FMO DATABASE

FMODB ID: VQQM1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1060695.368749
FMO2-HF: Nuclear repulsion	1012522.550307
FMO2-HF: Total energy	-48172.818442
FMO2-MP2: Total energy	-48314.351764

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.
-29.717	-15.772	19.002	-9.723	-23.224	-0.042

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 : -0.017 / q_NPA : -0.022

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

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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	0.849	0.918	3.277	1.302	3.447	-0.014	-1.006	-1.126	0.000
4	B	28	GLU	-1	-0.826	-0.927	1.994	-14.065	-12.337	5.920	-3.689	-3.958	-0.045
5	B	29	THR	0	-0.069	-0.056	4.695	0.455	0.550	-0.001	-0.007	-0.087	0.000
6	B	30	LEU	0	0.036	0.046	4.977	0.174	0.174	0.000	0.000	0.000	0.000
7	B	31	ARG	1	0.818	0.897	2.260	-6.277	-3.699	4.758	-1.699	-5.637	0.011
8	B	32	ARG	1	0.916	0.956	4.950	0.203	0.293	-0.001	-0.006	-0.083	0.000
9	B	33	ALA	0	0.046	0.026	8.198	0.084	0.084	0.000	0.000	0.000	0.000
10	B	34	VAL	0	0.009	0.003	6.954	-0.068	-0.068	0.000	0.000	0.000	0.000
11	B	35	VAL	0	-0.047	-0.020	6.890	-0.118	-0.118	0.000	0.000	0.000	0.000
12	B	36	HIS	0	-0.021	-0.022	9.409	-0.096	-0.096	0.000	0.000	0.000	0.000
13	B	37	GLY	0	0.119	0.058	12.830	-0.039	-0.039	0.000	0.000	0.000	0.000
14	B	38	VAL	0	0.004	0.008	10.093	-0.052	-0.052	0.000	0.000	0.000	0.000
15	B	39	ARG	1	0.918	0.961	10.614	-0.210	-0.210	0.000	0.000	0.000	0.000
16	B	40	LEU	0	0.013	0.028	14.667	-0.020	-0.020	0.000	0.000	0.000	0.000
17	B	41	TYR	0	0.003	0.002	15.826	-0.022	-0.022	0.000	0.000	0.000	0.000
18	B	42	ASN	0	-0.039	-0.032	13.639	-0.026	-0.026	0.000	0.000	0.000	0.000
19	B	43	SER	0	-0.043	-0.012	17.539	-0.005	-0.005	0.000	0.000	0.000	0.000
20	B	44	GLY	0	-0.011	-0.002	20.378	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	45	GLU	-1	-0.929	-0.969	21.108	-0.008	-0.008	0.000	0.000	0.000	0.000
22	B	46	PHE	0	-0.053	-0.032	20.606	0.000	0.000	0.000	0.000	0.000	0.000
23	B	47	HIS	0	-0.015	-0.017	21.813	-0.008	-0.008	0.000	0.000	0.000	0.000
24	B	48	GLU	-1	-0.848	-0.928	20.734	-0.047	-0.047	0.000	0.000	0.000	0.000
25	B	49	SER	0	-0.088	-0.053	16.712	-0.011	-0.011	0.000	0.000	0.000	0.000
26	B	50	HIS	0	-0.068	-0.060	17.344	-0.021	-0.021	0.000	0.000	0.000	0.000
27	B	51	ASP	-1	-0.769	-0.862	18.591	-0.110	-0.110	0.000	0.000	0.000	0.000
28	B	52	CYS	0	-0.031	0.010	13.588	0.000	0.000	0.000	0.000	0.000	0.000
29	B	53	PHE	0	-0.053	-0.043	11.812	-0.021	-0.021	0.000	0.000	0.000	0.000
30	B	54	GLU	-1	-0.843	-0.916	14.625	-0.209	-0.209	0.000	0.000	0.000	0.000
31	B	55	ASP	-1	-0.902	-0.956	16.291	-0.144	-0.144	0.000	0.000	0.000	0.000
32	B	56	GLU	-1	-0.821	-0.880	9.145	-0.584	-0.584	0.000	0.000	0.000	0.000
33	B	57	TRP	0	-0.064	-0.035	12.787	-0.077	-0.077	0.000	0.000	0.000	0.000
34	B	58	TYR	0	-0.086	-0.071	14.713	-0.046	-0.046	0.000	0.000	0.000	0.000
35	B	59	ASN	0	-0.071	-0.025	12.375	0.053	0.053	0.000	0.000	0.000	0.000
36	B	60	TYR	0	-0.066	-0.049	8.428	-0.168	-0.168	0.000	0.000	0.000	0.000
