FMO DATABASE

FMODB ID: LJYM9

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	OptH
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	-1405303.677089
FMO2-HF: Nuclear repulsion	1347890.452007
FMO2-HF: Total energy	-57413.225082
FMO2-MP2: Total energy	-57580.703572

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.
-53.211	-50.494	0.043	-1.262	-1.498	-0.005

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 : 0.959 / q_NPA : 0.960

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	0.039	0.030	3.193	-7.752	-5.141	0.044	-1.259	-1.396	-0.005
4	C	7	ILE	0	-0.001	0.019	4.807	2.082	2.082	0.000	0.000	0.000	0.000
5	C	8	ILE	0	-0.017	-0.018	7.139	0.691	0.691	0.000	0.000	0.000	0.000
6	C	9	GLY	0	0.069	0.032	10.920	0.349	0.349	0.000	0.000	0.000	0.000
7	C	10	VAL	0	0.003	0.008	13.398	0.800	0.800	0.000	0.000	0.000	0.000
8	C	11	MET	0	-0.023	0.001	16.829	-0.018	-0.018	0.000	0.000	0.000	0.000
9	C	12	GLY	0	0.037	-0.002	19.994	0.215	0.215	0.000	0.000	0.000	0.000
10	C	13	PRO	0	0.003	0.022	23.558	-0.146	-0.146	0.000	0.000	0.000	0.000
11	C	14	GLY	0	0.021	0.010	26.079	-0.253	-0.253	0.000	0.000	0.000	0.000
12	C	15	LYS	1	0.958	0.956	27.810	9.467	9.467	0.000	0.000	0.000	0.000
13	C	16	ALA	0	-0.035	-0.024	30.296	0.115	0.115	0.000	0.000	0.000	0.000
14	C	17	ASP	-1	-0.910	-0.939	30.875	-9.114	-9.114	0.000	0.000	0.000	0.000
15	C	18	THR	0	-0.065	-0.017	27.512	-0.325	-0.325	0.000	0.000	0.000	0.000
16	C	19	ALA	0	0.011	0.005	30.234	0.228	0.228	0.000	0.000	0.000	0.000
17	C	20	GLU	-1	-0.837	-0.937	30.597	-9.424	-9.424	0.000	0.000	0.000	0.000
18	C	21	ASN	0	-0.021	-0.029	30.621	-0.404	-0.404	0.000	0.000	0.000	0.000
19	C	22	GLN	0	0.027	0.016	27.420	-0.209	-0.209	0.000	0.000	0.000	0.000
20	C	23	LEU	0	0.029	0.019	25.898	-0.593	-0.593	0.000	0.000	0.000	0.000
21	C	24	VAL	0	-0.027	0.008	25.832	-0.320	-0.320	0.000	0.000	0.000	0.000
22	C	25	MET	0	0.000	-0.007	24.944	-0.408	-0.408	0.000	0.000	0.000	0.000
23	C	26	ALA	0	-0.002	0.006	21.937	-0.524	-0.524	0.000	0.000	0.000	0.000
24	C	27	ASN	0	-0.031	-0.009	20.871	-0.511	-0.511	0.000	0.000	0.000	0.000
25	C	28	GLU	-1	-0.891	-0.959	21.281	-11.593	-11.593	0.000	0.000	0.000	0.000
26	C	29	LEU	0	0.022	0.003	17.729	-0.454	-0.454	0.000	0.000	0.000	0.000
27	C	30	GLY	0	0.017	0.000	16.517	-0.915	-0.915	0.000	0.000	0.000	0.000
28	C	31	LYS	1	0.940	0.991	16.365	10.992	10.992	0.000	0.000	0.000	0.000
29	C	32	GLN	0	0.012	-0.002	17.345	-0.827	-0.827	0.000	0.000	0.000	0.000
