FMO DATABASE

FMODB ID: 2J71R

Calculation Name: 5C59-F-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5C59

Chain ID: F

ChEMBL ID:

UniProt ID: Q0TJH0

Base Structure: X-ray

Registration Date: 2023-06-21

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	152
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1444790.603151
FMO2-HF: Nuclear repulsion	1385008.498811
FMO2-HF: Total energy	-59782.10434
FMO2-MP2: Total energy	-59957.146859

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(F:14:ASN)

Summations of interaction energy for fragment #1(F:14: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.
-50.216	-49.464	17.508	-9.143	-9.117	0.048

Interaction energy analysis for fragmet #1(F:14:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.026

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	F	16	ILE	0	0.009	0.003	3.796	-3.791	-1.474	-0.017	-1.239	-1.062	-0.001
4	F	17	ASP	-1	-0.792	-0.839	6.313	-0.027	-0.027	0.000	0.000	0.000	0.000
5	F	18	VAL	0	-0.023	-0.021	9.593	-0.213	-0.213	0.000	0.000	0.000	0.000
6	F	19	TYR	0	-0.052	-0.040	11.911	0.244	0.244	0.000	0.000	0.000	0.000
7	F	20	PRO	0	-0.017	0.009	15.660	-0.028	-0.028	0.000	0.000	0.000	0.000
8	F	21	GLY	0	0.113	0.072	19.336	-0.012	-0.012	0.000	0.000	0.000	0.000
9	F	22	ASN	0	-0.102	-0.082	19.994	-0.015	-0.015	0.000	0.000	0.000	0.000
10	F	23	ASP	-1	-0.866	-0.937	17.687	-0.704	-0.704	0.000	0.000	0.000	0.000
11	F	24	PHE	0	-0.046	-0.027	12.541	0.036	0.036	0.000	0.000	0.000	0.000
12	F	25	GLY	0	-0.026	-0.006	18.576	0.031	0.031	0.000	0.000	0.000	0.000
13	F	26	ASP	-1	-0.870	-0.929	21.631	-0.263	-0.263	0.000	0.000	0.000	0.000
14	F	27	ASP	-1	-0.799	-0.890	22.875	-0.143	-0.143	0.000	0.000	0.000	0.000
15	F	28	ASP	-1	-0.821	-0.915	22.288	-0.228	-0.228	0.000	0.000	0.000	0.000
16	F	29	PRO	0	-0.029	-0.017	25.159	0.023	0.023	0.000	0.000	0.000	0.000
17	F	30	GLN	0	-0.111	-0.048	27.137	0.026	0.026	0.000	0.000	0.000	0.000
18	F	31	TYR	0	0.003	-0.014	25.890	-0.012	-0.012	0.000	0.000	0.000	0.000
19	F	32	GLN	0	-0.033	-0.021	21.657	0.042	0.042	0.000	0.000	0.000	0.000
20	F	33	GLN	0	-0.032	-0.038	25.094	0.036	0.036	0.000	0.000	0.000	0.000
21	F	34	ALA	0	0.027	0.025	21.891	0.013	0.013	0.000	0.000	0.000	0.000
22	F	35	LEU	0	-0.003	0.020	16.687	-0.022	-0.022	0.000	0.000	0.000	0.000
23	F	36	LYS	1	0.815	0.889	20.726	0.109	0.109	0.000	0.000	0.000	0.000
