0.093	0.000	0.000	0.000
48	A	59	PHE	0	-0.017	0.003	17.506	-0.007	-0.007	0.000	0.000	0.000
49	A	60	LEU	0	-0.018	0.012	19.946	0.000	0.000	0.000	0.000	0.000
50	A	61	THR	0	-0.010	0.006	21.349	0.006	0.006	0.000	0.000	0.000
51	A	62	THR	0	-0.118	-0.060	17.946	-0.001	-0.001	0.000	0.000	0.000
52	A	63	THR	0	0.007	0.002	15.637	-0.014	-0.014	0.000	0.000	0.000
53	A	64	ILE	0	-0.035	-0.010	14.094	0.020	0.020	0.000	0.000	0.000
54	A	65	ILE	0	-0.014	-0.003	14.470	-0.009	-0.009	0.000	0.000	0.000
55	A	66	ALA	0	0.015	-0.001	14.304	0.009	0.009	0.000	0.000	0.000
56	A	67	SER	0	0.038	0.017	16.051	0.001	0.001	0.000	0.000	0.000
57	A	68	GLU	-1	-0.842	-0.905	17.842	0.179	0.179	0.000	0.000	0.000
58	A	69	GLN	0	0.021	-0.009	19.733	0.002	0.002	0.000	0.000	0.000
59	A	70	ASN	0	-0.016	0.011	22.577	-0.005	-0.005	0.000	0.000	0.000
60	A	71	LEU	0	0.039	0.018	21.949	-0.001	-0.001	0.000	0.000	0.000
61	A	72	VAL	0	0.033	0.017	25.621	-0.006	-0.006	0.000	0.000	0.000
62	A	73	GLU	-1	-0.860	-0.944	27.594	0.017	0.017	0.000	0.000	0.000
63	A	74	ASN	0	-0.075	-0.037	27.110	0.001	0.001	0.000	0.000	0.000
64	A	75	TYR	0	-0.012	-0.051	23.020	-0.005	-0.005	0.000	0.000	0.000
65	A	76	LYS	1	0.875	0.954	28.321	-0.020	-0.020	0.000	0.000	0.000
66	A	77	GLN	0	0.001	0.021	31.608	-0.003	-0.003	0.000	0.000	0.000
67	A	78	NME	0	-0.042	-0.006	31.146	-0.004	-0.004	0.000	0.000	0.000
68	A	86	ACE	0	-0.009	-0.014	34.476	0.000	0.000	0.000	0.000	0.000
69	A	87	MET	0	0.007	0.004	28.443	0.000	0.000	0.000	0.000	0.000
70	A	88	THR	0	-0.063	-0.005	26.413	-0.004	-0.004	0.000	0.000	0.000
71	A	89	ILE	0	0.039	0.008	21.590	0.003	0.003	0.000	0.000	0.000
72	A	90	LYS	1	0.968	0.969	22.736	0.097	0.097	0.000	0.000	0.000
73	A	91	GLN	0	0.057	0.028	23.463	-0.002	-0.002	0.000	0.000	0.000
74	A	92	VAL	0	0.039	0.037	23.618	0.005	0.005	0.000	0.000	0.000
75	A	93	ILE	0	-0.031	-0.018	18.596	0.007	0.007	0.000	0.000	0.000
76	A	94	ASP	-1	-0.860	-0.930	20.806	-0.059	-0.059	0.000	0.000	0.000
77	A	95	ASP	-1	-0.890	-0.959	22.642	-0.012	-0.012	0.000	0.000	0.000
78	A	96	SER	0	-0.102	-0.055	20.169	0.010	0.010	0.000	0.000	0.000
79	A	97	ILE	0	-0.003	-0.019	17.425	0.014	0.014	0.000	0.000	0.000
80	A	98	ILE	0	-0.014	0.010	20.018	0.014	0.014	0.000	0.000	0.000
81	A	99	LEU	0	-0.050	-0.019	22.892	0.009	0.009	0.000	0.000	0.000
82	A	100	LEU	0	-0.079	-0.018	16.668	0.012	0.012	0.000	0.000	0.000
83	A	101	GLY	0	-0.016	-0.003	20.743	0.014	0.014	0.000	0.000	0.000
84	A	102	ASN	0	-0.035	-0.034	21.659	-0.004	-0.004	0.000	0.000	0.000
85	A	103	LYS	1	0.920	0.981	18.141	-0.073	-0.073	0.000	0.000	0.000
86	A	104	GLN	0	0.028	0.009	14.850	-0.014	-0.014	0.000	0.000	0.000
87	A	105	ASN	0	-0.014	-0.011	11.032	0.049	0.049	0.000	0.000	0.000
88	A	106	TYR	0	0.046	0.052	10.842	0.074	0.074	0.000	0.000	0.000
89	A	107	VAL	0	0.006	-0.001	7.619	-0.025	-0.025	0.000	0.000	0.000
90	A	108	GLN	0	0.018	-0.009	9.916	-0.076	-0.076	0.000	0.000	0.000
