FMO DATABASE

FMODB ID: 9GZN2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1404998.943267
FMO2-HF: Nuclear repulsion	1347584.912323
FMO2-HF: Total energy	-57414.030943
FMO2-MP2: Total energy	-57581.445938

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.
-56.799	-53.011	0.092	-1.806	-2.074	-0.004

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 : 0.982 / q_NPA : 0.986

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	0.022	0.024	3.042	-8.485	-5.008	0.094	-1.789	-1.783	-0.004
4	C	7	ILE	0	0.006	0.013	4.157	2.124	2.334	-0.001	-0.015	-0.194	0.000
5	C	8	ILE	0	-0.008	-0.013	7.020	0.688	0.688	0.000	0.000	0.000	0.000
6	C	9	GLY	0	0.059	0.035	10.780	0.384	0.384	0.000	0.000	0.000	0.000
7	C	10	VAL	0	0.015	0.010	13.293	0.810	0.810	0.000	0.000	0.000	0.000
8	C	11	MET	0	-0.023	-0.001	16.745	0.109	0.109	0.000	0.000	0.000	0.000
9	C	12	GLY	0	0.047	0.000	19.913	0.211	0.211	0.000	0.000	0.000	0.000
10	C	13	PRO	0	-0.005	0.016	23.490	-0.145	-0.145	0.000	0.000	0.000	0.000
11	C	14	GLY	0	0.036	0.021	26.062	-0.268	-0.268	0.000	0.000	0.000	0.000
12	C	15	LYS	1	0.952	0.967	27.776	9.694	9.694	0.000	0.000	0.000	0.000
13	C	16	ALA	0	-0.025	-0.016	30.325	0.119	0.119	0.000	0.000	0.000	0.000
14	C	17	ASP	-1	-0.918	-0.946	30.757	-9.276	-9.276	0.000	0.000	0.000	0.000
15	C	18	THR	0	-0.070	-0.034	27.261	-0.341	-0.341	0.000	0.000	0.000	0.000
16	C	19	ALA	0	0.022	0.014	30.195	0.231	0.231	0.000	0.000	0.000	0.000
17	C	20	GLU	-1	-0.852	-0.948	30.551	-9.527	-9.527	0.000	0.000	0.000	0.000
18	C	21	ASN	0	0.002	-0.019	30.583	-0.353	-0.353	0.000	0.000	0.000	0.000
19	C	22	GLN	0	0.011	0.010	27.284	-0.208	-0.208	0.000	0.000	0.000	0.000
20	C	23	LEU	0	0.016	0.017	25.837	-0.614	-0.614	0.000	0.000	0.000	0.000
21	C	24	VAL	0	-0.028	0.002	25.816	-0.335	-0.335	0.000	0.000	0.000	0.000
22	C	25	MET	0	0.009	0.000	24.791	-0.404	-0.404	0.000	0.000	0.000	0.000
23	C	26	ALA	0	-0.010	0.002	21.873	-0.543	-0.543	0.000	0.000	0.000	0.000
24	C	27	ASN	0	-0.008	0.000	20.838	-0.717	-0.717	0.000	0.000	0.000	0.000
25	C	28	GLU	-1	-0.859	-0.942	21.281	-11.790	-11.790	0.000	0.000	0.000	0.000
26	C	29	LEU	0	0.012	-0.001	17.672	-0.498	-0.498	0.000	0.000	0.000	0.000
27	C	30	GLY	0	0.010	-0.003	16.494	-0.948	-0.948	0.000	0.000	0.000	0.000
28	C	31	LYS	1	0.804	0.922	16.369	11.243	11.243	0.000	0.000	0.000	0.000
29	C	32	GLN	0	0.011	0.009	17.337	-0.954	-0.954	0.000	0.000	0.000	0.000
30	C	33	ILE	0	-0.004	0.005	11.821	-0.756	-0.756	0.000	0.000	0.000	0.000