24	F	37	TYR	0	0.033	-0.007	20.677	0.008	0.008	0.000	0.000	0.000	0.000
25	F	38	ASP	-1	-0.841	-0.907	21.135	0.022	0.022	0.000	0.000	0.000	0.000
26	F	39	ASP	-1	-0.769	-0.871	19.166	-0.105	-0.105	0.000	0.000	0.000	0.000
27	F	40	LEU	0	0.003	0.003	15.293	-0.022	-0.022	0.000	0.000	0.000	0.000
28	F	41	ILE	0	-0.028	-0.018	16.718	0.046	0.046	0.000	0.000	0.000	0.000
29	F	42	ALA	0	-0.033	-0.017	18.347	0.027	0.027	0.000	0.000	0.000	0.000
30	F	43	ILE	0	0.002	0.016	12.486	-0.033	-0.033	0.000	0.000	0.000	0.000
31	F	44	GLN	0	-0.046	-0.045	14.013	-0.009	-0.009	0.000	0.000	0.000	0.000
32	F	45	LYS	1	0.914	0.971	15.044	-0.063	-0.063	0.000	0.000	0.000	0.000
33	F	46	GLN	0	-0.013	-0.005	13.636	-0.104	-0.104	0.000	0.000	0.000	0.000
34	F	47	PRO	0	-0.017	-0.030	13.012	0.070	0.070	0.000	0.000	0.000	0.000
35	F	48	TRP	0	-0.032	-0.012	7.396	0.119	0.119	0.000	0.000	0.000	0.000
36	F	49	VAL	0	-0.019	0.010	8.151	-0.047	-0.047	0.000	0.000	0.000	0.000
37	F	50	ALA	0	-0.020	-0.007	6.416	0.260	0.260	0.000	0.000	0.000	0.000
38	F	51	SER	0	-0.032	-0.033	8.487	-0.146	-0.146	0.000	0.000	0.000	0.000
39	F	52	ALA	0	0.023	0.021	9.254	-0.065	-0.065	0.000	0.000	0.000	0.000
40	F	53	THR	0	-0.008	0.002	11.219	0.122	0.122	0.000	0.000	0.000	0.000
41	F	54	PRO	0	-0.002	0.006	13.466	-0.153	-0.153	0.000	0.000	0.000	0.000
42	F	55	ALA	0	0.007	0.015	15.664	0.092	0.092	0.000	0.000	0.000	0.000
43	F	56	VAL	0	-0.011	-0.012	17.243	-0.055	-0.055	0.000	0.000	0.000	0.000
44	F	57	SER	0	0.034	-0.004	20.843	-0.008	-0.008	0.000	0.000	0.000	0.000
45	F	58	GLN	0	-0.035	-0.009	24.034	0.002	0.002	0.000	0.000	0.000	0.000
46	F	59	ASN	0	0.003	0.012	27.549	-0.026	-0.026	0.000	0.000	0.000	0.000
47	F	60	LEU	0	0.004	-0.002	29.261	0.013	0.013	0.000	0.000	0.000	0.000
48	F	61	ARG	1	0.840	0.897	33.096	-0.063	-0.063	0.000	0.000	0.000	0.000
49	F	62	LEU	0	0.013	0.020	32.043	0.010	0.010	0.000	0.000	0.000	0.000
50	F	63	ARG	1	0.843	0.907	36.068	-0.055	-0.055	0.000	0.000	0.000	0.000
51	F	64	TYR	0	-0.006	-0.034	38.138	0.004	0.004	0.000	0.000	0.000	0.000
52	F	65	ASN	0	-0.011	-0.005	40.349	-0.001	-0.001	0.000	0.000	0.000	0.000
53	F	66	ASN	0	-0.006	-0.008	43.995	-0.001	-0.001	0.000	0.000	0.000	0.000
54	F	67	VAL	0	0.048	0.052	41.775	-0.001	-0.001	0.000	0.000	0.000	0.000
55	F	68	ASP	-1	-0.835	-0.919	40.219	0.050	0.050	0.000	0.000	0.000	0.000
56	F	69	VAL	0	0.005	0.014	37.068	-0.007	-0.007	0.000	0.000	0.000	0.000