37	B	61	GLY	0	0.004	0.000	14.080	0.073	0.073	0.000	0.000	0.000	0.000
38	B	62	ARG	1	0.901	0.923	15.523	0.229	0.229	0.000	0.000	0.000	0.000
39	B	63	GLY	0	0.003	0.013	17.266	0.014	0.014	0.000	0.000	0.000	0.000
40	B	64	ASN	0	-0.074	-0.037	11.030	0.105	0.105	0.000	0.000	0.000	0.000
41	B	65	THR	0	0.004	0.001	8.944	0.161	0.161	0.000	0.000	0.000	0.000
42	B	66	GLU	-1	-0.766	-0.865	7.200	-1.687	-1.687	0.000	0.000	0.000	0.000
43	B	67	SER	0	0.017	0.010	9.669	0.152	0.152	0.000	0.000	0.000	0.000
44	B	68	LYS	1	0.831	0.892	13.305	0.628	0.628	0.000	0.000	0.000	0.000
45	B	69	PHE	0	0.032	0.004	8.542	0.013	0.013	0.000	0.000	0.000	0.000
46	B	70	LEU	0	0.007	0.015	10.428	0.099	0.099	0.000	0.000	0.000	0.000
47	B	71	HIS	0	0.006	0.019	13.001	0.084	0.084	0.000	0.000	0.000	0.000
48	B	72	GLY	0	0.020	-0.001	15.263	0.045	0.045	0.000	0.000	0.000	0.000
49	B	73	MET	0	-0.038	-0.021	11.665	0.015	0.015	0.000	0.000	0.000	0.000
50	B	74	VAL	0	0.026	0.021	15.155	0.033	0.033	0.000	0.000	0.000	0.000
51	B	75	GLN	0	-0.037	-0.017	18.192	0.034	0.034	0.000	0.000	0.000	0.000
52	B	76	VAL	0	-0.011	-0.002	16.586	0.015	0.015	0.000	0.000	0.000	0.000
53	B	77	ALA	0	0.024	0.023	18.341	0.016	0.016	0.000	0.000	0.000	0.000
54	B	78	ALA	0	0.044	0.017	20.009	0.011	0.011	0.000	0.000	0.000	0.000
55	B	79	GLY	0	-0.043	-0.041	22.622	0.009	0.009	0.000	0.000	0.000	0.000
56	B	80	ALA	0	0.014	0.001	21.719	0.007	0.007	0.000	0.000	0.000	0.000
57	B	81	TYR	0	0.005	0.018	23.711	0.007	0.007	0.000	0.000	0.000	0.000
58	B	82	LYS	1	0.838	0.925	25.852	0.097	0.097	0.000	0.000	0.000	0.000
59	B	83	HIS	1	0.830	0.884	26.570	0.087	0.087	0.000	0.000	0.000	0.000
60	B	84	PHE	0	-0.040	-0.035	23.321	0.004	0.004	0.000	0.000	0.000	0.000
61	B	85	ASP	-1	-0.835	-0.923	27.433	-0.052	-0.052	0.000	0.000	0.000	0.000
62	B	86	PHE	0	-0.105	-0.050	29.805	0.004	0.004	0.000	0.000	0.000	0.000
63	B	87	GLU	-1	-0.958	-0.962	32.136	-0.052	-0.052	0.000	0.000	0.000	0.000
64	B	88	ASP	-1	-0.803	-0.887	31.713	-0.088	-0.088	0.000	0.000	0.000	0.000
65	B	89	ASP	-1	-0.815	-0.927	30.529	-0.090	-0.090	0.000	0.000	0.000	0.000
66	B	90	ASP	-1	-0.879	-0.932	30.391	-0.098	-0.098	0.000	0.000	0.000	0.000
67	B	91	GLY	0	-0.028	-0.012	30.482	-0.007	-0.007	0.000	0.000	0.000	0.000
68	B	92	MET	0	-0.025	0.001	25.644	-0.008	-0.008	0.000	0.000	0.000	0.000
69	B	93	ARG	1	0.865	0.917	26.030	0.082	0.082	0.000	0.000	0.000	0.000
70	B	94	SER	0	-0.083	-0.052	27.038	-0.011	-0.011	0.000	0.000	0.000	0.000
71	B	95	LEU	0	0.030	0.023	23.761	-0.011	-0.011	0.000	0.000	0.000	0.000
72	B	96	PHE	0	0.067	0.025	21.748	-0.022	-0.022	0.000	0.000	0.000	0.000
73	B	97	ARG	1	0.927	0.985	22.209	0.113	0.113	0.000	0.000	0.000	0.000
74	B	98	THR	0	0.027	0.009	22.144	-0.015	-0.015	0.000	0.000	0.000	0.000
75	B	99	SER	0	-0.044	-0.009	18.436	-0.030	-0.030	0.000	0.000	0.000	0.000
76	B	100	LEU	0	0.030	0.012	18.071	-0.047	-0.047	0.000	0.000	0.000	0.000
77	B	101	GLN	0	-0.072	-0.042	18.764	-0.027	-0.027	0.000	0.000	0.000	0.000
78	B	102	TYR	0	-0.007	0.010	16.590	-0.035	-0.035	0.000	0.000	0.000	0.000
