FMO DATABASE

FMODB ID: 1NNRZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1063318.013644
FMO2-HF: Nuclear repulsion	1015144.837187
FMO2-HF: Total energy	-48173.176457
FMO2-MP2: Total energy	-48314.678194

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.
-32.215	-20.687	25.635	-12.542	-24.62	-0.07

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 : 0.011 / q_NPA : -0.012

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	0.825	0.899	3.281	1.273	3.744	-0.006	-1.202	-1.263	0.000
4	B	28	GLU	-1	-0.790	-0.913	1.808	-17.561	-19.437	13.941	-6.538	-5.526	-0.072
5	B	29	THR	0	-0.085	-0.058	4.738	0.650	0.749	-0.001	-0.009	-0.089	0.000
6	B	30	LEU	0	0.034	0.040	5.380	0.267	0.267	0.000	0.000	0.000	0.000
7	B	31	ARG	1	0.767	0.866	2.384	-5.669	-3.050	5.103	-1.659	-6.062	0.007
8	B	32	ARG	1	0.909	0.949	4.903	0.623	0.717	-0.001	-0.006	-0.087	0.000
9	B	33	ALA	0	0.040	0.022	8.316	0.102	0.102	0.000	0.000	0.000	0.000
10	B	34	VAL	0	0.009	0.008	6.877	-0.044	-0.044	0.000	0.000	0.000	0.000
11	B	35	VAL	0	-0.039	-0.024	6.753	-0.106	-0.106	0.000	0.000	0.000	0.000
12	B	36	HIS	0	-0.033	-0.018	9.352	-0.062	-0.062	0.000	0.000	0.000	0.000
13	B	37	GLY	0	0.114	0.053	12.842	-0.006	-0.006	0.000	0.000	0.000	0.000
14	B	38	VAL	0	0.003	0.004	9.908	-0.022	-0.022	0.000	0.000	0.000	0.000
15	B	39	ARG	1	0.910	0.961	10.885	0.019	0.019	0.000	0.000	0.000	0.000
16	B	40	LEU	0	0.015	0.031	14.756	-0.006	-0.006	0.000	0.000	0.000	0.000
17	B	41	TYR	0	-0.006	-0.010	15.612	-0.004	-0.004	0.000	0.000	0.000	0.000
18	B	42	ASN	0	-0.027	-0.021	13.287	-0.010	-0.010	0.000	0.000	0.000	0.000
19	B	43	SER	0	-0.033	-0.019	17.294	0.005	0.005	0.000	0.000	0.000	0.000
20	B	44	GLY	0	-0.010	0.002	20.168	0.006	0.006	0.000	0.000	0.000	0.000
21	B	45	GLU	-1	-0.913	-0.956	20.806	-0.097	-0.097	0.000	0.000	0.000	0.000
22	B	46	PHE	0	-0.049	-0.039	20.337	-0.009	-0.009	0.000	0.000	0.000	0.000
23	B	47	HIS	0	-0.031	-0.013	21.658	-0.010	-0.010	0.000	0.000	0.000	0.000
24	B	48	GLU	-1	-0.854	-0.937	20.764	-0.140	-0.140	0.000	0.000	0.000	0.000
25	B	49	SER	0	-0.096	-0.060	16.552	-0.020	-0.020	0.000	0.000	0.000	0.000
26	B	50	HIS	0	-0.053	-0.048	17.389	-0.028	-0.028	0.000	0.000	0.000	0.000
27	B	51	ASP	-1	-0.775	-0.866	18.494	-0.200	-0.200	0.000	0.000	0.000	0.000
28	B	52	CYS	0	-0.058	-0.015	13.727	-0.015	-0.015	0.000	0.000	0.000	0.000
29	B	53	PHE	0	-0.057	-0.032	12.093	-0.039	-0.039	0.000	0.000	0.000	0.000
30	B	54	GLU	-1	-0.848	-0.917	14.988	-0.286	-0.286	0.000	0.000	0.000	0.000
31	B	55	ASP	-1	-0.903	-0.954	16.224	-0.263	-0.263	0.000	0.000	0.000	0.000
32	B	56	GLU	-1	-0.785	-0.860	9.147	-0.948	-0.948	0.000	0.000	0.000	0.000
33	B	57	TRP	0	-0.053	-0.026	13.113	-0.067	-0.067	0.000	0.000	0.000	0.000
34	B	58	TYR	0	-0.076	-0.065	15.079	-0.019	-0.019	0.000	0.000	0.000	0.000
35	B	59	ASN	0	-0.055	-0.015	12.408	0.086	0.086	0.000	0.000	0.000	0.000
36	B	60	TYR	0	-0.046	-0.042	8.534	-0.162	-0.162	0.000	0.000	0.000	0.000
37	B	61	GLY	0	0.036	0.023	14.100	0.076	0.076	0.000	0.000	0.000	0.000