57	F	70	ALA	0	-0.004	0.005	36.801	0.007	0.007	0.000	0.000	0.000	0.000
58	F	71	ALA	0	0.010	0.005	32.820	-0.010	-0.010	0.000	0.000	0.000	0.000
59	F	72	SER	0	-0.002	0.006	28.224	0.005	0.005	0.000	0.000	0.000	0.000
60	F	73	ALA	0	-0.010	0.001	26.938	-0.010	-0.010	0.000	0.000	0.000	0.000
61	F	74	ASN	0	0.002	0.011	22.789	-0.005	-0.005	0.000	0.000	0.000	0.000
62	F	75	GLY	0	0.044	0.012	20.437	-0.001	-0.001	0.000	0.000	0.000	0.000
63	F	76	VAL	0	0.003	0.012	17.586	-0.013	-0.013	0.000	0.000	0.000	0.000
64	F	77	SER	0	0.046	0.012	12.737	0.138	0.138	0.000	0.000	0.000	0.000
65	F	78	GLY	0	0.010	0.006	15.764	-0.040	-0.040	0.000	0.000	0.000	0.000
66	F	79	ASP	-1	-0.833	-0.907	14.234	-0.374	-0.374	0.000	0.000	0.000	0.000
67	F	80	TYR	0	0.007	0.010	16.375	-0.042	-0.042	0.000	0.000	0.000	0.000
68	F	81	PHE	0	0.051	0.000	17.534	-0.017	-0.017	0.000	0.000	0.000	0.000
69	F	82	ASN	0	-0.068	-0.037	17.301	0.029	0.029	0.000	0.000	0.000	0.000
70	F	83	VAL	0	-0.030	-0.009	14.188	-0.026	-0.026	0.000	0.000	0.000	0.000
71	F	84	TYR	0	-0.028	-0.031	17.005	-0.020	-0.020	0.000	0.000	0.000	0.000
72	F	85	GLY	0	-0.001	0.010	20.585	0.029	0.029	0.000	0.000	0.000	0.000
73	F	86	MET	0	-0.088	-0.028	21.817	0.043	0.043	0.000	0.000	0.000	0.000
74	F	87	THR	0	-0.010	-0.003	24.764	0.006	0.006	0.000	0.000	0.000	0.000
75	F	88	PHE	0	-0.022	-0.016	23.503	0.014	0.014	0.000	0.000	0.000	0.000
76	F	89	SER	0	-0.022	-0.014	28.686	0.000	0.000	0.000	0.000	0.000	0.000
77	F	90	GLH	0	-0.070	-0.079	31.351	0.009	0.009	0.000	0.000	0.000	0.000
78	F	91	GLY	0	-0.016	0.006	30.413	0.000	0.000	0.000	0.000	0.000	0.000
79	F	92	ASN	0	-0.004	0.002	25.370	-0.024	-0.024	0.000	0.000	0.000	0.000
80	F	93	THR	0	0.030	0.000	20.401	0.023	0.023	0.000	0.000	0.000	0.000
81	F	94	PHE	0	-0.016	-0.016	19.809	0.025	0.025	0.000	0.000	0.000	0.000
82	F	95	ASN	0	-0.026	-0.014	19.902	-0.045	-0.045	0.000	0.000	0.000	0.000
83	F	96	GLN	0	0.052	0.013	13.300	0.109	0.109	0.000	0.000	0.000	0.000
84	F	97	GLU	-1	-0.815	-0.915	17.695	0.243	0.243	0.000	0.000	0.000	0.000
85	F	98	GLN	0	0.033	0.018	20.372	0.020	0.020	0.000	0.000	0.000	0.000
86	F	99	LEU	0	-0.006	0.005	15.147	0.022	0.022	0.000	0.000	0.000	0.000
87	F	100	ASN	0	-0.054	-0.027	14.505	0.053	0.053	0.000	0.000	0.000	0.000
88	F	101	GLY	0	0.003	0.006	17.619	0.044	0.044	0.000	0.000	0.000	0.000
89	F	102	ARG	1	0.890	0.962	20.248	-0.430	-0.430	0.000	0.000	0.000	0.000
