FMO DATABASE

FMODB ID: M346Z

Calculation Name: 2IZ5-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IZ5

Chain ID: C

ChEMBL ID:

UniProt ID: Q8RV61

Base Structure: X-ray

Registration Date: 2023-06-19

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	163
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1405515.558869
FMO2-HF: Nuclear repulsion	1348100.906423
FMO2-HF: Total energy	-57414.652446
FMO2-MP2: Total energy	-57581.994279

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(C:4:ARG)

Summations of interaction energy for fragment #1(C:4:ARG)

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.
-61.636	-57.724	0.385	-1.911	-2.388	-0.011

Interaction energy analysis for fragmet #1(C:4:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.981 / q_NPA : 0.988

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	C	6	PRO	0	0.008	0.009	2.736	-10.142	-6.640	0.385	-1.869	-2.019	-0.011
4	C	7	ILE	0	0.012	0.011	3.720	2.314	2.626	0.001	-0.040	-0.274	0.000
5	C	8	ILE	0	-0.011	-0.002	6.616	0.672	0.672	0.000	0.000	0.000	0.000
6	C	9	GLY	0	0.052	0.031	10.364	0.523	0.523	0.000	0.000	0.000	0.000
7	C	10	VAL	0	0.021	-0.001	13.038	0.931	0.931	0.000	0.000	0.000	0.000
8	C	11	MET	0	-0.012	0.015	16.445	0.048	0.048	0.000	0.000	0.000	0.000
9	C	12	GLY	0	0.043	0.012	19.660	0.166	0.166	0.000	0.000	0.000	0.000
10	C	13	PRO	0	-0.007	0.009	23.451	-0.138	-0.138	0.000	0.000	0.000	0.000
11	C	14	GLY	0	0.045	0.035	26.043	-0.327	-0.327	0.000	0.000	0.000	0.000
12	C	15	LYS	1	0.940	0.963	28.205	9.890	9.890	0.000	0.000	0.000	0.000
13	C	16	ALA	0	-0.020	-0.005	30.467	0.203	0.203	0.000	0.000	0.000	0.000
14	C	17	ASP	-1	-0.920	-0.958	30.234	-9.569	-9.569	0.000	0.000	0.000	0.000
15	C	18	THR	0	-0.057	-0.036	27.021	-0.362	-0.362	0.000	0.000	0.000	0.000
16	C	19	ALA	0	0.027	0.020	30.026	0.211	0.211	0.000	0.000	0.000	0.000
17	C	20	GLU	-1	-0.869	-0.955	30.324	-9.700	-9.700	0.000	0.000	0.000	0.000
18	C	21	ASN	0	0.017	0.000	30.244	-0.270	-0.270	0.000	0.000	0.000	0.000
19	C	22	GLN	0	0.008	0.006	27.209	-0.248	-0.248	0.000	0.000	0.000	0.000
20	C	23	LEU	0	-0.001	0.005	25.774	-0.579	-0.579	0.000	0.000	0.000	0.000
21	C	24	VAL	0	-0.011	-0.002	25.512	-0.409	-0.409	0.000	0.000	0.000	0.000
22	C	25	MET	0	0.011	0.005	24.531	-0.426	-0.426	0.000	0.000	0.000	0.000
23	C	26	ALA	0	-0.006	-0.003	21.621	-0.598	-0.598	0.000	0.000	0.000	0.000
24	C	27	ASN	0	-0.016	0.003	20.667	-0.804	-0.804	0.000	0.000	0.000	0.000
25	C	28	GLU	-1	-0.857	-0.946	21.072	-11.925	-11.925	0.000	0.000	0.000	0.000