31	C	34	ALA	0	0.020	0.020	12.651	-1.253	-1.253	0.000	0.000	0.000	0.000
32	C	35	THR	0	-0.037	-0.022	13.314	-0.402	-0.402	0.000	0.000	0.000	0.000
33	C	36	HIS	0	-0.041	-0.011	13.150	0.719	0.719	0.000	0.000	0.000	0.000
34	C	37	GLY	0	-0.009	0.001	9.948	-1.106	-1.106	0.000	0.000	0.000	0.000
35	C	38	TRP	0	-0.080	-0.049	7.952	-2.773	-2.773	0.000	0.000	0.000	0.000
36	C	39	ILE	0	-0.042	-0.028	4.627	1.176	1.277	-0.001	-0.002	-0.097	0.000
37	C	40	LEU	0	0.016	0.038	8.319	-0.258	-0.258	0.000	0.000	0.000	0.000
38	C	41	LEU	0	-0.053	-0.017	9.301	-0.133	-0.133	0.000	0.000	0.000	0.000
39	C	42	THR	0	-0.005	-0.028	12.166	1.065	1.065	0.000	0.000	0.000	0.000
40	C	43	GLY	0	0.035	0.025	15.800	-0.398	-0.398	0.000	0.000	0.000	0.000
41	C	44	GLY	0	0.022	0.011	18.615	0.273	0.273	0.000	0.000	0.000	0.000
42	C	45	ARG	1	0.749	0.849	20.093	11.344	11.344	0.000	0.000	0.000	0.000
43	C	46	SER	0	0.028	0.010	22.867	0.642	0.642	0.000	0.000	0.000	0.000
44	C	47	LEU	0	0.023	-0.009	24.082	-0.287	-0.287	0.000	0.000	0.000	0.000
45	C	48	GLY	0	0.010	-0.002	25.711	0.502	0.502	0.000	0.000	0.000	0.000
46	C	49	VAL	0	0.004	0.025	21.598	-0.320	-0.320	0.000	0.000	0.000	0.000
47	C	50	MET	0	-0.011	0.007	19.997	-0.516	-0.516	0.000	0.000	0.000	0.000
48	C	51	HIS	0	0.037	0.021	19.985	-0.212	-0.212	0.000	0.000	0.000	0.000
49	C	52	GLU	-1	-0.749	-0.869	22.021	-11.519	-11.519	0.000	0.000	0.000	0.000
50	C	53	ALA	0	-0.007	0.021	17.871	-0.144	-0.144	0.000	0.000	0.000	0.000
51	C	54	MET	0	0.001	-0.005	15.272	-0.418	-0.418	0.000	0.000	0.000	0.000
52	C	55	LYS	1	0.801	0.899	18.057	11.271	11.271	0.000	0.000	0.000	0.000
53	C	56	GLY	0	0.053	0.022	20.115	0.099	0.099	0.000	0.000	0.000	0.000
54	C	57	ALA	0	-0.030	-0.024	14.793	-0.097	-0.097	0.000	0.000	0.000	0.000
55	C	58	LYS	1	0.838	0.906	15.371	16.911	16.911	0.000	0.000	0.000	0.000
56	C	59	GLU	-1	-0.884	-0.916	18.109	-11.709	-11.709	0.000	0.000	0.000	0.000
57	C	60	ALA	0	-0.036	-0.015	17.731	0.351	0.351	0.000	0.000	0.000	0.000
58	C	61	GLY	0	-0.035	-0.013	16.649	-0.401	-0.401	0.000	0.000	0.000	0.000
59	C	62	GLY	0	-0.022	-0.020	12.896	-0.914	-0.914	0.000	0.000	0.000	0.000
60	C	63	THR	0	-0.069	-0.047	9.328	-0.202	-0.202	0.000	0.000	0.000	0.000
61	C	64	THR	0	-0.007	-0.026	10.669	-1.664	-1.664	0.000	0.000	0.000	0.000
62	C	65	ILE	0	-0.011	-0.014	7.689	-0.549	-0.549	0.000	0.000	0.000	0.000
63	C	66	GLY	0	0.041	0.004	12.378	0.436	0.436	0.000	0.000	0.000	0.000
64	C	67	VAL	0	-0.051	-0.028	13.800	-0.120	-0.120	0.000	0.000	0.000	0.000