90	F	103	ALA	0	0.025	0.023	21.674	-0.027	-0.027	0.000	0.000	0.000	0.000
91	F	104	GLN	0	0.010	0.000	24.343	-0.009	-0.009	0.000	0.000	0.000	0.000
92	F	105	VAL	0	-0.037	-0.015	24.541	-0.014	-0.014	0.000	0.000	0.000	0.000
93	F	106	VAL	0	-0.009	-0.011	25.824	0.005	0.005	0.000	0.000	0.000	0.000
94	F	107	VAL	0	0.009	0.026	25.047	-0.005	-0.005	0.000	0.000	0.000	0.000
95	F	108	LEU	0	-0.008	-0.010	27.621	0.003	0.003	0.000	0.000	0.000	0.000
96	F	109	ASP	-1	-0.653	-0.790	29.534	-0.062	-0.062	0.000	0.000	0.000	0.000
97	F	110	SER	0	0.037	-0.002	30.755	0.010	0.010	0.000	0.000	0.000	0.000
98	F	111	ASN	0	-0.053	-0.024	32.944	0.008	0.008	0.000	0.000	0.000	0.000
99	F	112	THR	0	0.047	-0.001	32.859	0.010	0.010	0.000	0.000	0.000	0.000
100	F	113	ARG	1	0.859	0.920	34.976	0.031	0.031	0.000	0.000	0.000	0.000
101	F	114	ARG	1	0.842	0.913	36.691	0.047	0.047	0.000	0.000	0.000	0.000
102	F	115	GLN	0	-0.001	0.005	38.899	-0.005	-0.005	0.000	0.000	0.000	0.000
103	F	116	LEU	0	-0.005	-0.006	35.792	0.005	0.005	0.000	0.000	0.000	0.000
104	F	117	PHE	0	-0.023	-0.018	36.011	0.005	0.005	0.000	0.000	0.000	0.000
105	F	118	PRO	0	-0.033	-0.005	41.034	-0.002	-0.002	0.000	0.000	0.000	0.000
106	F	119	HIS	0	0.038	0.022	42.543	-0.006	-0.006	0.000	0.000	0.000	0.000
107	F	120	LYS	1	0.834	0.910	41.492	-0.019	-0.019	0.000	0.000	0.000	0.000
108	F	121	ALA	0	0.018	0.007	41.682	-0.003	-0.003	0.000	0.000	0.000	0.000
109	F	122	ASP	-1	-0.748	-0.826	36.923	-0.015	-0.015	0.000	0.000	0.000	0.000
110	F	123	VAL	0	-0.048	-0.050	34.852	0.004	0.004	0.000	0.000	0.000	0.000
111	F	124	VAL	0	-0.024	0.000	31.969	0.008	0.008	0.000	0.000	0.000	0.000
112	F	125	GLY	0	0.015	0.013	33.738	0.001	0.001	0.000	0.000	0.000	0.000
113	F	126	GLU	-1	-0.815	-0.853	35.075	0.042	0.042	0.000	0.000	0.000	0.000
114	F	127	VAL	0	-0.038	-0.024	34.379	0.006	0.006	0.000	0.000	0.000	0.000
115	F	128	ILE	0	0.007	0.012	32.333	-0.007	-0.007	0.000	0.000	0.000	0.000
116	F	129	LEU	0	-0.026	-0.014	34.131	0.011	0.011	0.000	0.000	0.000	0.000
117	F	130	VAL	0	0.061	0.017	28.912	-0.012	-0.012	0.000	0.000	0.000	0.000
118	F	131	GLY	0	0.042	0.026	31.757	0.016	0.016	0.000	0.000	0.000	0.000
119	F	132	ASN	0	-0.098	-0.060	32.930	0.000	0.000	0.000	0.000	0.000	0.000
120	F	133	MET	0	0.005	0.029	26.603	-0.001	-0.001	0.000	0.000	0.000	0.000
121	F	134	PRO	0	-0.025	-0.010	32.232	-0.013	-0.013	0.000	0.000	0.000	0.000