26	C	29	LEU	0	-0.006	-0.011	17.534	-0.499	-0.499	0.000	0.000	0.000	0.000
27	C	30	GLY	0	0.003	0.001	16.658	-0.925	-0.925	0.000	0.000	0.000	0.000
28	C	31	LYS	1	0.813	0.908	16.301	11.292	11.292	0.000	0.000	0.000	0.000
29	C	32	GLN	0	0.017	0.013	17.328	-0.952	-0.952	0.000	0.000	0.000	0.000
30	C	33	ILE	0	-0.001	-0.005	11.670	-0.845	-0.845	0.000	0.000	0.000	0.000
31	C	34	ALA	0	-0.032	-0.001	12.299	-1.519	-1.519	0.000	0.000	0.000	0.000
32	C	35	THR	0	-0.027	-0.026	13.311	-0.428	-0.428	0.000	0.000	0.000	0.000
33	C	36	HIS	0	-0.030	-0.009	12.945	0.680	0.680	0.000	0.000	0.000	0.000
34	C	37	GLY	0	0.008	0.020	9.878	-1.110	-1.110	0.000	0.000	0.000	0.000
35	C	38	TRP	0	-0.024	-0.019	7.510	-2.727	-2.727	0.000	0.000	0.000	0.000
36	C	39	ILE	0	-0.042	-0.015	4.739	0.564	0.662	-0.001	-0.002	-0.095	0.000
37	C	40	LEU	0	0.021	0.031	8.306	-0.675	-0.675	0.000	0.000	0.000	0.000
38	C	41	LEU	0	-0.027	-0.006	9.149	-0.536	-0.536	0.000	0.000	0.000	0.000
39	C	42	THR	0	-0.019	-0.039	12.004	1.150	1.150	0.000	0.000	0.000	0.000
40	C	43	GLY	0	0.029	0.005	15.683	-0.395	-0.395	0.000	0.000	0.000	0.000
41	C	44	GLY	0	-0.004	-0.004	18.591	0.427	0.427	0.000	0.000	0.000	0.000
42	C	45	ARG	1	0.764	0.856	20.400	11.540	11.540	0.000	0.000	0.000	0.000
43	C	46	SER	0	0.041	0.013	23.265	0.508	0.508	0.000	0.000	0.000	0.000
44	C	47	LEU	0	-0.010	-0.009	24.284	-0.310	-0.310	0.000	0.000	0.000	0.000
45	C	48	GLY	0	0.038	0.020	25.759	0.458	0.458	0.000	0.000	0.000	0.000
46	C	49	VAL	0	0.018	0.003	21.162	-0.280	-0.280	0.000	0.000	0.000	0.000
47	C	50	MET	0	-0.008	0.025	19.868	-0.591	-0.591	0.000	0.000	0.000	0.000
48	C	51	HIS	0	0.056	0.034	19.877	-0.231	-0.231	0.000	0.000	0.000	0.000
49	C	52	GLU	-1	-0.768	-0.869	22.067	-11.578	-11.578	0.000	0.000	0.000	0.000
50	C	53	ALA	0	0.002	0.010	17.631	-0.171	-0.171	0.000	0.000	0.000	0.000
51	C	54	MET	0	-0.027	-0.008	15.732	-0.642	-0.642	0.000	0.000	0.000	0.000
52	C	55	LYS	1	0.815	0.894	18.257	11.229	11.229	0.000	0.000	0.000	0.000
53	C	56	GLY	0	0.022	0.019	20.285	0.036	0.036	0.000	0.000	0.000	0.000
54	C	57	ALA	0	-0.006	-0.017	14.570	-0.137	-0.137	0.000	0.000	0.000	0.000
55	C	58	LYS	1	0.792	0.875	15.175	17.177	17.177	0.000	0.000	0.000	0.000
56	C	59	GLU	-1	-0.874	-0.924	17.902	-11.721	-11.721	0.000	0.000	0.000	0.000
57	C	60	ALA	0	-0.041	-0.016	17.731	0.344	0.344	0.000	0.000	0.000	0.000
58	C	61	GLY	0	-0.010	0.002	16.693	-0.510	-0.510	0.000	0.000	0.000	0.000
59	C	62	GLY	0	0.003	0.003	12.870	-0.881	-0.881	0.000	0.000	0.000	0.000
60	C	63	THR	0	-0.065	-0.035	9.390	-0.228	-0.228	0.000	0.000	0.000	0.000