65	C	68	LEU	0	0.052	0.027	16.340	0.842	0.842	0.000	0.000	0.000	0.000
66	C	69	PRO	0	-0.043	0.009	19.685	-0.318	-0.318	0.000	0.000	0.000	0.000
67	C	70	GLY	0	0.047	-0.011	22.434	0.028	0.028	0.000	0.000	0.000	0.000
68	C	71	PRO	0	-0.029	-0.012	24.992	-0.095	-0.095	0.000	0.000	0.000	0.000
69	C	72	ASP	-1	-0.801	-0.871	27.722	-10.454	-10.454	0.000	0.000	0.000	0.000
70	C	73	THR	0	-0.069	-0.043	29.628	0.106	0.106	0.000	0.000	0.000	0.000
71	C	74	SER	0	-0.022	-0.007	28.436	-0.166	-0.166	0.000	0.000	0.000	0.000
72	C	75	GLU	-1	-0.840	-0.901	23.710	-12.500	-12.500	0.000	0.000	0.000	0.000
73	C	76	ILE	0	-0.011	-0.004	20.652	0.266	0.266	0.000	0.000	0.000	0.000
74	C	77	SER	0	0.061	-0.012	21.890	0.295	0.295	0.000	0.000	0.000	0.000
75	C	78	ASP	-1	-0.945	-0.946	21.217	-12.376	-12.376	0.000	0.000	0.000	0.000
76	C	79	ALA	0	-0.044	-0.027	19.660	-0.475	-0.475	0.000	0.000	0.000	0.000
77	C	80	VAL	0	-0.006	0.002	16.098	-0.839	-0.839	0.000	0.000	0.000	0.000
78	C	81	ASP	-1	-0.800	-0.865	13.126	-18.351	-18.351	0.000	0.000	0.000	0.000
79	C	82	ILE	0	-0.032	-0.034	9.639	-0.125	-0.125	0.000	0.000	0.000	0.000
80	C	83	PRO	0	0.025	0.017	13.730	-0.427	-0.427	0.000	0.000	0.000	0.000
81	C	84	ILE	0	-0.031	-0.017	11.402	-0.589	-0.589	0.000	0.000	0.000	0.000
82	C	85	VAL	0	0.004	0.009	15.231	0.495	0.495	0.000	0.000	0.000	0.000
83	C	86	THR	0	-0.058	-0.063	17.668	-0.527	-0.527	0.000	0.000	0.000	0.000
84	C	87	GLY	0	0.021	0.008	19.349	0.190	0.190	0.000	0.000	0.000	0.000
85	C	88	LEU	0	-0.079	-0.028	20.625	0.537	0.537	0.000	0.000	0.000	0.000
86	C	89	GLY	0	0.045	0.020	23.943	0.537	0.537	0.000	0.000	0.000	0.000
87	C	90	SER	0	-0.026	-0.003	25.094	-0.288	-0.288	0.000	0.000	0.000	0.000
88	C	91	ALA	0	0.003	-0.010	24.279	0.258	0.258	0.000	0.000	0.000	0.000
89	C	92	ARG	1	0.761	0.850	21.097	13.399	13.399	0.000	0.000	0.000	0.000
90	C	93	ASP	-1	-0.716	-0.823	17.254	-15.792	-15.792	0.000	0.000	0.000	0.000
91	C	94	ASN	0	-0.022	-0.032	17.119	0.365	0.365	0.000	0.000	0.000	0.000
92	C	95	ILE	0	0.041	0.024	11.778	-0.916	-0.916	0.000	0.000	0.000	0.000
93	C	96	ASN	0	0.057	0.034	12.138	-2.835	-2.835	0.000	0.000	0.000	0.000
94	C	97	ALA	0	0.058	0.049	12.512	-1.389	-1.389	0.000	0.000	0.000	0.000
95	C	98	LEU	0	0.037	0.006	11.689	-0.814	-0.814	0.000	0.000	0.000	0.000
96	C	99	SER	0	-0.058	-0.035	8.153	-2.427	-2.427	0.000	0.000	0.000	0.000
97	C	100	SER	0	-0.060	-0.016	7.262	-3.992	-3.992	0.000	0.000	0.000	0.000
98	C	101	ASN	0	-0.020	-0.008	5.285	-0.688	-0.688	0.000	0.000	0.000	0.000