38	B	62	ARG	1	0.860	0.903	15.601	0.303	0.303	0.000	0.000	0.000	0.000
39	B	63	GLY	0	-0.002	0.001	16.962	0.029	0.029	0.000	0.000	0.000	0.000
40	B	64	ASN	0	-0.099	-0.049	10.907	0.113	0.113	0.000	0.000	0.000	0.000
41	B	65	THR	0	-0.002	-0.001	8.681	0.151	0.151	0.000	0.000	0.000	0.000
42	B	66	GLU	-1	-0.752	-0.854	7.156	-1.702	-1.702	0.000	0.000	0.000	0.000
43	B	67	SER	0	0.021	0.014	9.684	0.147	0.147	0.000	0.000	0.000	0.000
44	B	68	LYS	1	0.825	0.893	13.151	0.634	0.634	0.000	0.000	0.000	0.000
45	B	69	PHE	0	0.033	0.009	8.718	0.028	0.028	0.000	0.000	0.000	0.000
46	B	70	LEU	0	0.000	0.010	10.535	0.092	0.092	0.000	0.000	0.000	0.000
47	B	71	HIS	0	0.029	0.020	13.020	0.089	0.089	0.000	0.000	0.000	0.000
48	B	72	GLY	0	0.006	-0.001	15.098	0.049	0.049	0.000	0.000	0.000	0.000
49	B	73	MET	0	-0.024	-0.013	11.624	0.025	0.025	0.000	0.000	0.000	0.000
50	B	74	VAL	0	0.018	0.025	15.086	0.035	0.035	0.000	0.000	0.000	0.000
51	B	75	GLN	0	-0.027	-0.028	18.192	0.043	0.043	0.000	0.000	0.000	0.000
52	B	76	VAL	0	-0.012	-0.010	16.548	0.021	0.021	0.000	0.000	0.000	0.000
53	B	77	ALA	0	0.028	0.021	18.190	0.021	0.021	0.000	0.000	0.000	0.000
54	B	78	ALA	0	0.041	0.019	19.856	0.017	0.017	0.000	0.000	0.000	0.000
55	B	79	GLY	0	-0.031	-0.023	22.537	0.015	0.015	0.000	0.000	0.000	0.000
56	B	80	ALA	0	0.002	0.001	21.463	0.013	0.013	0.000	0.000	0.000	0.000
57	B	81	TYR	0	0.022	0.014	23.473	0.010	0.010	0.000	0.000	0.000	0.000
58	B	82	LYS	1	0.828	0.915	25.557	0.140	0.140	0.000	0.000	0.000	0.000
59	B	83	HIS	1	0.840	0.894	26.465	0.130	0.130	0.000	0.000	0.000	0.000
60	B	84	PHE	0	-0.044	-0.027	23.328	0.007	0.007	0.000	0.000	0.000	0.000
61	B	85	ASP	-1	-0.842	-0.927	27.177	-0.106	-0.106	0.000	0.000	0.000	0.000
62	B	86	PHE	0	-0.099	-0.054	29.410	0.006	0.006	0.000	0.000	0.000	0.000
63	B	87	GLU	-1	-0.947	-0.958	32.094	-0.079	-0.079	0.000	0.000	0.000	0.000
64	B	88	ASP	-1	-0.820	-0.895	31.247	-0.122	-0.122	0.000	0.000	0.000	0.000
65	B	89	ASP	-1	-0.750	-0.885	30.238	-0.127	-0.127	0.000	0.000	0.000	0.000
66	B	90	ASP	-1	-0.819	-0.895	30.215	-0.122	-0.122	0.000	0.000	0.000	0.000
67	B	91	GLY	0	-0.005	0.011	30.012	-0.007	-0.007	0.000	0.000	0.000	0.000
68	B	92	MET	0	-0.026	0.005	25.352	-0.012	-0.012	0.000	0.000	0.000	0.000
69	B	93	ARG	1	0.767	0.850	25.836	0.107	0.107	0.000	0.000	0.000	0.000
70	B	94	SER	0	-0.071	-0.052	26.991	-0.008	-0.008	0.000	0.000	0.000	0.000
71	B	95	LEU	0	0.011	0.024	23.762	-0.010	-0.010	0.000	0.000	0.000	0.000
72	B	96	PHE	0	0.049	0.019	21.603	-0.024	-0.024	0.000	0.000	0.000	0.000
73	B	97	ARG	1	0.918	0.972	22.080	0.138	0.138	0.000	0.000	0.000	0.000
74	B	98	THR	0	-0.020	-0.003	22.085	-0.013	-0.013	0.000	0.000	0.000	0.000
75	B	99	SER	0	-0.040	-0.034	18.284	-0.029	-0.029	0.000	0.000	0.000	0.000
76	B	100	LEU	0	0.015	0.015	17.955	-0.047	-0.047	0.000	0.000	0.000	0.000
77	B	101	GLN	0	-0.061	-0.037	18.696	-0.023	-0.023	0.000	0.000	0.000	0.000
78	B	102	TYR	0	-0.002	0.012	16.544	-0.027	-0.027	0.000	0.000	0.000	0.000