61	C	64	THR	0	-0.023	-0.033	11.097	-1.286	-1.286	0.000	0.000	0.000	0.000
62	C	65	ILE	0	0.000	-0.001	7.664	-0.631	-0.631	0.000	0.000	0.000	0.000
63	C	66	GLY	0	0.048	0.011	12.351	0.489	0.489	0.000	0.000	0.000	0.000
64	C	67	VAL	0	-0.033	-0.015	13.883	-0.008	-0.008	0.000	0.000	0.000	0.000
65	C	68	LEU	0	0.023	0.013	16.318	0.815	0.815	0.000	0.000	0.000	0.000
66	C	69	PRO	0	-0.006	0.011	19.935	-0.163	-0.163	0.000	0.000	0.000	0.000
67	C	70	GLY	0	0.010	-0.019	22.714	0.178	0.178	0.000	0.000	0.000	0.000
68	C	71	PRO	0	-0.021	-0.010	24.989	-0.102	-0.102	0.000	0.000	0.000	0.000
69	C	72	ASP	-1	-0.796	-0.869	27.708	-10.419	-10.419	0.000	0.000	0.000	0.000
70	C	73	THR	0	-0.073	-0.048	29.786	0.100	0.100	0.000	0.000	0.000	0.000
71	C	74	SER	0	-0.014	-0.006	28.578	-0.134	-0.134	0.000	0.000	0.000	0.000
72	C	75	GLU	-1	-0.832	-0.894	24.074	-12.566	-12.566	0.000	0.000	0.000	0.000
73	C	76	ILE	0	-0.036	-0.020	20.681	0.210	0.210	0.000	0.000	0.000	0.000
74	C	77	SER	0	0.053	-0.011	22.263	0.191	0.191	0.000	0.000	0.000	0.000
75	C	78	ASP	-1	-0.932	-0.952	21.199	-12.524	-12.524	0.000	0.000	0.000	0.000
76	C	79	ALA	0	-0.051	-0.020	19.469	-0.419	-0.419	0.000	0.000	0.000	0.000
77	C	80	VAL	0	0.000	0.000	16.486	-0.906	-0.906	0.000	0.000	0.000	0.000
78	C	81	ASP	-1	-0.790	-0.864	12.875	-18.736	-18.736	0.000	0.000	0.000	0.000
79	C	82	ILE	0	-0.030	-0.018	9.395	-0.243	-0.243	0.000	0.000	0.000	0.000
80	C	83	PRO	0	0.029	0.020	13.546	-0.507	-0.507	0.000	0.000	0.000	0.000
81	C	84	ILE	0	-0.042	-0.027	11.873	-0.586	-0.586	0.000	0.000	0.000	0.000
82	C	85	VAL	0	0.011	0.000	15.535	0.355	0.355	0.000	0.000	0.000	0.000
83	C	86	THR	0	-0.037	-0.041	17.518	-0.524	-0.524	0.000	0.000	0.000	0.000
84	C	87	GLY	0	-0.001	0.003	19.180	0.282	0.282	0.000	0.000	0.000	0.000
85	C	88	LEU	0	-0.042	-0.015	20.526	0.570	0.570	0.000	0.000	0.000	0.000
86	C	89	GLY	0	0.012	0.012	24.106	0.473	0.473	0.000	0.000	0.000	0.000
87	C	90	SER	0	-0.024	-0.007	25.300	-0.272	-0.272	0.000	0.000	0.000	0.000
88	C	91	ALA	0	0.023	0.012	24.224	0.254	0.254	0.000	0.000	0.000	0.000
89	C	92	ARG	1	0.757	0.844	21.293	13.367	13.367	0.000	0.000	0.000	0.000
90	C	93	ASP	-1	-0.703	-0.825	17.845	-15.743	-15.743	0.000	0.000	0.000	0.000
91	C	94	ASN	0	-0.030	-0.038	16.594	-0.603	-0.603	0.000	0.000	0.000	0.000
92	C	95	ILE	0	0.039	0.029	11.619	-0.955	-0.955	0.000	0.000	0.000	0.000
93	C	96	ASN	0	0.030	0.016	11.820	-2.916	-2.916	0.000	0.000	0.000	0.000
94	C	97	ALA	0	0.067	0.052	12.288	-1.329	-1.329	0.000	0.000	0.000	0.000
95	C	98	LEU	0	0.009	-0.006	11.454	-1.207	-1.207	0.000	0.000	0.000	0.000
