FMO DATABASE

FMODB ID: JQR79

Calculation Name: 2A6M-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A6M

Chain ID: B

ChEMBL ID:

UniProt ID: Q933Z0

Base Structure: X-ray

Registration Date: 2023-09-23

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	150
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1374920.877119
FMO2-HF: Nuclear repulsion	1313471.090016
FMO2-HF: Total energy	-61449.787103
FMO2-MP2: Total energy	-61628.820674

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(B:3:ASN)

Summations of interaction energy for fragment #1(B:3:ASN)

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.
-13.838	-9.961	3.29	-2.724	-4.442	0.024

Interaction energy analysis for fragmet #1(B:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : -0.013

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	B	5	VAL	0	0.011	0.018	2.147	-9.470	-6.045	3.289	-2.680	-4.034	0.024
4	B	6	LEU	0	0.004	0.011	3.980	-0.969	-0.773	0.001	-0.002	-0.195	0.000
5	B	7	TYR	0	0.009	0.004	4.121	-1.804	-1.548	0.000	-0.042	-0.213	0.000
6	B	8	LYS	1	0.928	0.964	8.477	-1.135	-1.135	0.000	0.000	0.000	0.000
7	B	9	SER	0	0.021	0.013	12.267	0.011	0.011	0.000	0.000	0.000	0.000
8	B	10	ASN	0	-0.029	-0.025	14.647	-0.019	-0.019	0.000	0.000	0.000	0.000
9	B	11	HIS	0	0.015	0.007	17.714	-0.021	-0.021	0.000	0.000	0.000	0.000
10	B	12	ASN	0	-0.035	-0.026	21.272	-0.009	-0.009	0.000	0.000	0.000	0.000
11	B	13	VAL	0	0.035	0.021	24.956	0.001	0.001	0.000	0.000	0.000	0.000
12	B	14	VAL	0	0.008	0.008	28.204	-0.001	-0.001	0.000	0.000	0.000	0.000
13	B	15	TYR	0	-0.022	-0.018	30.122	0.000	0.000	0.000	0.000	0.000	0.000
14	B	16	SER	0	0.039	0.022	34.176	-0.002	-0.002	0.000	0.000	0.000	0.000
15	B	17	CYS	0	-0.038	0.005	32.973	-0.002	-0.002	0.000	0.000	0.000	0.000
16	B	18	LYS	1	0.853	0.922	36.602	-0.070	-0.070	0.000	0.000	0.000	0.000
17	B	19	TYR	0	0.001	-0.020	34.745	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	20	HIS	0	0.021	0.017	41.129	0.001	0.001	0.000	0.000	0.000	0.000
19	B	21	ILE	0	-0.024	-0.023	39.176	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	22	VAL	0	0.041	0.018	43.431	0.000	0.000	0.000	0.000	0.000	0.000
21	B	23	TRP	0	-0.051	-0.016	41.090	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	24	CYS	0	0.028	0.010	46.470	0.001	0.001	0.000	0.000	0.000	0.000
23	B	25	PRO	0	0.015	0.011	47.665	-0.002	-0.002	0.000	0.000	0.000	0.000
24	B	26	LYS	1	0.893	0.936	47.115	0.022	0.022	0.000	0.000	0.000	0.000
25	B	27	TYR	0	-0.024	-0.042	50.306	0.000	0.000	0.000	0.000	0.000	0.000
26	B	28	ARG	1	0.891	0.945	52.491	0.002	0.002	0.000	0.000	0.000	0.000
27	B	29	ARG	1	0.932	0.974	53.820	0.013	0.013	0.000	0.000	0.000	0.000
28	B	30	LYS	1	0.860	0.910	54.278	-0.002	-0.002	0.000	0.000	0.000	0.000
29	B	31	VAL	0	0.003	-0.001	52.087	0.000	0.000	0.000	0.000	0.000	0.000
30	B	32	LEU	0	-0.052	-0.016	49.313	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	33	VAL	0	0.053	0.012	52.557	0.002	0.002	0.000	0.000	0.000	0.000