30	C	33	ILE	0	0.005	0.020	11.870	-0.676	-0.676	0.000	0.000	0.000	0.000
31	C	34	ALA	0	0.016	0.016	12.707	-1.167	-1.167	0.000	0.000	0.000	0.000
32	C	35	THR	0	-0.039	-0.002	13.298	-0.346	-0.346	0.000	0.000	0.000	0.000
33	C	36	HIS	0	-0.115	-0.075	13.156	0.707	0.707	0.000	0.000	0.000	0.000
34	C	37	GLY	0	-0.013	-0.002	10.090	-0.969	-0.969	0.000	0.000	0.000	0.000
35	C	38	TRP	0	-0.068	-0.041	8.031	-2.501	-2.501	0.000	0.000	0.000	0.000
36	C	39	ILE	0	-0.031	-0.028	4.481	1.099	1.205	-0.001	-0.003	-0.102	0.000
37	C	40	LEU	0	0.023	0.046	8.270	-0.234	-0.234	0.000	0.000	0.000	0.000
38	C	41	LEU	0	-0.056	-0.023	9.925	-0.153	-0.153	0.000	0.000	0.000	0.000
39	C	42	THR	0	-0.020	-0.039	12.133	1.083	1.083	0.000	0.000	0.000	0.000
40	C	43	GLY	0	0.042	0.023	15.873	-0.413	-0.413	0.000	0.000	0.000	0.000
41	C	44	GLY	0	0.030	0.012	18.729	0.271	0.271	0.000	0.000	0.000	0.000
42	C	45	ARG	1	0.745	0.854	20.119	11.347	11.347	0.000	0.000	0.000	0.000
43	C	46	SER	0	0.029	0.006	22.939	0.646	0.646	0.000	0.000	0.000	0.000
44	C	47	LEU	0	0.010	-0.011	24.012	-0.280	-0.280	0.000	0.000	0.000	0.000
45	C	48	GLY	0	0.027	0.002	25.633	0.497	0.497	0.000	0.000	0.000	0.000
46	C	49	VAL	0	0.006	0.031	21.618	-0.311	-0.311	0.000	0.000	0.000	0.000
47	C	50	MET	0	-0.008	0.008	19.897	-0.480	-0.480	0.000	0.000	0.000	0.000
48	C	51	HIS	0	0.019	0.009	19.934	-0.247	-0.247	0.000	0.000	0.000	0.000
49	C	52	GLU	-1	-0.820	-0.921	21.930	-11.257	-11.257	0.000	0.000	0.000	0.000
50	C	53	ALA	0	0.013	0.021	17.877	-0.137	-0.137	0.000	0.000	0.000	0.000
51	C	54	MET	0	-0.004	-0.017	14.958	-0.297	-0.297	0.000	0.000	0.000	0.000
52	C	55	LYS	1	0.859	0.948	17.965	11.159	11.159	0.000	0.000	0.000	0.000
53	C	56	GLY	0	0.076	0.036	20.079	0.110	0.110	0.000	0.000	0.000	0.000
54	C	57	ALA	0	-0.047	-0.029	14.697	-0.083	-0.083	0.000	0.000	0.000	0.000
55	C	58	LYS	1	0.833	0.921	15.116	16.593	16.593	0.000	0.000	0.000	0.000
56	C	59	GLU	-1	-0.957	-0.958	17.955	-11.565	-11.565	0.000	0.000	0.000	0.000
57	C	60	ALA	0	-0.056	-0.024	17.686	0.335	0.335	0.000	0.000	0.000	0.000
58	C	61	GLY	0	-0.031	-0.012	16.634	-0.366	-0.366	0.000	0.000	0.000	0.000
59	C	62	GLY	0	-0.022	-0.018	12.882	-0.866	-0.866	0.000	0.000	0.000	0.000
60	C	63	THR	0	-0.086	-0.057	9.225	0.067	0.067	0.000	0.000	0.000	0.000
61	C	64	THR	0	-0.003	-0.013	10.525	-1.682	-1.682	0.000	0.000	0.000	0.000
62	C	65	ILE	0	-0.008	-0.011	7.703	-0.589	-0.589	0.000	0.000	0.000	0.000
63	C	66	GLY	0	0.042	0.002	12.338	0.470	0.470	0.000	0.000	0.000	0.000