99	C	102	VAL	0	0.001	-0.005	9.106	1.671	1.671	0.000	0.000	0.000	0.000
100	C	103	LEU	0	0.010	0.017	12.652	-0.534	-0.534	0.000	0.000	0.000	0.000
101	C	104	VAL	0	0.006	0.004	15.386	0.661	0.661	0.000	0.000	0.000	0.000
102	C	105	ALA	0	-0.016	-0.002	18.003	-0.053	-0.053	0.000	0.000	0.000	0.000
103	C	106	VAL	0	0.032	0.008	20.840	0.255	0.255	0.000	0.000	0.000	0.000
104	C	107	GLY	0	0.040	0.027	23.433	0.165	0.165	0.000	0.000	0.000	0.000
105	C	108	MET	0	-0.064	-0.048	25.261	-0.377	-0.377	0.000	0.000	0.000	0.000
106	C	109	GLY	0	0.073	0.038	27.785	0.365	0.365	0.000	0.000	0.000	0.000
107	C	110	PRO	0	0.028	0.005	27.963	-0.367	-0.367	0.000	0.000	0.000	0.000
108	C	111	GLY	0	0.028	0.015	25.811	-0.234	-0.234	0.000	0.000	0.000	0.000
109	C	112	THR	0	0.027	0.009	22.888	-0.292	-0.292	0.000	0.000	0.000	0.000
110	C	113	ALA	0	0.057	0.017	23.492	-0.452	-0.452	0.000	0.000	0.000	0.000
111	C	114	ALA	0	-0.045	-0.013	24.735	-0.248	-0.248	0.000	0.000	0.000	0.000
112	C	115	GLU	-1	-0.844	-0.930	19.510	-14.726	-14.726	0.000	0.000	0.000	0.000
113	C	116	VAL	0	0.056	0.029	19.809	-0.812	-0.812	0.000	0.000	0.000	0.000
114	C	117	ALA	0	-0.003	0.009	21.050	-0.349	-0.349	0.000	0.000	0.000	0.000
115	C	118	LEU	0	-0.053	-0.036	19.291	-0.073	-0.073	0.000	0.000	0.000	0.000
116	C	119	ALA	0	0.010	0.013	16.794	-0.674	-0.674	0.000	0.000	0.000	0.000
117	C	120	LEU	0	0.038	0.027	17.366	-0.533	-0.533	0.000	0.000	0.000	0.000
118	C	121	LYS	1	0.910	0.962	20.072	13.276	13.276	0.000	0.000	0.000	0.000
119	C	122	ALA	0	-0.082	-0.036	15.000	0.101	0.101	0.000	0.000	0.000	0.000
120	C	123	LYS	1	0.904	0.948	15.415	13.560	13.560	0.000	0.000	0.000	0.000
121	C	124	LYS	1	0.807	0.897	9.874	26.117	26.117	0.000	0.000	0.000	0.000
122	C	125	PRO	0	0.004	-0.001	14.179	1.012	1.012	0.000	0.000	0.000	0.000
123	C	126	VAL	0	-0.034	-0.021	16.241	-0.816	-0.816	0.000	0.000	0.000	0.000
124	C	127	VAL	0	0.001	-0.004	17.687	0.602	0.602	0.000	0.000	0.000	0.000
125	C	128	LEU	0	-0.046	-0.022	20.118	-0.152	-0.152	0.000	0.000	0.000	0.000
126	C	129	LEU	0	0.062	0.034	22.449	0.217	0.217	0.000	0.000	0.000	0.000
127	C	130	GLY	0	0.047	0.017	24.527	-0.017	-0.017	0.000	0.000	0.000	0.000
128	C	131	THR	0	-0.078	-0.037	25.874	0.029	0.029	0.000	0.000	0.000	0.000
129	C	132	GLN	0	0.028	0.014	28.595	0.045	0.045	0.000	0.000	0.000	0.000
130	C	133	PRO	0	0.074	0.011	31.457	-0.231	-0.231	0.000	0.000	0.000	0.000
131	C	134	GLU	-1	-0.912	-0.941	33.210	-9.004	-9.004	0.000	0.000	0.000	0.000
