FMO DATABASE

FMODB ID: YVV32

Calculation Name: 2IJQ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IJQ

Chain ID: B

ChEMBL ID:

UniProt ID: Q5V3A0

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	118
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1059339.053373
FMO2-HF: Nuclear repulsion	1011167.073027
FMO2-HF: Total energy	-48171.980345
FMO2-MP2: Total energy	-48313.519746

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:25:TRP)

Summations of interaction energy for fragment #1(B:25:TRP)

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.
-30.47	-12.891	11.793	-8.259	-21.114	-0.028

Interaction energy analysis for fragmet #1(B:25:TRP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.010

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	27	HIS	1	0.902	0.954	3.128	0.141	2.364	-0.006	-1.054	-1.163	0.000
4	B	28	GLU	-1	-0.858	-0.944	2.361	-9.785	-6.274	1.288	-2.062	-2.737	-0.025
5	B	29	THR	0	-0.070	-0.059	4.743	0.258	0.353	-0.001	-0.004	-0.090	0.000
6	B	30	LEU	0	0.032	0.044	4.907	0.079	0.079	0.000	0.000	0.000	0.000
7	B	31	ARG	1	0.920	0.959	2.191	-5.933	-2.804	2.988	-1.502	-4.615	0.011
8	B	32	ARG	1	0.908	0.953	4.989	-0.380	-0.274	-0.001	-0.006	-0.099	0.000
9	B	33	ALA	0	0.050	0.030	8.199	-0.004	-0.004	0.000	0.000	0.000	0.000
10	B	34	VAL	0	0.020	0.012	6.899	-0.145	-0.145	0.000	0.000	0.000	0.000
11	B	35	VAL	0	-0.055	-0.027	6.290	-0.223	-0.223	0.000	0.000	0.000	0.000
12	B	36	HIS	0	-0.009	-0.018	8.833	-0.141	-0.141	0.000	0.000	0.000	0.000
13	B	37	GLY	0	0.087	0.040	12.435	-0.065	-0.065	0.000	0.000	0.000	0.000
14	B	38	VAL	0	0.026	0.016	9.757	-0.071	-0.071	0.000	0.000	0.000	0.000
15	B	39	ARG	1	0.928	0.966	10.211	-0.216	-0.216	0.000	0.000	0.000	0.000
16	B	40	LEU	0	0.021	0.034	14.248	-0.028	-0.028	0.000	0.000	0.000	0.000
17	B	41	TYR	0	0.004	0.004	15.639	-0.028	-0.028	0.000	0.000	0.000	0.000
18	B	42	ASN	0	-0.028	-0.027	13.359	-0.026	-0.026	0.000	0.000	0.000	0.000
19	B	43	SER	0	-0.049	-0.022	17.340	-0.012	-0.012	0.000	0.000	0.000	0.000
20	B	44	GLY	0	-0.019	-0.005	20.155	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	45	GLU	-1	-0.940	-0.971	20.705	0.035	0.035	0.000	0.000	0.000	0.000
22	B	46	PHE	0	-0.049	-0.033	20.482	0.009	0.009	0.000	0.000	0.000	0.000
23	B	47	HIS	0	0.032	0.004	21.655	-0.003	-0.003	0.000	0.000	0.000	0.000
24	B	48	GLU	-1	-0.822	-0.905	20.440	0.041	0.041	0.000	0.000	0.000	0.000
25	B	49	SER	0	-0.098	-0.062	16.481	0.008	0.008	0.000	0.000	0.000	0.000
26	B	50	HIS	0	-0.071	-0.059	17.349	-0.003	-0.003	0.000	0.000	0.000	0.000
27	B	51	ASP	-1	-0.788	-0.880	18.572	-0.004	-0.004	0.000	0.000	0.000	0.000
28	B	52	CYS	0	-0.085	0.003	14.197	0.021	0.021	0.000	0.000	0.000	0.000
29	B	53	PHE	0	-0.036	-0.042	11.546	0.017	0.017	0.000	0.000	0.000	0.000
30	B	54	GLU	-1	-0.921	-0.974	14.581	-0.069	-0.069	0.000	0.000	0.000	0.000
31	B	55	ASP	-1	-0.909	-0.962	16.186	0.009	0.009	0.000	0.000	0.000	0.000
32	B	56	GLU	-1	-0.825	-0.892	9.283	-0.034	-0.034	0.000	0.000	0.000	0.000
33	B	57	TRP	0	-0.060	-0.035	12.710	-0.054	-0.054	0.000	0.000	0.000	0.000
34	B	58	TYR	0	-0.058	-0.032	14.639	-0.044	-0.044	0.000	0.000	0.000	0.000