32	B	34	GLY	0	0.052	0.028	54.335	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	35	ALA	0	0.035	0.009	52.652	0.001	0.001	0.000	0.000	0.000	0.000
34	B	36	VAL	0	-0.007	0.003	49.742	0.000	0.000	0.000	0.000	0.000	0.000
35	B	37	GLU	-1	-0.883	-0.928	49.180	0.008	0.008	0.000	0.000	0.000	0.000
36	B	38	MET	0	-0.005	0.003	49.173	0.002	0.002	0.000	0.000	0.000	0.000
37	B	39	ARG	1	0.859	0.893	43.301	0.003	0.003	0.000	0.000	0.000	0.000
38	B	40	LEU	0	-0.039	-0.020	44.097	0.000	0.000	0.000	0.000	0.000	0.000
39	B	41	LYS	1	0.849	0.908	44.015	-0.010	-0.010	0.000	0.000	0.000	0.000
40	B	42	GLU	-1	-0.818	-0.890	43.814	0.007	0.007	0.000	0.000	0.000	0.000
41	B	43	ILE	0	-0.014	-0.007	39.676	0.001	0.001	0.000	0.000	0.000	0.000
42	B	44	ILE	0	-0.039	-0.035	39.306	0.000	0.000	0.000	0.000	0.000	0.000
43	B	45	GLN	0	0.057	0.027	39.041	0.005	0.005	0.000	0.000	0.000	0.000
44	B	46	GLU	-1	-0.856	-0.918	36.965	0.005	0.005	0.000	0.000	0.000	0.000
45	B	47	VAL	0	-0.022	-0.022	34.170	0.003	0.003	0.000	0.000	0.000	0.000
46	B	48	ALA	0	-0.014	-0.017	34.030	0.002	0.002	0.000	0.000	0.000	0.000
47	B	49	LYS	1	0.925	0.966	34.195	-0.033	-0.033	0.000	0.000	0.000	0.000
48	B	50	GLU	-1	-0.841	-0.884	30.815	0.008	0.008	0.000	0.000	0.000	0.000
49	B	51	LEU	0	-0.080	-0.040	29.097	0.000	0.000	0.000	0.000	0.000	0.000
50	B	52	ARG	1	0.856	0.918	25.111	-0.095	-0.095	0.000	0.000	0.000	0.000
51	B	53	VAL	0	-0.020	-0.008	31.735	0.003	0.003	0.000	0.000	0.000	0.000
52	B	54	GLU	-1	-0.860	-0.933	35.061	0.049	0.049	0.000	0.000	0.000	0.000
53	B	55	ILE	0	-0.070	-0.045	38.309	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	56	ILE	0	-0.021	-0.011	41.341	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	57	GLU	-1	-0.894	-0.940	44.001	0.026	0.026	0.000	0.000	0.000	0.000
56	B	58	MET	0	-0.056	-0.026	44.041	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	59	GLN	0	0.041	0.046	47.036	0.000	0.000	0.000	0.000	0.000	0.000
58	B	60	THR	0	0.055	0.008	49.556	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	61	ASP	-1	-0.778	-0.863	51.793	0.006	0.006	0.000	0.000	0.000	0.000
60	B	62	LYS	1	0.857	0.913	54.862	-0.006	-0.006	0.000	0.000	0.000	0.000
61	B	63	ASP	-1	-0.825	-0.880	53.416	0.001	0.001	0.000	0.000	0.000	0.000
62	B	64	HIS	0	-0.025	-0.036	50.253	0.000	0.000	0.000	0.000	0.000	0.000
63	B	65	ILE	0	0.005	0.010	45.578	0.000	0.000	0.000	0.000	0.000	0.000
64	B	66	HIS	0	-0.018	-0.018	47.027	0.000	0.000	0.000	0.000	0.000	0.000
65	B	67	ILE	0	-0.006	-0.013	41.964	0.000	0.000	0.000	0.000	0.000	0.000
66	B	68	LEU	0	0.020	0.026	43.652	0.000	0.000	0.000	0.000	0.000	0.000
67	B	69	ALA	0	0.019	0.001	39.284	0.000	0.000	0.000	0.000	0.000	0.000
68	B	70	ASP	-1	-0.815	-0.896	35.777	0.071	0.071	0.000	0.000	0.000	0.000
69	B	71	ILE	0	-0.027	-0.013	32.773	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	72	ASP	-1	-0.675	-0.796	28.322	0.108	0.108	0.000	0.000	0.000	0.000
71	B	73	PRO	0	-0.011	-0.015	29.246	-0.009	-0.009	0.000	0.000	0.000	0.000