64	C	67	VAL	0	-0.050	-0.026	14.014	-0.173	-0.173	0.000	0.000	0.000	0.000
65	C	68	LEU	0	0.036	0.017	16.377	0.832	0.832	0.000	0.000	0.000	0.000
66	C	69	PRO	0	-0.032	0.020	19.687	-0.384	-0.384	0.000	0.000	0.000	0.000
67	C	70	GLY	0	0.053	-0.016	22.449	0.016	0.016	0.000	0.000	0.000	0.000
68	C	71	PRO	0	-0.043	-0.018	24.882	-0.094	-0.094	0.000	0.000	0.000	0.000
69	C	72	ASP	-1	-0.789	-0.869	27.375	-10.483	-10.483	0.000	0.000	0.000	0.000
70	C	73	THR	0	-0.066	-0.040	29.320	0.153	0.153	0.000	0.000	0.000	0.000
71	C	74	SER	0	-0.017	-0.007	28.266	-0.170	-0.170	0.000	0.000	0.000	0.000
72	C	75	GLU	-1	-0.842	-0.898	23.454	-12.501	-12.501	0.000	0.000	0.000	0.000
73	C	76	ILE	0	-0.021	-0.017	20.510	0.302	0.302	0.000	0.000	0.000	0.000
74	C	77	SER	0	0.042	-0.013	21.558	0.261	0.261	0.000	0.000	0.000	0.000
75	C	78	ASP	-1	-0.922	-0.940	20.992	-12.318	-12.318	0.000	0.000	0.000	0.000
76	C	79	ALA	0	-0.045	-0.031	19.475	-0.470	-0.470	0.000	0.000	0.000	0.000
77	C	80	VAL	0	-0.014	0.003	16.007	-0.801	-0.801	0.000	0.000	0.000	0.000
78	C	81	ASP	-1	-0.824	-0.897	13.180	-17.648	-17.648	0.000	0.000	0.000	0.000
79	C	82	ILE	0	-0.027	-0.026	9.459	-0.212	-0.212	0.000	0.000	0.000	0.000
80	C	83	PRO	0	0.020	0.004	13.519	-0.398	-0.398	0.000	0.000	0.000	0.000
81	C	84	ILE	0	-0.033	-0.010	11.356	-0.609	-0.609	0.000	0.000	0.000	0.000
82	C	85	VAL	0	-0.004	0.004	15.133	0.528	0.528	0.000	0.000	0.000	0.000
83	C	86	THR	0	-0.032	-0.028	18.044	-0.561	-0.561	0.000	0.000	0.000	0.000
84	C	87	GLY	0	0.032	0.009	19.339	0.176	0.176	0.000	0.000	0.000	0.000
85	C	88	LEU	0	-0.084	-0.027	20.440	0.506	0.506	0.000	0.000	0.000	0.000
86	C	89	GLY	0	0.046	0.019	24.010	0.533	0.533	0.000	0.000	0.000	0.000
87	C	90	SER	0	-0.024	-0.004	25.226	-0.275	-0.275	0.000	0.000	0.000	0.000
88	C	91	ALA	0	-0.003	-0.012	24.254	0.270	0.270	0.000	0.000	0.000	0.000
89	C	92	ARG	1	0.805	0.893	21.107	13.461	13.461	0.000	0.000	0.000	0.000
90	C	93	ASP	-1	-0.736	-0.859	17.409	-15.466	-15.466	0.000	0.000	0.000	0.000
91	C	94	ASN	0	-0.048	-0.040	17.389	0.330	0.330	0.000	0.000	0.000	0.000
92	C	95	ILE	0	0.044	0.029	11.748	-0.806	-0.806	0.000	0.000	0.000	0.000
93	C	96	ASN	0	0.026	0.024	12.420	-2.695	-2.695	0.000	0.000	0.000	0.000
94	C	97	ALA	0	0.073	0.028	12.867	-1.276	-1.276	0.000	0.000	0.000	0.000
95	C	98	LEU	0	0.009	-0.008	12.118	-0.750	-0.750	0.000	0.000	0.000	0.000
96	C	99	SER	0	-0.075	-0.054	8.444	-2.334	-2.334	0.000	0.000	0.000	0.000
97	C	100	SER	0	-0.060	0.000	7.648	-4.133	-4.133	0.000	0.000	0.000	0.000