79	B	103	PHE	0	0.075	0.037	12.654	-0.074	-0.074	0.000	0.000	0.000	0.000
80	B	104	ARG	1	0.916	0.975	14.276	0.253	0.253	0.000	0.000	0.000	0.000
81	B	105	GLY	0	-0.013	-0.005	14.463	0.005	0.005	0.000	0.000	0.000	0.000
82	B	106	VAL	0	0.005	0.022	8.818	-0.068	-0.068	0.000	0.000	0.000	0.000
83	B	107	PRO	0	-0.012	-0.002	6.853	0.171	0.171	0.000	0.000	0.000	0.000
84	B	108	ASN	0	0.020	-0.003	9.229	0.001	0.001	0.000	0.000	0.000	0.000
85	B	109	ASP	-1	-0.868	-0.913	5.367	-0.782	-0.782	0.000	0.000	0.000	0.000
86	B	110	TYR	0	-0.056	-0.056	4.208	-1.298	-0.962	-0.001	-0.030	-0.306	0.000
87	B	111	TYR	0	-0.021	-0.033	2.509	-3.820	1.344	5.234	-3.004	-7.394	0.006
88	B	112	GLY	0	0.082	0.045	2.897	0.956	1.296	0.822	1.006	-2.169	0.001
89	B	113	VAL	0	-0.013	0.010	3.661	-0.464	-0.260	0.040	0.010	-0.254	0.001
90	B	114	ASP	-1	-0.751	-0.857	6.909	-0.770	-0.770	0.000	0.000	0.000	0.000
91	B	115	LEU	0	0.008	-0.021	8.320	0.117	0.117	0.000	0.000	0.000	0.000
92	B	116	LEU	0	-0.050	-0.010	11.015	0.065	0.065	0.000	0.000	0.000	0.000
93	B	117	ASP	-1	-0.785	-0.863	12.962	-0.210	-0.210	0.000	0.000	0.000	0.000
94	B	118	VAL	0	0.019	0.015	12.399	0.037	0.037	0.000	0.000	0.000	0.000
95	B	119	ARG	1	0.813	0.886	12.514	0.640	0.640	0.000	0.000	0.000	0.000
96	B	120	THR	0	-0.025	-0.006	16.821	0.039	0.039	0.000	0.000	0.000	0.000
97	B	121	THR	0	0.006	0.004	18.010	0.027	0.027	0.000	0.000	0.000	0.000
98	B	122	VAL	0	0.002	0.007	18.059	0.020	0.020	0.000	0.000	0.000	0.000
99	B	123	THR	0	-0.042	-0.047	20.479	0.015	0.015	0.000	0.000	0.000	0.000
100	B	124	ASN	0	-0.026	-0.014	22.504	0.018	0.018	0.000	0.000	0.000	0.000
101	B	125	ALA	0	0.026	0.023	23.545	0.014	0.014	0.000	0.000	0.000	0.000
102	B	126	LEU	0	-0.091	-0.043	24.517	0.008	0.008	0.000	0.000	0.000	0.000
103	B	127	SER	0	-0.084	-0.040	27.014	0.010	0.010	0.000	0.000	0.000	0.000
104	B	128	ASP	-1	-0.850	-0.908	28.128	-0.102	-0.102	0.000	0.000	0.000	0.000
105	B	129	PRO	0	0.010	-0.001	27.155	-0.007	-0.007	0.000	0.000	0.000	0.000
106	B	130	SER	0	-0.071	-0.045	26.889	-0.003	-0.003	0.000	0.000	0.000	0.000
107	B	131	ALA	0	-0.016	-0.005	23.631	0.001	0.001	0.000	0.000	0.000	0.000
108	B	132	LEU	0	0.009	-0.003	21.581	-0.009	-0.009	0.000	0.000	0.000	0.000
109	B	133	HIS	0	-0.035	-0.011	22.850	0.000	0.000	0.000	0.000	0.000	0.000
110	B	134	GLY	0	0.013	0.013	23.026	0.003	0.003	0.000	0.000	0.000	0.000
111	B	135	TRP	0	-0.057	-0.027	15.454	0.004	0.004	0.000	0.000	0.000	0.000
112	B	136	GLN	0	-0.053	-0.040	15.552	0.016	0.016	0.000	0.000	0.000	0.000
113	B	137	ILE	0	-0.033	-0.004	11.056	-0.026	-0.026	0.000	0.000	0.000	0.000
114	B	138	ARG	1	0.828	0.893	10.240	0.337	0.337	0.000	0.000	0.000	0.000
115	B	139	LEU	0	-0.009	-0.015	5.638	0.021	0.021	0.000	0.000	0.000	0.000
116	B	140	ASP	-1	-0.818	-0.904	2.723	-4.513	-2.461	0.505	-1.109	-1.448	-0.013
117	B	141	GLY	0	-0.062	-0.024	5.195	0.066	0.091	-0.001	-0.001	-0.022	0.000
118	B	142	GLU	-1	-0.931	-0.953	8.919	-0.132	-0.132	0.000	0.000	0.000	0.000

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