96	C	99	SER	0	-0.059	-0.036	7.743	-2.197	-2.197	0.000	0.000	0.000	0.000
97	C	100	SER	0	-0.035	-0.005	6.877	-4.036	-4.036	0.000	0.000	0.000	0.000
98	C	101	ASN	0	-0.053	-0.029	4.926	-1.552	-1.552	0.000	0.000	0.000	0.000
99	C	102	VAL	0	0.021	0.010	8.738	1.684	1.684	0.000	0.000	0.000	0.000
100	C	103	LEU	0	-0.008	0.008	12.223	-0.826	-0.826	0.000	0.000	0.000	0.000
101	C	104	VAL	0	0.005	-0.004	14.959	0.795	0.795	0.000	0.000	0.000	0.000
102	C	105	ALA	0	-0.009	-0.003	17.726	-0.040	-0.040	0.000	0.000	0.000	0.000
103	C	106	VAL	0	0.014	0.001	20.671	0.321	0.321	0.000	0.000	0.000	0.000
104	C	107	GLY	0	0.035	0.018	23.238	0.179	0.179	0.000	0.000	0.000	0.000
105	C	108	MET	0	-0.047	-0.037	24.461	-0.408	-0.408	0.000	0.000	0.000	0.000
106	C	109	GLY	0	0.062	0.034	27.166	0.419	0.419	0.000	0.000	0.000	0.000
107	C	110	PRO	0	0.024	0.002	27.315	-0.406	-0.406	0.000	0.000	0.000	0.000
108	C	111	GLY	0	0.021	0.020	25.429	-0.170	-0.170	0.000	0.000	0.000	0.000
109	C	112	THR	0	0.056	0.025	22.345	-0.237	-0.237	0.000	0.000	0.000	0.000
110	C	113	ALA	0	0.051	0.015	23.017	-0.463	-0.463	0.000	0.000	0.000	0.000
111	C	114	ALA	0	-0.017	-0.002	24.590	-0.211	-0.211	0.000	0.000	0.000	0.000
112	C	115	GLU	-1	-0.837	-0.913	19.368	-14.620	-14.620	0.000	0.000	0.000	0.000
113	C	116	VAL	0	0.035	0.016	19.463	-0.823	-0.823	0.000	0.000	0.000	0.000
114	C	117	ALA	0	-0.004	0.004	20.685	-0.306	-0.306	0.000	0.000	0.000	0.000
115	C	118	LEU	0	-0.057	-0.031	18.848	-0.100	-0.100	0.000	0.000	0.000	0.000
116	C	119	ALA	0	0.011	0.001	16.388	-0.668	-0.668	0.000	0.000	0.000	0.000
117	C	120	LEU	0	0.020	0.020	16.986	-0.533	-0.533	0.000	0.000	0.000	0.000
118	C	121	LYS	1	0.908	0.956	19.725	13.402	13.402	0.000	0.000	0.000	0.000
119	C	122	ALA	0	-0.073	-0.038	14.573	0.078	0.078	0.000	0.000	0.000	0.000
120	C	123	LYS	1	0.913	0.956	15.071	13.367	13.367	0.000	0.000	0.000	0.000
121	C	124	LYS	1	0.821	0.907	9.393	27.296	27.296	0.000	0.000	0.000	0.000
122	C	125	PRO	0	-0.006	0.001	13.725	1.093	1.093	0.000	0.000	0.000	0.000
123	C	126	VAL	0	-0.025	-0.027	15.780	-0.984	-0.984	0.000	0.000	0.000	0.000
124	C	127	VAL	0	-0.005	-0.001	17.490	0.643	0.643	0.000	0.000	0.000	0.000
125	C	128	LEU	0	-0.043	-0.013	19.910	-0.100	-0.100	0.000	0.000	0.000	0.000
126	C	129	LEU	0	0.070	0.041	21.998	0.248	0.248	0.000	0.000	0.000	0.000
127	C	130	GLY	0	0.037	0.013	24.401	-0.010	-0.010	0.000	0.000	0.000	0.000
128	C	131	THR	0	-0.106	-0.069	25.703	0.043	0.043	0.000	0.000	0.000	0.000
129	C	132	GLN	0	0.053	0.020	28.419	0.180	0.180	0.000	0.000	0.000	0.000
130	C	133	PRO	0	0.048	0.024	31.391	-0.221	-0.221	0.000	0.000	0.000	0.000