98	C	101	ASN	0	-0.033	-0.025	5.623	-0.932	-0.932	0.000	0.000	0.000	0.000
99	C	102	VAL	0	0.018	0.007	9.382	1.518	1.518	0.000	0.000	0.000	0.000
100	C	103	LEU	0	0.013	0.023	12.868	-0.525	-0.525	0.000	0.000	0.000	0.000
101	C	104	VAL	0	0.008	0.004	15.588	0.658	0.658	0.000	0.000	0.000	0.000
102	C	105	ALA	0	-0.023	-0.006	18.182	-0.068	-0.068	0.000	0.000	0.000	0.000
103	C	106	VAL	0	0.029	0.009	20.934	0.252	0.252	0.000	0.000	0.000	0.000
104	C	107	GLY	0	0.046	0.029	23.557	0.155	0.155	0.000	0.000	0.000	0.000
105	C	108	MET	0	-0.061	-0.051	25.858	-0.389	-0.389	0.000	0.000	0.000	0.000
106	C	109	GLY	0	0.080	0.043	28.047	0.353	0.353	0.000	0.000	0.000	0.000
107	C	110	PRO	0	0.029	0.005	28.301	-0.375	-0.375	0.000	0.000	0.000	0.000
108	C	111	GLY	0	0.028	0.015	26.084	-0.229	-0.229	0.000	0.000	0.000	0.000
109	C	112	THR	0	0.042	0.021	23.158	-0.285	-0.285	0.000	0.000	0.000	0.000
110	C	113	ALA	0	0.052	0.017	23.859	-0.448	-0.448	0.000	0.000	0.000	0.000
111	C	114	ALA	0	-0.033	-0.011	25.020	-0.247	-0.247	0.000	0.000	0.000	0.000
112	C	115	GLU	-1	-0.879	-0.964	19.972	-14.481	-14.481	0.000	0.000	0.000	0.000
113	C	116	VAL	0	0.052	0.027	20.150	-0.803	-0.803	0.000	0.000	0.000	0.000
114	C	117	ALA	0	0.008	0.011	21.377	-0.343	-0.343	0.000	0.000	0.000	0.000
115	C	118	LEU	0	-0.060	-0.036	19.657	-0.086	-0.086	0.000	0.000	0.000	0.000
116	C	119	ALA	0	0.018	0.017	17.025	-0.658	-0.658	0.000	0.000	0.000	0.000
117	C	120	LEU	0	0.039	0.024	17.721	-0.534	-0.534	0.000	0.000	0.000	0.000
118	C	121	LYS	1	0.914	0.964	20.420	13.145	13.145	0.000	0.000	0.000	0.000
119	C	122	ALA	0	-0.085	-0.034	15.326	0.080	0.080	0.000	0.000	0.000	0.000
120	C	123	LYS	1	0.906	0.946	15.794	13.632	13.632	0.000	0.000	0.000	0.000
121	C	124	LYS	1	0.854	0.936	9.916	26.083	26.083	0.000	0.000	0.000	0.000
122	C	125	PRO	0	0.015	0.005	14.504	0.985	0.985	0.000	0.000	0.000	0.000
123	C	126	VAL	0	-0.037	-0.016	16.519	-0.814	-0.814	0.000	0.000	0.000	0.000
124	C	127	VAL	0	-0.003	-0.003	18.040	0.606	0.606	0.000	0.000	0.000	0.000
125	C	128	LEU	0	-0.045	-0.024	20.365	-0.137	-0.137	0.000	0.000	0.000	0.000
126	C	129	LEU	0	0.053	0.024	22.820	0.231	0.231	0.000	0.000	0.000	0.000
127	C	130	GLY	0	0.051	0.020	24.713	-0.023	-0.023	0.000	0.000	0.000	0.000
128	C	131	THR	0	-0.071	-0.027	25.891	0.114	0.114	0.000	0.000	0.000	0.000
129	C	132	GLN	0	0.075	0.038	28.772	-0.011	-0.011	0.000	0.000	0.000	0.000
130	C	133	PRO	0	0.067	0.015	31.666	-0.238	-0.238	0.000	0.000	0.000	0.000
131	C	134	GLU	-1	-0.921	-0.950	33.459	-8.867	-8.867	0.000	0.000	0.000	0.000
