FMO DATABASE

FMODB ID: 5J7JZ

Calculation Name: 2A90-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A90

Chain ID: A

ChEMBL ID:

UniProt ID: Q23985

Base Structure: X-ray

Registration Date: 2023-09-24

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	160
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1598289.110497
FMO2-HF: Nuclear repulsion	1534226.806488
FMO2-HF: Total energy	-64062.30401
FMO2-MP2: Total energy	-64249.556339

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:43:ALA)

Summations of interaction energy for fragment #1(A:43:ALA)

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.
0.89	2.529	-0.018	-1.025	-0.595	0.002

Interaction energy analysis for fragmet #1(A:43:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / 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	45	ALA	0	-0.017	0.002	3.882	-0.736	0.981	-0.017	-1.009	-0.690	0.002
4	A	46	VAL	0	-0.006	-0.004	6.729	0.039	0.039	0.000	0.000	0.000	0.000
5	A	47	SER	0	-0.051	-0.054	10.502	0.101	0.101	0.000	0.000	0.000	0.000
6	A	48	VAL	0	0.009	-0.001	13.286	0.064	0.064	0.000	0.000	0.000	0.000
7	A	49	TRP	0	0.030	0.002	16.021	0.051	0.051	0.000	0.000	0.000	0.000
8	A	50	GLU	-1	-0.778	-0.869	18.926	-0.253	-0.253	0.000	0.000	0.000	0.000
9	A	51	PHE	0	0.004	-0.007	21.488	0.007	0.007	0.000	0.000	0.000	0.000
10	A	52	GLU	-1	-0.871	-0.919	25.167	-0.111	-0.111	0.000	0.000	0.000	0.000
11	A	53	SER	0	0.016	-0.010	27.668	0.008	0.008	0.000	0.000	0.000	0.000
12	A	54	ARG	1	0.969	0.976	30.167	0.087	0.087	0.000	0.000	0.000	0.000
13	A	55	GLY	0	0.082	0.052	29.889	0.005	0.005	0.000	0.000	0.000	0.000
14	A	56	LYS	1	0.826	0.913	26.664	0.096	0.096	0.000	0.000	0.000	0.000
15	A	57	TRP	0	0.043	0.031	22.356	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	58	LEU	0	0.002	0.009	22.758	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	59	PRO	0	0.005	0.012	20.080	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	60	TYR	0	0.053	0.032	21.825	0.026	0.026	0.000	0.000	0.000	0.000
19	A	61	SER	0	0.069	0.041	21.509	-0.031	-0.031	0.000	0.000	0.000	0.000
20	A	62	PRO	0	0.041	0.018	18.901	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	63	ALA	0	0.022	0.013	20.126	-0.029	-0.029	0.000	0.000	0.000	0.000
22	A	64	VAL	0	0.056	0.032	22.658	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	65	SER	0	0.001	-0.001	18.028	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	66	GLN	0	-0.020	-0.023	16.310	-0.058	-0.058	0.000	0.000	0.000	0.000
25	A	67	HIS	0	-0.056	-0.030	19.333	-0.026	-0.026	0.000	0.000	0.000	0.000
26	A	68	LEU	0	0.037	0.022	21.009	0.004	0.004	0.000	0.000	0.000	0.000
27	A	69	GLU	-1	-0.757	-0.821	14.911	-0.578	-0.578	0.000	0.000	0.000	0.000
28	A	70	ARG	1	0.908	0.947	18.199	0.308	0.308	0.000	0.000	0.000	0.000
29	A	71	ALA	0	0.022	0.018	19.875	0.016	0.016	0.000	0.000	0.000	0.000
30	A	72	HIS	0	0.015	0.010	16.465	0.045	0.045	0.000	0.000	0.000	0.000
31	A	73	ALA	0	-0.003	-0.002	16.861	0.012	0.012	0.000	0.000	0.000	0.000
32	A	74	LYS	1	0.907	0.944	18.373	0.247	0.247	0.000	0.000	0.000	0.000
33	A	75	LYS	1	0.889	0.956	18.359	0.305	0.305	0.000	0.000	0.000	0.000
34	A	76	LEU	0	0.030	0.032	22.786	0.022	0.022	0.000	0.000	0.000	0.000