91	A	109	GLN	0	0.015	-0.003	12.823	0.016	0.016	0.000	0.000	0.000
92	A	110	ILE	0	-0.040	-0.010	7.100	0.001	0.001	0.000	0.000	0.000
93	A	111	GLY	0	-0.009	-0.008	11.349	-0.042	-0.042	0.000	0.000	0.000
94	A	112	THR	0	0.020	0.007	13.586	-0.005	-0.005	0.000	0.000	0.000
95	A	113	THR	0	-0.025	-0.002	16.503	0.025	0.025	0.000	0.000	0.000
96	A	114	THR	0	0.002	-0.003	19.601	-0.008	-0.008	0.000	0.000	0.000
97	A	115	ILE	0	-0.011	-0.004	22.035	0.009	0.009	0.000	0.000	0.000
98	A	116	GLY	0	-0.008	-0.001	25.720	-0.004	-0.004	0.000	0.000	0.000
99	A	117	PHE	0	-0.008	-0.023	26.485	0.002	0.002	0.000	0.000	0.000
100	A	118	TYR	0	-0.004	0.006	26.257	-0.006	-0.006	0.000	0.000	0.000
101	A	119	VAL	0	0.035	0.016	19.909	0.007	0.007	0.000	0.000	0.000
102	A	120	GLU	-1	-0.952	-0.969	21.516	-0.067	-0.067	0.000	0.000	0.000
103	A	121	TYR	0	-0.004	-0.042	17.338	-0.002	-0.002	0.000	0.000	0.000
104	A	122	GLU	-1	-0.801	-0.859	18.975	-0.122	-0.122	0.000	0.000	0.000
105	A	123	ASN	0	-0.092	-0.061	19.123	-0.028	-0.028	0.000	0.000	0.000
106	A	124	ILE	0	-0.038	-0.021	15.974	-0.009	-0.009	0.000	0.000	0.000
107	A	125	ASN	0	-0.072	-0.056	11.371	-0.013	-0.013	0.000	0.000	0.000
108	A	126	LEU	0	0.033	0.008	12.447	-0.011	-0.011	0.000	0.000	0.000
109	A	127	SER	0	0.041	0.042	16.241	0.009	0.009	0.000	0.000	0.000
110	A	128	ARG	1	0.922	0.981	11.397	0.441	0.441	0.000	0.000	0.000
111	A	129	GLN	0	0.033	0.002	13.342	-0.046	-0.046	0.000	0.000	0.000
112	A	130	THR	0	-0.024	-0.009	13.953	-0.001	-0.001	0.000	0.000	0.000
113	A	131	LEU	0	0.010	0.026	14.722	0.025	0.025	0.000	0.000	0.000
114	A	132	TYR	0	0.044	0.023	17.551	0.028	0.028	0.000	0.000	0.000
115	A	133	SER	0	-0.045	-0.031	19.058	0.018	0.018	0.000	0.000	0.000
116	A	134	SER	0	0.017	-0.010	21.280	0.009	0.009	0.000	0.000	0.000
117	A	135	ASN	0	0.057	0.034	20.131	0.022	0.022	0.000	0.000	0.000
118	A	136	PHE	0	0.090	0.024	15.858	0.008	0.008	0.000	0.000	0.000
119	A	137	ARG	1	0.923	0.980	21.354	0.099	0.099	0.000	0.000	0.000
120	A	138	ASN	0	-0.011	-0.003	24.708	0.013	0.013	0.000	0.000	0.000
121	A	139	LEU	0	-0.002	0.007	20.370	0.006	0.006	0.000	0.000	0.000
122	A	140	LEU	0	-0.009	-0.002	24.284	0.008	0.008	0.000	0.000	0.000
123	A	141	ASN	0	-0.049	-0.035	25.419	0.008	0.008	0.000	0.000	0.000
124	A	142	ILE	0	-0.020	0.005	27.153	0.004	0.004	0.000	0.000	0.000
125	A	143	PHE	0	-0.034	-0.013	22.518	0.005	0.005	0.000	0.000	0.000
126	A	144	GLY	0	0.073	0.046	27.334	0.005	0.005	0.000	0.000	0.000
127	A	145	GLU	-1	-0.925	-0.998	27.481	-0.021	-0.021	0.000	0.000	0.000
128	A	146	GLU	-1	-0.950	-0.985	26.664	0.005	0.005	0.000	0.000	0.000
129	A	147	ASP	-1	-0.744	-0.875	26.282	0.006	0.006	0.000	0.000	0.000
130	A	148	PHE	0	-0.020	-0.011	20.416	0.001	0.001	0.000	0.000	0.000
131	A	149	LYS	1	0.944	0.967	21.800	0.008	0.008	0.000	0.000	0.000
132	A	150	TYR	0	0.041	0.022	21.420	0.003	0.003	0.000	0.000	0.000