132	C	135	ALA	0	0.011	0.007	29.060	-0.135	-0.135	0.000	0.000	0.000	0.000
133	C	136	GLU	-1	-0.903	-0.952	28.585	-10.402	-10.402	0.000	0.000	0.000	0.000
134	C	137	LYS	1	0.940	0.941	29.494	9.002	9.002	0.000	0.000	0.000	0.000
135	C	138	PHE	0	0.015	0.033	28.990	0.026	0.026	0.000	0.000	0.000	0.000
136	C	139	PHE	0	0.040	0.033	25.631	-0.148	-0.148	0.000	0.000	0.000	0.000
137	C	140	THR	0	-0.029	-0.015	26.869	-0.318	-0.318	0.000	0.000	0.000	0.000
138	C	141	SER	0	-0.115	-0.100	28.489	0.065	0.065	0.000	0.000	0.000	0.000
139	C	142	LEU	0	-0.062	-0.018	26.484	0.045	0.045	0.000	0.000	0.000	0.000
140	C	143	ASP	-1	-0.865	-0.948	22.915	-13.408	-13.408	0.000	0.000	0.000	0.000
141	C	144	ALA	0	0.013	0.001	24.667	-0.299	-0.299	0.000	0.000	0.000	0.000
142	C	145	GLY	0	-0.047	-0.004	23.826	-0.049	-0.049	0.000	0.000	0.000	0.000
143	C	146	LEU	0	-0.073	-0.028	18.093	-0.680	-0.680	0.000	0.000	0.000	0.000
144	C	147	VAL	0	-0.018	0.000	20.549	-0.639	-0.639	0.000	0.000	0.000	0.000
145	C	148	HIS	0	-0.011	-0.002	19.689	0.735	0.735	0.000	0.000	0.000	0.000
146	C	149	VAL	0	0.028	0.016	23.250	-0.286	-0.286	0.000	0.000	0.000	0.000
147	C	150	ALA	0	-0.046	-0.011	23.111	0.106	0.106	0.000	0.000	0.000	0.000
148	C	151	ALA	0	0.016	0.003	25.171	0.161	0.161	0.000	0.000	0.000	0.000
149	C	152	ASP	-1	-0.837	-0.931	26.258	-10.730	-10.730	0.000	0.000	0.000	0.000
150	C	153	VAL	0	0.038	0.016	21.145	-0.462	-0.462	0.000	0.000	0.000	0.000
151	C	154	ALA	0	0.015	0.012	21.794	-0.656	-0.656	0.000	0.000	0.000	0.000
152	C	155	GLY	0	0.027	0.006	22.259	-0.471	-0.471	0.000	0.000	0.000	0.000
153	C	156	ALA	0	0.002	-0.003	20.296	-0.318	-0.318	0.000	0.000	0.000	0.000
154	C	157	ILE	0	-0.004	-0.005	16.611	-0.909	-0.909	0.000	0.000	0.000	0.000
155	C	158	ALA	0	-0.076	-0.029	17.597	-0.794	-0.794	0.000	0.000	0.000	0.000
156	C	159	ALA	0	0.057	0.021	18.689	-0.594	-0.594	0.000	0.000	0.000	0.000
157	C	160	VAL	0	0.009	0.005	13.227	-0.731	-0.731	0.000	0.000	0.000	0.000
158	C	161	LYS	1	0.939	0.967	13.923	14.262	14.262	0.000	0.000	0.000	0.000
159	C	162	GLN	0	-0.034	-0.020	14.413	-0.772	-0.772	0.000	0.000	0.000	0.000
160	C	163	LEU	0	-0.039	-0.007	14.761	0.323	0.323	0.000	0.000	0.000	0.000
161	C	164	LEU	0	-0.010	0.000	8.895	-1.149	-1.149	0.000	0.000	0.000	0.000
162	C	165	ALA	0	-0.040	-0.008	10.891	-1.265	-1.265	0.000	0.000	0.000	0.000
163	C	166	LYS	1	0.877	0.950	12.940	16.235	16.235	0.000	0.000	0.000	0.000

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