35	A	77	THR	0	0.028	-0.001	24.989	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	78	ARG	1	0.916	0.971	27.657	0.117	0.117	0.000	0.000	0.000	0.000
37	A	79	VAL	0	-0.006	0.003	24.919	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	80	MET	0	0.048	0.047	28.407	0.006	0.006	0.000	0.000	0.000	0.000
39	A	81	LEU	0	-0.024	-0.028	26.596	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	82	SER	0	0.048	0.025	29.313	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	83	ASP	-1	-0.852	-0.924	28.507	-0.166	-0.166	0.000	0.000	0.000	0.000
42	A	84	ALA	0	-0.106	-0.057	25.464	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	85	ASP	-1	-0.880	-0.919	27.576	-0.173	-0.173	0.000	0.000	0.000	0.000
44	A	86	PRO	0	0.015	0.010	29.782	0.005	0.005	0.000	0.000	0.000	0.000
45	A	87	SER	0	-0.054	-0.035	32.105	0.010	0.010	0.000	0.000	0.000	0.000
46	A	88	LEU	0	-0.041	-0.014	28.720	0.004	0.004	0.000	0.000	0.000	0.000
47	A	89	GLU	-1	-0.935	-0.974	33.144	-0.098	-0.098	0.000	0.000	0.000	0.000
48	A	90	GLN	0	-0.034	-0.037	35.869	0.003	0.003	0.000	0.000	0.000	0.000
49	A	91	TYR	0	0.009	0.013	31.321	0.003	0.003	0.000	0.000	0.000	0.000
50	A	92	TYR	0	-0.039	-0.043	31.072	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	93	VAL	0	-0.017	-0.006	25.373	0.001	0.001	0.000	0.000	0.000	0.000
52	A	94	ASN	0	0.029	0.021	28.527	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	95	VAL	0	-0.008	-0.019	22.477	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	96	ARG	1	0.789	0.871	23.708	0.175	0.175	0.000	0.000	0.000	0.000
55	A	97	THR	0	0.017	0.002	26.843	0.002	0.002	0.000	0.000	0.000	0.000
56	A	98	MET	0	-0.048	0.007	21.461	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	99	THR	0	0.030	0.009	26.014	0.004	0.004	0.000	0.000	0.000	0.000
58	A	100	GLN	0	-0.006	-0.011	28.476	0.000	0.000	0.000	0.000	0.000	0.000
59	A	101	GLU	-1	-0.845	-0.897	30.449	-0.098	-0.098	0.000	0.000	0.000	0.000
60	A	102	SER	0	0.007	-0.004	33.363	0.001	0.001	0.000	0.000	0.000	0.000
61	A	112	LEU	0	-0.011	0.001	34.224	0.001	0.001	0.000	0.000	0.000	0.000
62	A	113	THR	0	-0.011	-0.029	34.201	0.003	0.003	0.000	0.000	0.000	0.000
63	A	114	ILE	0	-0.074	0.007	29.131	0.000	0.000	0.000	0.000	0.000	0.000
64	A	115	GLY	0	0.081	0.027	27.774	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	116	VAL	0	-0.052	-0.042	23.271	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	117	ARG	1	0.839	0.906	19.729	0.217	0.217	0.000	0.000	0.000	0.000
67	A	118	ARG	1	0.827	0.887	12.682	0.573	0.573	0.000	0.000	0.000	0.000
68	A	119	MET	0	-0.009	0.014	15.033	0.000	0.000	0.000	0.000	0.000	0.000
69	A	120	PHE	0	0.002	-0.010	9.429	-0.098	-0.098	0.000	0.000	0.000	0.000
70	A	121	TYR	0	-0.035	-0.041	10.801	0.123	0.123	0.000	0.000	0.000	0.000
71	A	122	ALA	0	0.080	0.036	7.234	-0.248	-0.248	0.000	0.000	0.000	0.000
72	A	123	PRO	0	0.029	0.006	5.367	0.246	0.246	0.000	0.000	0.000	0.000
73	A	124	SER	0	0.034	0.023	8.585	0.087	0.087	0.000	0.000	0.000	0.000
74	A	125	SER	0	-0.007	-0.013	10.923	0.125	0.125	0.000	0.000	0.000	0.000
75	A	126	PRO	0	0.049	0.010	13.311	-0.037	-0.037	0.000	0.000	0.000	0.000
76	A	127	ALA	0	0.036	0.019	14.191	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	128	GLY	0	-0.033	-0.010	11.218	-0.046	-0.046	0.000	0.000	0.000	0.000