72	B	74	SER	0	-0.081	-0.061	24.768	0.005	0.005	0.000	0.000	0.000	0.000
73	B	75	PHE	0	-0.061	-0.022	25.247	-0.008	-0.008	0.000	0.000	0.000	0.000
74	B	76	GLY	0	0.027	0.012	27.936	-0.009	-0.009	0.000	0.000	0.000	0.000
75	B	77	VAL	0	0.037	0.010	31.007	-0.007	-0.007	0.000	0.000	0.000	0.000
76	B	78	MET	0	0.038	0.011	32.818	-0.004	-0.004	0.000	0.000	0.000	0.000
77	B	79	LYS	1	0.896	0.972	27.849	-0.006	-0.006	0.000	0.000	0.000	0.000
78	B	80	PHE	0	0.066	0.047	31.558	-0.006	-0.006	0.000	0.000	0.000	0.000
79	B	81	ILE	0	0.007	0.000	34.178	-0.005	-0.005	0.000	0.000	0.000	0.000
80	B	82	LYS	1	0.947	0.966	31.985	0.024	0.024	0.000	0.000	0.000	0.000
81	B	83	THR	0	-0.010	-0.007	32.125	-0.007	-0.007	0.000	0.000	0.000	0.000
82	B	84	ALA	0	0.051	0.040	34.376	-0.003	-0.003	0.000	0.000	0.000	0.000
83	B	85	LYS	1	0.840	0.932	37.832	0.005	0.005	0.000	0.000	0.000	0.000
84	B	86	GLY	0	0.007	0.003	36.538	-0.002	-0.002	0.000	0.000	0.000	0.000
85	B	87	ARG	1	0.747	0.841	33.471	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	88	SER	0	0.059	0.004	38.191	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	89	SER	0	-0.026	-0.035	41.462	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	90	ARG	1	0.924	0.981	35.262	0.031	0.031	0.000	0.000	0.000	0.000
89	B	91	ILE	0	0.034	0.017	39.120	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	92	LEU	0	0.050	0.023	42.878	0.000	0.000	0.000	0.000	0.000	0.000
91	B	93	ARG	0	-0.014	-0.017	44.826	0.002	0.002	0.000	0.000	0.000	0.000
92	B	94	GLN	0	-0.057	-0.035	41.670	-0.003	-0.003	0.000	0.000	0.000	0.000
93	B	95	GLU	-1	-0.805	-0.879	45.861	-0.008	-0.008	0.000	0.000	0.000	0.000
94	B	96	PHE	0	0.018	0.009	48.572	0.001	0.001	0.000	0.000	0.000	0.000
95	B	97	ASN	0	0.038	0.003	51.326	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	98	HIS	0	0.010	0.007	53.036	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	99	LEU	0	-0.009	-0.001	49.663	0.000	0.000	0.000	0.000	0.000	0.000
98	B	100	LYS	1	0.964	0.986	48.730	0.025	0.025	0.000	0.000	0.000	0.000
99	B	101	THR	0	-0.035	-0.021	50.206	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	102	LYS	1	0.935	0.977	53.353	0.015	0.015	0.000	0.000	0.000	0.000
101	B	103	LEU	0	-0.034	-0.019	50.707	0.001	0.001	0.000	0.000	0.000	0.000
102	B	104	PRO	0	0.019	0.020	48.738	0.000	0.000	0.000	0.000	0.000	0.000
103	B	105	THR	0	0.001	0.003	44.172	-0.003	-0.003	0.000	0.000	0.000	0.000
104	B	106	LEU	0	0.029	0.034	44.839	0.001	0.001	0.000	0.000	0.000	0.000
105	B	107	TRP	0	0.015	0.012	42.181	0.002	0.002	0.000	0.000	0.000	0.000
106	B	108	THR	0	0.032	0.028	45.611	-0.003	-0.003	0.000	0.000	0.000	0.000
107	B	109	ASN	0	0.006	-0.007	41.871	0.002	0.002	0.000	0.000	0.000	0.000
108	B	110	SER	0	0.012	0.012	41.965	0.001	0.001	0.000	0.000	0.000	0.000
109	B	111	CYS	0	-0.024	-0.024	41.178	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	112	PHE	0	0.023	0.036	43.638	0.000	0.000	0.000	0.000	0.000	0.000
111	B	113	ILE	0	-0.007	-0.021	38.912	0.001	0.001	0.000	0.000	0.000	0.000