133	A	151	PHE	0	0.037	0.047	18.446	0.009	0.009	0.000	0.000	0.000
134	A	152	LEU	0	-0.070	-0.041	16.830	0.005	0.005	0.000	0.000	0.000
135	A	153	ILE	0	-0.062	-0.026	16.160	0.013	0.013	0.000	0.000	0.000
136	A	154	ASP	-1	-0.849	-0.907	17.281	0.078	0.078	0.000	0.000	0.000
137	A	155	PHE	0	-0.039	-0.022	16.628	0.016	0.016	0.000	0.000	0.000
138	A	156	LEU	0	-0.092	-0.018	10.148	-0.001	-0.001	0.000	0.000	0.000
139	A	157	VAL	0	0.008	-0.002	12.313	-0.014	-0.014	0.000	0.000	0.000
140	A	158	PHE	0	0.013	-0.005	7.588	-0.052	-0.052	0.000	0.000	0.000
141	A	159	THR	0	0.033	0.007	11.555	0.029	0.029	0.000	0.000	0.000
142	A	160	LYS	1	0.931	0.972	12.165	0.087	0.087	0.000	0.000	0.000
143	A	161	VAL	0	-0.018	-0.015	11.303	0.013	0.013	0.000	0.000	0.000
144	A	162	GLU	-1	-0.898	-0.940	14.123	-0.391	-0.391	0.000	0.000	0.000
145	A	163	GLN	0	-0.030	-0.030	15.654	-0.002	-0.002	0.000	0.000	0.000
146	A	164	ASN	0	-0.047	-0.025	15.277	-0.003	-0.003	0.000	0.000	0.000
147	A	165	GLY	0	0.076	0.049	11.708	-0.004	-0.004	0.000	0.000	0.000
148	A	166	TYR	0	-0.103	-0.094	10.215	0.002	0.002	0.000	0.000	0.000
149	A	167	LEU	0	0.041	0.020	6.221	-0.188	-0.188	0.000	0.000	0.000
150	A	168	GLN	0	-0.011	-0.006	6.655	0.303	0.303	0.000	0.000	0.000
151	A	169	VAL	0	-0.069	-0.051	8.230	-0.131	-0.131	0.000	0.000	0.000
152	A	170	ALA	0	0.014	0.004	10.931	0.012	0.012	0.000	0.000	0.000
153	A	171	GLY	0	0.143	0.079	11.718	0.029	0.029	0.000	0.000	0.000
154	A	172	VAL	0	-0.031	-0.011	11.292	0.011	0.011	0.000	0.000	0.000
155	A	173	CYS	0	-0.026	-0.028	6.621	0.007	0.007	0.000	0.000	0.000
156	A	174	LEU	0	0.071	0.030	6.266	0.075	0.075	0.000	0.000	0.000
157	A	175	ASN	0	-0.009	-0.009	5.209	0.048	0.048	0.000	0.000	0.000
158	A	176	GLN	0	-0.036	-0.014	7.167	-0.079	-0.079	0.000	0.000	0.000
159	A	177	TYR	0	-0.026	-0.043	10.389	-0.080	-0.080	0.000	0.000	0.000
160	A	178	PHE	0	0.020	0.018	9.509	-0.064	-0.064	0.000	0.000	0.000
161	A	179	SER	0	-0.013	-0.011	10.022	-0.094	-0.094	0.000	0.000	0.000
162	A	180	VAL	0	-0.015	-0.004	12.373	-0.081	-0.081	0.000	0.000	0.000
163	A	181	GLN	0	-0.005	0.000	14.643	-0.057	-0.057	0.000	0.000	0.000
164	A	182	VAL	0	-0.043	-0.026	13.923	-0.058	-0.058	0.000	0.000	0.000
165	A	183	LYS	1	0.918	0.978	14.597	-0.208	-0.208	0.000	0.000	0.000
166	A	184	GLN	0	-0.008	-0.020	14.954	-0.034	-0.034	0.000	0.000	0.000
167	A	185	LYS	1	0.891	0.944	15.585	-0.173	-0.173	0.000	0.000	0.000
168	A	186	LYS	1	1.008	0.991	16.191	-0.172	-0.172	0.000	0.000	0.000
169	A	187	TRP	0	0.056	0.044	9.736	-0.063	-0.063	0.000	0.000	0.000
170	A	188	TYR	0	-0.005	-0.001	14.706	0.003	0.003	0.000	0.000	0.000
171	A	189	LYS	1	0.888	0.914	10.108	-0.162	-0.162	0.000	0.000	0.000
172	A	190	ASN	0	-0.054	-0.026	9.320	0.023	0.023	0.000	0.000	0.000
173	A	191	ASN	-1	-0.821	-0.872	5.752	0.800	0.800	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:ACE )