78	A	129	LYS	1	0.832	0.909	12.150	0.228	0.228	0.000	0.000	0.000	0.000
79	A	130	GLY	0	0.025	0.042	14.341	0.040	0.040	0.000	0.000	0.000	0.000
80	A	131	THR	0	-0.068	-0.049	17.041	0.058	0.058	0.000	0.000	0.000	0.000
81	A	132	LYS	1	0.818	0.909	18.889	0.164	0.164	0.000	0.000	0.000	0.000
82	A	133	TRP	0	0.024	-0.003	21.416	0.022	0.022	0.000	0.000	0.000	0.000
83	A	134	GLU	-1	-0.778	-0.874	24.341	-0.170	-0.170	0.000	0.000	0.000	0.000
84	A	135	TRP	0	0.004	0.000	27.568	0.013	0.013	0.000	0.000	0.000	0.000
85	A	136	SER	0	0.021	0.010	31.194	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	137	GLY	0	-0.003	-0.009	34.578	0.005	0.005	0.000	0.000	0.000	0.000
87	A	138	GLY	0	0.006	0.003	36.213	0.003	0.003	0.000	0.000	0.000	0.000
88	A	139	SER	0	-0.034	-0.023	39.988	0.004	0.004	0.000	0.000	0.000	0.000
89	A	140	ALA	0	0.029	0.018	39.992	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	141	ASP	-1	-0.850	-0.924	39.176	-0.060	-0.060	0.000	0.000	0.000	0.000
91	A	142	SER	0	-0.042	-0.006	38.661	0.000	0.000	0.000	0.000	0.000	0.000
92	A	143	ASN	0	0.009	-0.019	35.478	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	144	ASN	0	0.008	0.004	35.651	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	145	ASP	-1	-0.783	-0.847	35.005	-0.101	-0.101	0.000	0.000	0.000	0.000
95	A	146	TRP	0	-0.020	-0.001	30.537	0.003	0.003	0.000	0.000	0.000	0.000
96	A	147	ARG	1	0.812	0.877	29.624	0.089	0.089	0.000	0.000	0.000	0.000
97	A	148	PRO	0	0.023	0.023	24.161	0.005	0.005	0.000	0.000	0.000	0.000
98	A	149	TYR	0	0.010	-0.016	24.030	0.006	0.006	0.000	0.000	0.000	0.000
99	A	150	ASN	0	0.021	-0.008	20.091	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	151	MET	0	0.010	0.017	16.592	0.011	0.011	0.000	0.000	0.000	0.000
101	A	152	HIS	0	0.073	0.043	16.287	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	153	VAL	0	0.031	0.029	18.462	0.015	0.015	0.000	0.000	0.000	0.000
103	A	154	GLN	0	-0.008	-0.016	19.861	0.005	0.005	0.000	0.000	0.000	0.000
104	A	155	SER	0	-0.076	-0.057	16.155	0.004	0.004	0.000	0.000	0.000	0.000
105	A	156	ILE	0	0.026	0.013	18.187	0.016	0.016	0.000	0.000	0.000	0.000
106	A	157	ILE	0	-0.006	0.000	20.856	0.016	0.016	0.000	0.000	0.000	0.000
107	A	158	GLU	-1	-0.780	-0.836	17.661	-0.174	-0.174	0.000	0.000	0.000	0.000
108	A	159	ASP	-1	-0.896	-0.932	18.351	-0.029	-0.029	0.000	0.000	0.000	0.000
109	A	160	ALA	0	0.013	0.004	20.179	0.016	0.016	0.000	0.000	0.000	0.000
110	A	161	TRP	0	-0.003	-0.011	21.776	0.004	0.004	0.000	0.000	0.000	0.000
111	A	162	ALA	0	-0.039	-0.021	20.403	0.007	0.007	0.000	0.000	0.000	0.000
112	A	163	ARG	1	0.759	0.850	21.828	0.033	0.033	0.000	0.000	0.000	0.000
113	A	164	GLY	0	-0.010	0.012	24.068	0.009	0.009	0.000	0.000	0.000	0.000
114	A	165	GLU	-1	-0.856	-0.902	26.303	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	166	GLN	0	0.010	-0.006	28.779	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	167	THR	0	-0.093	-0.065	31.040	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	168	LEU	0	0.028	0.012	25.279	0.002	0.002	0.000	0.000	0.000	0.000
118	A	169	ASP	-1	-0.791	-0.855	29.385	-0.043	-0.043	0.000	0.000	0.000	0.000
119	A	170	LEU	0	-0.004	-0.015	26.197	0.001	0.001	0.000	0.000	0.000	0.000
