FMO DATABASE

FMODB ID: YZVG2

Calculation Name: 2A0J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A0J

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K082

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptHSide
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	146
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1307077.569577
FMO2-HF: Nuclear repulsion	1252571.596831
FMO2-HF: Total energy	-54505.972746
FMO2-MP2: Total energy	-54666.923899

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-8.239	-4.027	0.359	-1.829	-2.743	0.009

Interaction energy analysis for fragmet #1(A:2:SER)

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 : -0.012

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	4	ILE	0	0.023	-0.003	2.859	-5.056	-1.455	0.356	-1.690	-2.267	0.009
4	A	5	GLY	0	-0.006	0.002	3.898	-1.734	-1.390	0.000	-0.081	-0.264	0.000
5	A	6	GLU	-1	-0.978	-0.992	5.552	-1.041	-1.041	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.023	0.000	7.204	-0.050	-0.050	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.024	0.007	8.682	-0.110	-0.110	0.000	0.000	0.000	0.000
8	A	9	PRO	0	0.030	0.036	10.431	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.033	-0.010	12.634	0.061	0.061	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.058	-0.027	15.300	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	12	HIS	0	-0.020	-0.006	14.397	-0.048	-0.048	0.000	0.000	0.000	0.000
12	A	13	ILE	0	-0.025	-0.014	12.815	0.089	0.089	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.000	0.006	16.941	-0.071	-0.071	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.015	-0.026	18.458	0.033	0.033	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.798	-0.883	21.595	0.236	0.236	0.000	0.000	0.000	0.000
16	A	17	MET	0	0.005	0.029	23.256	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.881	-0.917	25.939	0.184	0.184	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.019	-0.027	26.058	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.045	0.032	29.367	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.008	-0.017	30.968	0.002	0.002	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.859	0.919	25.129	-0.298	-0.298	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.855	0.925	26.973	-0.178	-0.178	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.836	0.899	28.594	-0.217	-0.217	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.035	0.014	22.453	0.003	0.003	0.000	0.000	0.000	0.000
25	A	26	PHE	0	-0.015	-0.022	22.796	0.026	0.026	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.839	-0.896	24.679	0.208	0.208	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.849	-0.930	24.408	0.256	0.256	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.015	0.000	20.454	0.012	0.012	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.018	0.001	21.369	0.014	0.014	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.015	-0.021	23.339	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.041	-0.011	19.291	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.026	0.010	16.143	0.011	0.011	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.798	-0.847	19.573	0.173	0.173	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.938	0.973	22.310	-0.153	-0.153	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.900	-0.903	16.462	0.413	0.413	0.000	0.000	0.000	0.000
36	A	37	SER	0	0.059	-0.007	18.243	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.124	-0.080	19.609	-0.023	-0.023	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.058	-0.014	21.797	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	40	SER	0	0.006	-0.014	24.524	0.010	0.010	0.000	0.000	0.000	0.000
40	A	41	HIS	0	-0.013	-0.038	25.284	0.011	0.011	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.013	-0.006	26.374	0.016	0.016	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.855	-0.905	26.078	0.177	0.177	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.029	-0.005	20.798	0.015	0.015	0.000	0.000	0.000	0.000
44	A	45	PHE	0	0.000	0.000	23.005	0.027	0.027	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.849	-0.932	25.354	0.221	0.221	0.000	0.000	0.000	0.000
46	A	47	CYS	0	-0.078	-0.007	21.423	0.017	0.017	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.022	0.012	18.666	0.017	0.017	0.000	0.000	0.000	0.000
48	A	49	PHE	0	0.015	-0.007	22.284	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.031	-0.010	25.174	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.861	0.928	20.177	-0.403	-0.403	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.734	-0.837	22.749	0.379	0.379	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.820	0.910	24.829	-0.233	-0.233	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.071	-0.026	24.312	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.011	0.009	26.399	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	56	SER	0	-0.028	-0.014	24.422	0.039	0.039	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.082	-0.055	19.217	0.012	0.012	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.015	0.003	19.566	0.059	0.059	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.014	-0.018	15.513	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.004	0.015	20.224	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	61	GLN	0	-0.055	-0.052	21.528	0.029	0.029	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.054	0.028	22.214	0.018	0.018	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.016	0.012	16.576	0.020	0.020	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.009	0.000	18.364	-0.054	-0.054	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.018	0.000	13.742	0.079	0.079	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.064	0.045	16.464	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	67	HIS	0	-0.024	-0.032	15.409	0.026	0.026	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.030	0.004	17.096	-0.070	-0.070	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.936	0.980	14.975	-0.425	-0.425	0.000	0.000	0.000	0.000
69	A	70	HIS	0	0.111	0.043	19.086	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.062	0.045	20.592	0.006	0.006	0.000	0.000	0.000	0.000