35	B	59	ASN	0	-0.067	-0.009	12.196	0.012	0.012	0.000	0.000	0.000	0.000
36	B	60	TYR	0	-0.078	-0.050	8.213	-0.120	-0.120	0.000	0.000	0.000	0.000
37	B	61	GLY	0	-0.009	-0.004	14.033	0.035	0.035	0.000	0.000	0.000	0.000
38	B	62	ARG	1	0.969	0.949	15.662	0.076	0.076	0.000	0.000	0.000	0.000
39	B	63	GLY	0	-0.004	0.010	17.382	0.006	0.006	0.000	0.000	0.000	0.000
40	B	64	ASN	0	-0.021	0.002	11.528	0.017	0.017	0.000	0.000	0.000	0.000
41	B	65	THR	0	-0.010	-0.006	9.105	0.135	0.135	0.000	0.000	0.000	0.000
42	B	66	GLU	-1	-0.840	-0.918	7.404	-1.160	-1.160	0.000	0.000	0.000	0.000
43	B	67	SER	0	-0.002	0.005	9.834	0.135	0.135	0.000	0.000	0.000	0.000
44	B	68	LYS	1	0.849	0.914	13.463	0.506	0.506	0.000	0.000	0.000	0.000
45	B	69	PHE	0	0.029	-0.001	8.771	-0.005	-0.005	0.000	0.000	0.000	0.000
46	B	70	LEU	0	0.023	0.022	10.312	0.078	0.078	0.000	0.000	0.000	0.000
47	B	71	HIS	0	-0.012	0.017	13.227	0.048	0.048	0.000	0.000	0.000	0.000
48	B	72	GLY	0	0.019	-0.001	15.455	0.027	0.027	0.000	0.000	0.000	0.000
49	B	73	MET	0	-0.037	-0.022	11.937	-0.015	-0.015	0.000	0.000	0.000	0.000
50	B	74	VAL	0	0.050	0.035	15.323	0.017	0.017	0.000	0.000	0.000	0.000
51	B	75	GLN	0	-0.010	-0.026	18.367	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	76	VAL	0	-0.016	-0.001	16.470	0.005	0.005	0.000	0.000	0.000	0.000
53	B	77	ALA	0	0.021	0.025	18.429	0.006	0.006	0.000	0.000	0.000	0.000
54	B	78	ALA	0	0.040	0.013	20.041	0.004	0.004	0.000	0.000	0.000	0.000
55	B	79	GLY	0	-0.052	-0.042	22.672	0.003	0.003	0.000	0.000	0.000	0.000
56	B	80	ALA	0	0.010	-0.001	21.775	0.001	0.001	0.000	0.000	0.000	0.000
57	B	81	TYR	0	0.022	0.023	23.761	0.004	0.004	0.000	0.000	0.000	0.000
58	B	82	LYS	1	0.912	0.967	25.852	0.062	0.062	0.000	0.000	0.000	0.000
59	B	83	HIS	1	0.823	0.887	26.672	0.073	0.073	0.000	0.000	0.000	0.000
60	B	84	PHE	0	-0.048	-0.039	23.373	0.000	0.000	0.000	0.000	0.000	0.000
61	B	85	ASP	-1	-0.862	-0.928	27.523	-0.024	-0.024	0.000	0.000	0.000	0.000
62	B	86	PHE	0	-0.110	-0.053	29.610	0.003	0.003	0.000	0.000	0.000	0.000
63	B	87	GLU	-1	-0.961	-0.965	32.070	-0.041	-0.041	0.000	0.000	0.000	0.000
64	B	88	ASP	-1	-0.861	-0.922	31.674	-0.061	-0.061	0.000	0.000	0.000	0.000
65	B	89	ASP	-1	-0.831	-0.946	30.609	-0.076	-0.076	0.000	0.000	0.000	0.000
66	B	90	ASP	-1	-0.891	-0.924	30.486	-0.080	-0.080	0.000	0.000	0.000	0.000
67	B	91	GLY	0	-0.036	-0.018	30.562	-0.006	-0.006	0.000	0.000	0.000	0.000
68	B	92	MET	0	-0.026	-0.002	25.663	-0.006	-0.006	0.000	0.000	0.000	0.000
69	B	93	ARG	1	0.890	0.921	26.127	0.075	0.075	0.000	0.000	0.000	0.000
70	B	94	SER	0	-0.090	-0.038	27.155	-0.011	-0.011	0.000	0.000	0.000	0.000
71	B	95	LEU	0	0.015	0.002	23.852	-0.011	-0.011	0.000	0.000	0.000	0.000
72	B	96	PHE	0	0.076	0.030	21.862	-0.017	-0.017	0.000	0.000	0.000	0.000
73	B	97	ARG	1	0.951	0.985	22.364	0.094	0.094	0.000	0.000	0.000	0.000
74	B	98	THR	0	0.010	0.012	22.073	-0.018	-0.018	0.000	0.000	0.000	0.000
75	B	99	SER	0	-0.060	-0.010	18.489	-0.025	-0.025	0.000	0.000	0.000	0.000
76	B	100	LEU	0	0.034	0.014	18.238	-0.040	-0.040	0.000	0.000	0.000	0.000
77	B	101	GLN	0	-0.072	-0.040	18.916	-0.024	-0.024	0.000	0.000	0.000	0.000