122	F	135	ALA	0	0.015	0.007	29.252	0.013	0.013	0.000	0.000	0.000	0.000
123	F	136	ARG	1	0.879	0.930	30.524	-0.099	-0.099	0.000	0.000	0.000	0.000
124	F	137	VAL	0	0.012	0.004	29.894	0.003	0.003	0.000	0.000	0.000	0.000
125	F	138	ILE	0	-0.004	-0.009	24.756	0.002	0.002	0.000	0.000	0.000	0.000
126	F	139	GLY	0	0.043	0.024	28.662	-0.010	-0.010	0.000	0.000	0.000	0.000
127	F	140	VAL	0	-0.091	-0.043	29.592	0.011	0.011	0.000	0.000	0.000	0.000
128	F	141	ALA	0	0.064	0.036	26.820	-0.009	-0.009	0.000	0.000	0.000	0.000
129	F	154	LEU	0	-0.025	-0.005	31.892	0.000	0.000	0.000	0.000	0.000	0.000
130	F	155	ARG	1	0.749	0.853	24.980	0.154	0.154	0.000	0.000	0.000	0.000
131	F	156	VAL	0	-0.017	-0.012	28.347	0.001	0.001	0.000	0.000	0.000	0.000
132	F	157	TRP	0	0.046	0.018	22.497	0.011	0.011	0.000	0.000	0.000	0.000
133	F	158	LEU	0	0.004	-0.016	23.208	0.006	0.006	0.000	0.000	0.000	0.000
134	F	159	PRO	0	0.034	0.027	19.465	-0.013	-0.013	0.000	0.000	0.000	0.000
135	F	160	TYR	0	0.052	0.016	13.294	0.070	0.070	0.000	0.000	0.000	0.000
136	F	161	SER	0	-0.055	-0.020	16.968	-0.001	-0.001	0.000	0.000	0.000	0.000
137	F	162	THR	0	-0.053	-0.046	18.459	0.035	0.035	0.000	0.000	0.000	0.000
138	F	163	MET	0	-0.066	-0.020	20.146	-0.035	-0.035	0.000	0.000	0.000	0.000
139	F	173	LEU	0	-0.041	-0.024	18.591	0.032	0.032	0.000	0.000	0.000	0.000
140	F	174	ASN	0	-0.060	-0.043	18.802	-0.070	-0.070	0.000	0.000	0.000	0.000
141	F	175	SER	0	0.045	0.010	13.899	-0.075	-0.075	0.000	0.000	0.000	0.000
142	F	176	ILE	0	-0.019	-0.004	12.690	0.167	0.167	0.000	0.000	0.000	0.000
143	F	177	THR	0	0.002	0.002	8.161	-0.153	-0.153	0.000	0.000	0.000	0.000
144	F	178	VAL	0	-0.022	-0.017	8.142	0.625	0.625	0.000	0.000	0.000	0.000
145	F	179	ARG	1	0.894	0.938	1.909	-38.232	-40.567	13.085	-5.416	-5.334	0.071
146	F	205	ASP	-1	-0.937	-0.988	21.712	-0.291	-0.291	0.000	0.000	0.000	0.000
147	F	206	PHE	0	-0.038	-0.020	15.019	0.014	0.014	0.000	0.000	0.000	0.000
148	F	207	PHE	0	0.013	0.036	14.713	-0.049	-0.049	0.000	0.000	0.000	0.000
149	F	208	THR	0	-0.031	-0.031	10.066	-0.013	-0.013	0.000	0.000	0.000	0.000
150	F	209	TRP	0	0.004	-0.003	8.470	0.077	0.077	0.000	0.000	0.000	0.000
151	F	210	ASN	0	-0.016	-0.009	3.033	-4.432	-3.402	0.107	-0.587	-0.550	-0.006
152	F	211	MET	0	-0.024	-0.003	2.094	-2.712	-2.972	4.333	-1.901	-2.171	-0.016

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Interactive mode: IFIE and PIEDA for fragment #1(F:14:ASN)