71	A	72	GLY	0	-0.035	-0.019	22.214	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.003	0.020	16.459	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.850	0.902	17.431	-0.124	-0.124	0.000	0.000	0.000	0.000
74	A	75	GLN	0	-0.007	0.000	10.450	-0.056	-0.056	0.000	0.000	0.000	0.000
75	A	76	ALA	0	-0.039	-0.011	10.127	0.015	0.015	0.000	0.000	0.000	0.000
76	A	77	THR	0	0.016	-0.013	11.981	0.032	0.032	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.041	0.009	12.008	0.068	0.068	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.023	0.010	12.919	-0.094	-0.094	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.039	-0.026	13.477	0.103	0.103	0.000	0.000	0.000	0.000
80	A	81	ILE	0	0.006	-0.008	15.465	-0.080	-0.080	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.822	0.912	19.088	-0.362	-0.362	0.000	0.000	0.000	0.000
82	A	83	THR	0	-0.073	-0.072	21.068	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.805	0.887	24.638	-0.210	-0.210	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.886	-0.949	27.717	0.193	0.193	0.000	0.000	0.000	0.000
85	A	86	PRO	0	-0.063	0.000	26.907	0.018	0.018	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.024	0.019	26.418	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	88	GLY	0	-0.014	-0.008	27.443	0.014	0.014	0.000	0.000	0.000	0.000
88	A	89	PHE	0	0.051	0.005	22.161	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.857	-0.917	26.574	0.259	0.259	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.032	-0.006	25.190	0.005	0.005	0.000	0.000	0.000	0.000
91	A	92	PRO	0	0.036	0.010	23.694	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.810	-0.905	26.599	0.270	0.270	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.023	-0.004	28.479	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.803	0.905	27.295	-0.252	-0.252	0.000	0.000	0.000	0.000
95	A	96	PRO	0	-0.017	-0.004	27.225	0.016	0.016	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.051	-0.030	22.424	0.008	0.008	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.051	0.022	22.904	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.052	-0.010	17.539	0.016	0.016	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.017	-0.013	18.241	0.012	0.012	0.000	0.000	0.000	0.000
100	A	101	PHE	0	0.032	0.022	9.169	0.039	0.039	0.000	0.000	0.000	0.000
101	A	102	ILE	0	-0.037	-0.011	14.927	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.027	-0.017	10.091	0.127	0.127	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.029	0.013	13.817	-0.105	-0.105	0.000	0.000	0.000	0.000
104	A	105	VAL	0	-0.023	-0.021	12.119	0.057	0.057	0.000	0.000	0.000	0.000
105	A	106	PRO	0	0.042	0.025	13.555	-0.063	-0.063	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.966	-0.997	16.469	0.234	0.234	0.000	0.000	0.000	0.000
107	A	108	ASN	0	-0.007	-0.020	15.279	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.025	0.021	12.081	-0.040	-0.040	0.000	0.000	0.000	0.000
109	A	110	THR	0	0.041	0.007	12.512	0.087	0.087	0.000	0.000	0.000	0.000
110	A	111	GLY	0	-0.005	-0.001	13.179	0.097	0.097	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.907	-0.953	7.190	0.431	0.431	0.000	0.000	0.000	0.000
112	A	113	HIS	0	0.036	0.001	8.656	0.361	0.361	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.049	-0.023	10.305	0.184	0.184	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.787	-0.877	7.416	0.498	0.498	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.009	0.014	5.273	0.228	0.228	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.004	-0.003	7.254	0.029	0.029	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.022	-0.003	10.624	-0.061	-0.061	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.817	0.889	6.220	-0.840	-0.840	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.020	0.001	7.918	-0.136	-0.136	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.023	0.004	9.892	-0.188	-0.188	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.013	0.016	11.971	-0.131	-0.131	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.874	0.946	6.905	-1.785	-1.785	0.000	0.000	0.000	0.000
123	A	124	PHE	0	0.030	0.006	12.145	-0.110	-0.110	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.056	-0.019	15.149	-0.123	-0.123	0.000	0.000	0.000	0.000
125	A	126	GLN	0	-0.008	-0.010	13.561	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.880	0.919	17.548	-0.221	-0.221	0.000	0.000	0.000	0.000
127	A	128	SER	0	0.060	0.025	18.544	0.021	0.021	0.000	0.000	0.000	0.000
128	A	129	ILE	0	-0.001	0.017	12.278	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.879	0.932	16.213	-0.395	-0.395	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.840	-0.917	18.345	0.259	0.259	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.004	-0.003	16.899	-0.031	-0.031	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.022	-0.004	13.623	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	134	MET	0	-0.011	0.001	17.725	0.003	0.003	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.063	-0.031	21.005	-0.033	-0.033	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.038	0.003	17.228	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	137	SER	0	0.031	0.004	20.605	0.001	0.001	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.071	-0.057	18.889	0.002	0.002	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.068	0.025	16.573	0.043	0.043	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.835	-0.949	14.250	0.423	0.423	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.823	-0.875	13.571	0.381	0.381	0.000	0.000	0.000	0.000
141	A	142	VAL	0	0.012	0.011	13.339	0.087	0.087	0.000	0.000	0.000	0.000
142	A	143	ARG	1	0.879	0.938	7.958	-0.569	-0.569	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.006	0.006	9.262	0.341	0.341	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.007	0.006	9.776	0.085	0.085	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.032	-0.018	8.773	0.092	0.092	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.111	-0.048	4.107	0.373	0.640	0.003	-0.058	-0.212	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)