78	B	102	TYR	0	-0.019	0.002	16.791	-0.035	-0.035	0.000	0.000	0.000	0.000
79	B	103	PHE	0	0.089	0.037	12.980	-0.071	-0.071	0.000	0.000	0.000	0.000
80	B	104	ARG	1	0.899	0.969	14.372	0.223	0.223	0.000	0.000	0.000	0.000
81	B	105	GLY	0	-0.025	-0.021	14.828	0.008	0.008	0.000	0.000	0.000	0.000
82	B	106	VAL	0	-0.002	0.017	9.164	-0.088	-0.088	0.000	0.000	0.000	0.000
83	B	107	PRO	0	-0.008	-0.003	7.308	0.155	0.155	0.000	0.000	0.000	0.000
84	B	108	ASN	0	0.017	-0.012	9.243	0.023	0.023	0.000	0.000	0.000	0.000
85	B	109	ASP	-1	-0.856	-0.903	5.358	-1.023	-1.023	0.000	0.000	0.000	0.000
86	B	110	TYR	0	-0.021	-0.028	4.217	-1.176	-0.891	-0.001	-0.021	-0.263	0.000
87	B	111	TYR	0	0.019	-0.005	2.303	-5.078	-0.047	5.451	-2.968	-7.514	0.007
88	B	112	GLY	0	0.047	0.025	2.621	0.857	0.954	1.339	0.996	-2.433	0.001
89	B	113	VAL	0	0.012	0.028	3.675	-0.461	-0.258	0.060	0.042	-0.305	0.001
90	B	114	ASP	-1	-0.778	-0.896	6.962	-0.922	-0.922	0.000	0.000	0.000	0.000
91	B	115	LEU	0	-0.032	-0.031	8.773	0.152	0.152	0.000	0.000	0.000	0.000
92	B	116	LEU	0	-0.040	-0.005	11.415	0.078	0.078	0.000	0.000	0.000	0.000
93	B	117	ASP	-1	-0.828	-0.870	12.984	-0.192	-0.192	0.000	0.000	0.000	0.000
94	B	118	VAL	0	0.010	0.007	12.488	0.047	0.047	0.000	0.000	0.000	0.000
95	B	119	ARG	1	0.829	0.889	12.974	0.617	0.617	0.000	0.000	0.000	0.000
96	B	120	THR	0	-0.037	-0.017	16.976	0.040	0.040	0.000	0.000	0.000	0.000
97	B	121	THR	0	0.032	0.024	18.296	0.022	0.022	0.000	0.000	0.000	0.000
98	B	122	VAL	0	0.004	0.012	18.283	0.021	0.021	0.000	0.000	0.000	0.000
99	B	123	THR	0	-0.064	-0.062	20.740	0.014	0.014	0.000	0.000	0.000	0.000
100	B	124	ASN	0	0.002	-0.008	22.644	0.013	0.013	0.000	0.000	0.000	0.000
101	B	125	ALA	0	0.017	0.018	23.707	0.014	0.014	0.000	0.000	0.000	0.000
102	B	126	LEU	0	-0.105	-0.055	25.010	0.012	0.012	0.000	0.000	0.000	0.000
103	B	127	SER	0	-0.098	-0.040	27.381	0.009	0.009	0.000	0.000	0.000	0.000
104	B	128	ASP	-1	-0.859	-0.939	28.320	-0.086	-0.086	0.000	0.000	0.000	0.000
105	B	129	PRO	0	0.031	0.019	27.607	-0.006	-0.006	0.000	0.000	0.000	0.000
106	B	130	SER	0	-0.076	-0.037	26.966	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	131	ALA	0	-0.002	-0.001	23.842	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	132	LEU	0	-0.001	-0.011	21.673	-0.007	-0.007	0.000	0.000	0.000	0.000
109	B	133	HIS	0	-0.012	0.022	22.598	0.007	0.007	0.000	0.000	0.000	0.000
110	B	134	GLY	0	-0.001	0.005	22.934	-0.004	-0.004	0.000	0.000	0.000	0.000
111	B	135	TRP	0	-0.091	-0.061	15.297	0.009	0.009	0.000	0.000	0.000	0.000
112	B	136	GLN	0	-0.027	-0.005	15.654	0.023	0.023	0.000	0.000	0.000	0.000
113	B	137	ILE	0	-0.019	-0.010	10.947	-0.031	-0.031	0.000	0.000	0.000	0.000
114	B	138	ARG	1	0.981	0.986	10.678	0.344	0.344	0.000	0.000	0.000	0.000
115	B	139	LEU	0	-0.047	-0.036	5.891	0.051	0.051	0.000	0.000	0.000	0.000
116	B	140	ASP	-1	-0.900	-0.985	2.613	-7.087	-4.188	0.676	-1.680	-1.895	-0.023
117	B	141	GLY	0	-0.060	-0.002	5.540	0.129	0.129	0.000	0.000	0.000	0.000
118	B	142	GLU	-1	-0.947	-0.971	9.315	-0.098	-0.098	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:25:TRP)