79	B	103	PHE	0	0.082	0.039	12.752	-0.082	-0.082	0.000	0.000	0.000	0.000
80	B	104	ARG	1	0.929	0.984	14.225	0.246	0.246	0.000	0.000	0.000	0.000
81	B	105	GLY	0	-0.035	-0.015	14.699	-0.006	-0.006	0.000	0.000	0.000	0.000
82	B	106	VAL	0	0.004	0.020	9.023	-0.083	-0.083	0.000	0.000	0.000	0.000
83	B	107	PRO	0	-0.013	0.001	7.245	0.173	0.173	0.000	0.000	0.000	0.000
84	B	108	ASN	0	0.020	-0.009	9.143	-0.023	-0.023	0.000	0.000	0.000	0.000
85	B	109	ASP	-1	-0.869	-0.911	5.264	-0.753	-0.753	0.000	0.000	0.000	0.000
86	B	110	TYR	0	-0.059	-0.055	4.101	-1.211	-0.899	-0.001	-0.031	-0.280	0.000
87	B	111	TYR	0	0.024	-0.007	2.471	-5.243	-0.365	6.300	-3.305	-7.872	0.004
88	B	112	GLY	0	0.066	0.036	2.498	1.494	1.228	1.532	1.193	-2.459	0.001
89	B	113	VAL	0	-0.005	0.024	3.715	-0.552	-0.357	0.060	0.061	-0.317	0.001
90	B	114	ASP	-1	-0.740	-0.859	6.813	-0.772	-0.772	0.000	0.000	0.000	0.000
91	B	115	LEU	0	-0.005	-0.025	8.601	0.117	0.117	0.000	0.000	0.000	0.000
92	B	116	LEU	0	-0.035	-0.001	11.252	0.063	0.063	0.000	0.000	0.000	0.000
93	B	117	ASP	-1	-0.781	-0.858	12.815	-0.154	-0.154	0.000	0.000	0.000	0.000
94	B	118	VAL	0	0.016	0.009	12.322	0.034	0.034	0.000	0.000	0.000	0.000
95	B	119	ARG	1	0.822	0.884	12.727	0.610	0.610	0.000	0.000	0.000	0.000
96	B	120	THR	0	-0.033	-0.010	16.817	0.036	0.036	0.000	0.000	0.000	0.000
97	B	121	THR	0	0.034	0.020	18.152	0.018	0.018	0.000	0.000	0.000	0.000
98	B	122	VAL	0	0.002	0.013	18.108	0.017	0.017	0.000	0.000	0.000	0.000
99	B	123	THR	0	-0.063	-0.063	20.558	0.011	0.011	0.000	0.000	0.000	0.000
100	B	124	ASN	0	-0.008	-0.009	22.489	0.013	0.013	0.000	0.000	0.000	0.000
101	B	125	ALA	0	0.022	0.014	23.579	0.013	0.013	0.000	0.000	0.000	0.000
102	B	126	LEU	0	-0.105	-0.051	24.847	0.009	0.009	0.000	0.000	0.000	0.000
103	B	127	SER	0	-0.104	-0.038	27.247	0.008	0.008	0.000	0.000	0.000	0.000
104	B	128	ASP	-1	-0.833	-0.901	28.186	-0.079	-0.079	0.000	0.000	0.000	0.000
105	B	129	PRO	0	0.027	0.011	27.492	-0.005	-0.005	0.000	0.000	0.000	0.000
106	B	130	SER	0	-0.086	-0.057	26.876	0.000	0.000	0.000	0.000	0.000	0.000
107	B	131	ALA	0	-0.016	-0.012	23.741	0.002	0.002	0.000	0.000	0.000	0.000
108	B	132	LEU	0	-0.006	-0.012	21.479	-0.005	-0.005	0.000	0.000	0.000	0.000
109	B	133	HIS	0	-0.018	0.009	22.670	0.004	0.004	0.000	0.000	0.000	0.000
110	B	134	GLY	0	0.001	0.007	23.008	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	135	TRP	0	-0.072	-0.041	15.217	0.007	0.007	0.000	0.000	0.000	0.000
112	B	136	GLN	0	-0.041	-0.014	15.775	0.019	0.019	0.000	0.000	0.000	0.000
113	B	137	ILE	0	-0.029	-0.014	11.089	-0.025	-0.025	0.000	0.000	0.000	0.000
114	B	138	ARG	1	0.832	0.905	10.558	0.267	0.267	0.000	0.000	0.000	0.000
115	B	139	LEU	0	-0.057	-0.038	5.964	0.046	0.046	0.000	0.000	0.000	0.000
116	B	140	ASP	-1	-0.840	-0.945	2.796	-3.682	-1.492	0.449	-1.234	-1.405	-0.014
117	B	141	GLY	0	-0.044	0.007	5.415	0.091	0.091	0.000	0.000	0.000	0.000
118	B	142	GLU	-1	-0.933	-0.967	9.169	-0.013	-0.013	0.000	0.000	0.000	0.000

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