131	C	134	GLU	-1	-0.886	-0.952	33.133	-9.063	-9.063	0.000	0.000	0.000	0.000
132	C	135	ALA	0	0.007	0.002	28.847	-0.127	-0.127	0.000	0.000	0.000	0.000
133	C	136	GLU	-1	-0.826	-0.883	27.813	-10.815	-10.815	0.000	0.000	0.000	0.000
134	C	137	LYS	1	0.936	0.972	28.893	9.033	9.033	0.000	0.000	0.000	0.000
135	C	138	PHE	0	0.023	0.029	28.014	-0.021	-0.021	0.000	0.000	0.000	0.000
136	C	139	PHE	0	0.041	0.016	24.991	-0.135	-0.135	0.000	0.000	0.000	0.000
137	C	140	THR	0	-0.040	-0.040	26.348	-0.269	-0.269	0.000	0.000	0.000	0.000
138	C	141	SER	0	-0.106	-0.068	28.010	0.098	0.098	0.000	0.000	0.000	0.000
139	C	142	LEU	0	-0.066	-0.019	25.511	0.064	0.064	0.000	0.000	0.000	0.000
140	C	143	ASP	-1	-0.838	-0.937	22.319	-13.814	-13.814	0.000	0.000	0.000	0.000
141	C	144	ALA	0	0.010	-0.002	24.132	-0.320	-0.320	0.000	0.000	0.000	0.000
142	C	145	GLY	0	-0.034	0.003	23.268	0.093	0.093	0.000	0.000	0.000	0.000
143	C	146	LEU	0	-0.071	-0.023	17.556	-0.748	-0.748	0.000	0.000	0.000	0.000
144	C	147	VAL	0	-0.003	0.000	20.098	-0.633	-0.633	0.000	0.000	0.000	0.000
145	C	148	HIS	0	-0.056	-0.026	19.957	0.643	0.643	0.000	0.000	0.000	0.000
146	C	149	VAL	0	0.000	-0.002	22.526	-0.323	-0.323	0.000	0.000	0.000	0.000
147	C	150	ALA	0	-0.029	-0.012	22.802	0.008	0.008	0.000	0.000	0.000	0.000
148	C	151	ALA	0	0.000	-0.006	24.912	0.119	0.119	0.000	0.000	0.000	0.000
149	C	152	ASP	-1	-0.791	-0.903	25.879	-11.382	-11.382	0.000	0.000	0.000	0.000
150	C	153	VAL	0	0.053	0.033	20.657	-0.524	-0.524	0.000	0.000	0.000	0.000
151	C	154	ALA	0	-0.010	-0.002	21.114	-0.755	-0.755	0.000	0.000	0.000	0.000
152	C	155	GLY	0	0.005	-0.007	21.608	-0.492	-0.492	0.000	0.000	0.000	0.000
153	C	156	ALA	0	0.019	0.002	19.866	-0.436	-0.436	0.000	0.000	0.000	0.000
154	C	157	ILE	0	-0.012	-0.002	16.185	-1.014	-1.014	0.000	0.000	0.000	0.000
155	C	158	ALA	0	-0.051	-0.022	17.010	-0.911	-0.911	0.000	0.000	0.000	0.000
156	C	159	ALA	0	0.054	0.027	18.414	-0.576	-0.576	0.000	0.000	0.000	0.000
157	C	160	VAL	0	0.016	-0.003	12.728	-0.755	-0.755	0.000	0.000	0.000	0.000
158	C	161	LYS	1	0.846	0.918	13.971	14.831	14.831	0.000	0.000	0.000	0.000
159	C	162	GLN	0	-0.023	-0.013	14.878	-0.574	-0.574	0.000	0.000	0.000	0.000
160	C	163	LEU	0	-0.050	-0.007	14.610	0.361	0.361	0.000	0.000	0.000	0.000
161	C	164	LEU	0	-0.003	-0.009	8.641	-1.081	-1.081	0.000	0.000	0.000	0.000
162	C	165	ALA	0	-0.038	-0.003	11.008	-1.326	-1.326	0.000	0.000	0.000	0.000
163	C	166	LYS	1	0.856	0.935	12.695	16.891	16.891	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:4:ARG)