112	B	114	SER	0	0.019	0.016	42.380	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	115	THR	0	0.010	0.018	38.938	0.001	0.001	0.000	0.000	0.000	0.000
114	B	116	VAL	0	0.013	-0.004	41.661	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	117	GLY	0	0.036	0.027	42.767	0.003	0.003	0.000	0.000	0.000	0.000
116	B	118	GLY	0	-0.004	0.010	43.524	0.000	0.000	0.000	0.000	0.000	0.000
117	B	119	ALA	0	-0.030	-0.043	40.916	0.004	0.004	0.000	0.000	0.000	0.000
118	B	120	PRO	0	0.030	0.028	42.893	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	121	LEU	0	0.080	0.031	42.623	0.005	0.005	0.000	0.000	0.000	0.000
120	B	122	ASN	0	0.001	-0.005	42.284	0.004	0.004	0.000	0.000	0.000	0.000
121	B	123	VAL	0	0.020	0.014	38.229	0.005	0.005	0.000	0.000	0.000	0.000
122	B	124	VAL	0	0.033	0.020	37.066	0.008	0.008	0.000	0.000	0.000	0.000
123	B	125	LYS	1	0.868	0.918	37.578	-0.090	-0.090	0.000	0.000	0.000	0.000
124	B	126	GLN	0	0.010	0.017	38.634	0.009	0.009	0.000	0.000	0.000	0.000
125	B	127	TYR	0	0.039	0.016	29.098	0.009	0.009	0.000	0.000	0.000	0.000
126	B	128	ILE	0	0.001	0.001	34.229	0.012	0.012	0.000	0.000	0.000	0.000
127	B	129	GLU	-1	-0.815	-0.897	34.990	0.116	0.116	0.000	0.000	0.000	0.000
128	B	130	ASN	0	-0.051	-0.031	34.367	0.004	0.004	0.000	0.000	0.000	0.000
129	B	131	GLN	0	0.036	0.043	28.946	0.020	0.020	0.000	0.000	0.000	0.000
130	B	132	GLN	0	-0.006	-0.021	26.385	-0.008	-0.008	0.000	0.000	0.000	0.000
131	B	133	ASN	0	0.051	0.019	29.626	0.006	0.006	0.000	0.000	0.000	0.000
132	B	134	SER	0	0.050	0.032	27.362	0.001	0.001	0.000	0.000	0.000	0.000
133	B	135	ASN	0	-0.034	-0.004	28.350	0.014	0.014	0.000	0.000	0.000	0.000
134	B	136	ARG	1	0.901	0.929	25.630	-0.273	-0.273	0.000	0.000	0.000	0.000
135	B	137	PRO	0	0.004	0.003	30.211	0.002	0.002	0.000	0.000	0.000	0.000
136	B	138	LYS	1	0.963	0.982	31.206	-0.142	-0.142	0.000	0.000	0.000	0.000
137	B	139	GLN	0	0.002	0.002	32.877	0.015	0.015	0.000	0.000	0.000	0.000
138	B	140	LYS	1	0.907	0.947	28.273	-0.199	-0.199	0.000	0.000	0.000	0.000
139	B	141	GLU	-1	-0.769	-0.884	26.882	0.253	0.253	0.000	0.000	0.000	0.000
140	B	142	LYS	1	0.893	0.968	30.567	-0.134	-0.134	0.000	0.000	0.000	0.000
141	B	143	TRP	0	-0.011	-0.015	32.828	-0.003	-0.003	0.000	0.000	0.000	0.000
142	B	144	LYS	1	0.855	0.912	25.068	-0.260	-0.260	0.000	0.000	0.000	0.000
143	B	145	SER	0	-0.009	-0.002	31.961	-0.005	-0.005	0.000	0.000	0.000	0.000
144	B	146	TYR	0	-0.037	-0.018	33.781	-0.008	-0.008	0.000	0.000	0.000	0.000
145	B	147	VAL	0	-0.064	-0.018	33.408	-0.008	-0.008	0.000	0.000	0.000	0.000
146	B	148	ASP	-1	-0.850	-0.912	34.794	0.088	0.088	0.000	0.000	0.000	0.000
147	B	149	ASN	0	-0.084	-0.053	31.391	0.011	0.011	0.000	0.000	0.000	0.000
148	B	150	LEU	0	-0.008	-0.008	32.362	-0.007	-0.007	0.000	0.000	0.000	0.000
149	B	151	GLN	0	0.060	0.036	34.132	0.000	0.000	0.000	0.000	0.000	0.000
150	B	152	THR	0	-0.097	-0.041	32.172	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:ASN)