132	C	135	ALA	0	0.009	0.003	28.873	-0.136	-0.136	0.000	0.000	0.000	0.000
133	C	136	GLU	-1	-0.830	-0.909	28.149	-10.665	-10.665	0.000	0.000	0.000	0.000
134	C	137	LYS	1	0.936	0.949	29.224	9.008	9.008	0.000	0.000	0.000	0.000
135	C	138	PHE	0	0.011	0.028	28.725	0.029	0.029	0.000	0.000	0.000	0.000
136	C	139	PHE	0	0.041	0.012	25.387	-0.143	-0.143	0.000	0.000	0.000	0.000
137	C	140	THR	0	-0.035	-0.029	26.561	-0.307	-0.307	0.000	0.000	0.000	0.000
138	C	141	SER	0	-0.099	-0.067	28.193	0.081	0.081	0.000	0.000	0.000	0.000
139	C	142	LEU	0	-0.076	-0.020	26.172	0.044	0.044	0.000	0.000	0.000	0.000
140	C	143	ASP	-1	-0.855	-0.944	22.551	-13.575	-13.575	0.000	0.000	0.000	0.000
141	C	144	ALA	0	0.022	0.005	24.368	-0.303	-0.303	0.000	0.000	0.000	0.000
142	C	145	GLY	0	-0.044	-0.005	23.550	-0.048	-0.048	0.000	0.000	0.000	0.000
143	C	146	LEU	0	-0.077	-0.032	17.880	-0.721	-0.721	0.000	0.000	0.000	0.000
144	C	147	VAL	0	-0.015	-0.003	20.232	-0.649	-0.649	0.000	0.000	0.000	0.000
145	C	148	HIS	0	-0.026	-0.007	19.902	0.643	0.643	0.000	0.000	0.000	0.000
146	C	149	VAL	0	0.027	0.017	22.983	-0.277	-0.277	0.000	0.000	0.000	0.000
147	C	150	ALA	0	-0.051	-0.009	22.804	0.116	0.116	0.000	0.000	0.000	0.000
148	C	151	ALA	0	0.014	-0.002	24.928	0.179	0.179	0.000	0.000	0.000	0.000
149	C	152	ASP	-1	-0.810	-0.925	26.002	-11.136	-11.136	0.000	0.000	0.000	0.000
150	C	153	VAL	0	0.051	0.028	21.055	-0.494	-0.494	0.000	0.000	0.000	0.000
151	C	154	ALA	0	0.007	0.013	21.614	-0.733	-0.733	0.000	0.000	0.000	0.000
152	C	155	GLY	0	0.005	-0.005	22.042	-0.489	-0.489	0.000	0.000	0.000	0.000
153	C	156	ALA	0	0.006	-0.003	20.168	-0.324	-0.324	0.000	0.000	0.000	0.000
154	C	157	ILE	0	-0.009	-0.010	16.544	-0.966	-0.966	0.000	0.000	0.000	0.000
155	C	158	ALA	0	-0.058	-0.021	17.355	-0.831	-0.831	0.000	0.000	0.000	0.000
156	C	159	ALA	0	0.045	0.015	18.634	-0.614	-0.614	0.000	0.000	0.000	0.000
157	C	160	VAL	0	0.004	0.000	13.066	-0.746	-0.746	0.000	0.000	0.000	0.000
158	C	161	LYS	1	0.877	0.931	14.049	14.606	14.606	0.000	0.000	0.000	0.000
159	C	162	GLN	0	-0.045	-0.023	14.560	-0.664	-0.664	0.000	0.000	0.000	0.000
160	C	163	LEU	0	-0.034	-0.005	14.649	0.361	0.361	0.000	0.000	0.000	0.000
161	C	164	LEU	0	-0.011	0.000	8.739	-1.227	-1.227	0.000	0.000	0.000	0.000
162	C	165	ALA	0	-0.040	-0.008	10.936	-1.280	-1.280	0.000	0.000	0.000	0.000
163	C	166	LYS	1	0.878	0.951	12.957	16.550	16.550	0.000	0.000	0.000	0.000

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