120	A	171	SER	0	-0.089	-0.054	29.024	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	172	ASN	0	-0.029	-0.021	29.613	0.004	0.004	0.000	0.000	0.000	0.000
122	A	173	THR	0	-0.026	-0.024	24.578	0.003	0.003	0.000	0.000	0.000	0.000
123	A	174	HIS	0	-0.036	-0.018	21.452	0.006	0.006	0.000	0.000	0.000	0.000
124	A	175	ILE	0	-0.026	-0.006	25.640	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	176	GLY	0	0.080	0.051	28.629	0.006	0.006	0.000	0.000	0.000	0.000
126	A	177	LEU	0	-0.057	-0.027	27.254	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	178	PRO	0	0.024	0.027	31.426	0.002	0.002	0.000	0.000	0.000	0.000
128	A	179	TYR	0	-0.010	-0.022	31.707	0.000	0.000	0.000	0.000	0.000	0.000
129	A	180	THR	0	0.050	0.039	31.919	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	181	ILE	0	0.000	0.008	27.909	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	182	ASN	0	0.036	0.045	31.598	0.007	0.007	0.000	0.000	0.000	0.000
132	A	183	PHE	0	0.030	0.004	26.096	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	184	SER	0	-0.056	-0.040	31.262	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	185	ASN	0	0.026	0.020	34.432	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	186	LEU	0	0.009	0.020	29.643	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	187	THR	0	-0.030	-0.026	32.841	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	188	GLN	0	0.026	0.028	31.370	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	189	LEU	0	0.001	0.006	33.859	0.000	0.000	0.000	0.000	0.000	0.000
139	A	190	ARG	1	0.885	0.954	36.060	0.051	0.051	0.000	0.000	0.000	0.000
140	A	191	GLN	0	-0.018	-0.021	34.218	0.003	0.003	0.000	0.000	0.000	0.000
141	A	192	PRO	0	-0.015	-0.029	38.834	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	193	SER	0	0.023	-0.010	41.314	0.001	0.001	0.000	0.000	0.000	0.000
143	A	194	GLY	0	0.024	0.027	40.826	0.001	0.001	0.000	0.000	0.000	0.000
144	A	195	PRO	0	-0.018	-0.026	40.221	0.000	0.000	0.000	0.000	0.000	0.000
145	A	196	MET	0	0.004	0.014	38.469	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	197	ARG	1	0.793	0.895	35.646	0.069	0.069	0.000	0.000	0.000	0.000
147	A	198	SER	0	0.077	0.037	35.198	0.001	0.001	0.000	0.000	0.000	0.000
148	A	199	ILE	0	-0.043	-0.025	28.599	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	200	ARG	1	0.843	0.920	28.090	0.133	0.133	0.000	0.000	0.000	0.000
150	A	201	ARG	1	0.895	0.927	19.266	0.158	0.158	0.000	0.000	0.000	0.000
151	A	202	THR	0	-0.050	-0.039	24.169	0.010	0.010	0.000	0.000	0.000	0.000
152	A	203	GLN	0	0.044	0.017	21.591	-0.020	-0.020	0.000	0.000	0.000	0.000
153	A	204	GLN	0	-0.059	-0.033	18.899	0.026	0.026	0.000	0.000	0.000	0.000
154	A	205	ALA	0	0.048	0.025	19.656	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	206	PRO	0	0.025	0.015	14.208	0.004	0.004	0.000	0.000	0.000	0.000
156	A	207	TYR	0	-0.041	-0.044	14.425	0.024	0.024	0.000	0.000	0.000	0.000
157	A	208	PRO	0	-0.042	-0.013	13.588	-0.082	-0.082	0.000	0.000	0.000	0.000
158	A	209	LEU	0	0.031	0.032	7.299	-0.061	-0.061	0.000	0.000	0.000	0.000
159	A	210	VAL	0	-0.063	-0.035	8.672	0.185	0.185	0.000	0.000	0.000	0.000
160	A	211	LYS	1	1.012	1.011	4.639	0.048	-0.030	-0.001	-0.016	0.095	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:ALA)