FMO DATABASE

FMODB ID: KGVK3

Calculation Name: 2NRQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NRQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UXC9

Base Structure: X-ray

Registration Date: 2023-09-23

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	141
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1359931.679119
FMO2-HF: Nuclear repulsion	1303397.520551
FMO2-HF: Total energy	-56534.158568
FMO2-MP2: Total energy	-56702.48105

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(A:4:ASN)

Summations of interaction energy for fragment #1(A:4:ASN)

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.
-14.54	-6.048	4.58	-5.623	-7.444	-0.029

Interaction energy analysis for fragmet #1(A:4:ASN)

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 : -0.010

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	A	6	ALA	0	-0.017	0.010	3.835	-3.132	-0.297	-0.032	-1.659	-1.143	0.001
4	A	7	ILE	0	-0.023	-0.012	6.672	0.344	0.344	0.000	0.000	0.000	0.000
5	A	8	ILE	0	0.032	0.036	10.377	-0.052	-0.052	0.000	0.000	0.000	0.000
6	A	9	SER	0	-0.056	-0.031	13.637	0.071	0.071	0.000	0.000	0.000	0.000
7	A	10	VAL	0	0.035	0.013	16.568	-0.025	-0.025	0.000	0.000	0.000	0.000
8	A	11	PHE	0	0.003	0.012	20.061	0.018	0.018	0.000	0.000	0.000	0.000
9	A	12	ILE	0	-0.046	-0.029	23.370	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	13	HIS	0	-0.009	-0.028	26.352	0.016	0.016	0.000	0.000	0.000	0.000
11	A	14	GLU	-1	-0.797	-0.891	29.894	0.043	0.043	0.000	0.000	0.000	0.000
12	A	15	THR	0	-0.027	-0.016	33.285	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.799	-0.863	27.483	0.012	0.012	0.000	0.000	0.000	0.000
14	A	17	ASP	-1	-0.814	-0.899	30.698	0.000	0.000	0.000	0.000	0.000	0.000
15	A	18	TYR	0	0.035	-0.008	24.447	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	19	ASN	0	0.027	0.006	26.605	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	20	LYS	1	0.898	0.978	26.969	0.033	0.033	0.000	0.000	0.000	0.000
18	A	21	ILE	0	0.032	0.029	23.062	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	22	VAL	0	0.013	0.017	22.450	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	23	ASN	0	-0.039	-0.025	22.207	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	24	THR	0	-0.005	-0.012	22.910	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	25	ILE	0	0.000	-0.005	17.605	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.776	-0.862	18.568	-0.052	-0.052	0.000	0.000	0.000	0.000
24	A	27	SER	0	-0.019	-0.002	19.443	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	28	PHE	0	0.038	0.012	17.641	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	29	PHE	0	-0.002	-0.011	14.446	-0.028	-0.028	0.000	0.000	0.000	0.000
27	A	30	SER	0	-0.043	0.024	15.513	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	31	PRO	0	0.027	-0.015	16.997	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	32	LEU	0	0.007	-0.001	9.375	0.009	0.009	0.000	0.000	0.000	0.000
30	A	33	ILE	0	-0.012	-0.005	13.314	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	34	SER	0	-0.018	0.015	14.365	0.040	0.040	0.000	0.000	0.000	0.000
32	A	35	ASN	0	-0.063	-0.038	12.566	0.057	0.057	0.000	0.000	0.000	0.000
33	A	36	SER	0	-0.076	-0.030	11.976	0.016	0.016	0.000	0.000	0.000	0.000
34	A	37	LYS	1	0.938	0.972	12.632	-0.195	-0.195	0.000	0.000	0.000	0.000
35	A	38	LYS	1	0.878	0.928	14.627	0.008	0.008	0.000	0.000	0.000	0.000
36	A	39	ASN	0	-0.047	-0.035	16.892	0.053	0.053	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.042	0.019	19.323	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	41	THR	0	-0.010	0.008	21.294	0.012	0.012	0.000	0.000	0.000	0.000
39	A	42	THR	0	0.000	0.006	24.044	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	43	ALA	0	0.001	0.011	26.273	0.007	0.007	0.000	0.000	0.000	0.000
41	A	44	GLN	0	0.015	-0.013	28.171	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	45	GLY	0	0.001	0.020	31.630	0.007	0.007	0.000	0.000	0.000	0.000
43	A	46	HIS	0	-0.007	-0.017	34.089	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	47	TYR	0	-0.045	-0.032	37.368	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	48	GLY	0	0.037	0.038	37.136	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	49	ASN	0	0.051	0.022	34.251	0.000	0.000	0.000	0.000	0.000	0.000
47	A	50	LYS	1	0.805	0.881	31.569	-0.046	-0.046	0.000	0.000	0.000	0.000
48	A	51	ILE	0	-0.029	0.006	26.153	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	52	ILE	0	-0.005	-0.015	24.975	0.009	0.009	0.000	0.000	0.000	0.000
50	A	53	ILE	0	-0.015	-0.002	19.901	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.007	0.008	19.446	0.010	0.010	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.858	-0.928	15.515	0.324	0.324	0.000	0.000	0.000	0.000
53	A	56	TYR	0	0.019	-0.028	13.608	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	57	ARG	1	0.761	0.869	10.425	-0.330	-0.330	0.000	0.000	0.000	0.000
55	A	58	PHE	0	0.050	0.019	7.085	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	59	ASP	-1	-0.783	-0.902	6.422	-0.458	-0.458	0.000	0.000	0.000	0.000
57	A	60	ARG	1	1.013	0.983	2.690	-2.121	-1.211	0.343	-0.420	-0.832	0.000
58	A	61	LYS	1	0.865	0.937	3.637	-0.310	0.033	0.002	-0.084	-0.261	-0.001
59	A	62	SER	0	0.045	0.016	6.489	0.141	0.141	0.000	0.000	0.000	0.000
60	A	63	GLY	0	-0.030	-0.006	3.132	-0.177	0.074	0.024	-0.120	-0.155	0.000
61	A	64	GLU	-1	-0.842	-0.919	3.711	-0.479	-0.244	0.000	-0.038	-0.196	0.000
62	A	65	GLN	0	-0.016	-0.018	5.131	0.116	0.149	-0.001	-0.001	-0.031	0.000
63	A	66	PHE	0	0.026	0.013	7.210	0.156	0.156	0.000	0.000	0.000	0.000
64	A	67	PHE	0	0.027	0.009	6.684	0.144	0.144	0.000	0.000	0.000	0.000
65	A	68	LYS	1	0.894	0.940	8.581	0.464	0.464	0.000	0.000	0.000	0.000
66	A	69	ILE	0	0.056	0.032	10.828	0.068	0.068	0.000	0.000	0.000	0.000
67	A	70	ILE	0	-0.007	-0.006	10.904	0.070	0.070	0.000	0.000	0.000	0.000
68	A	71	LEU	0	-0.046	-0.024	10.975	0.073	0.073	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.956	-0.977	14.334	-0.226	-0.226	0.000	0.000	0.000	0.000
70	A	73	LYS	1	0.817	0.932	16.597	0.217	0.217	0.000	0.000	0.000	0.000
71	A	74	ILE	0	-0.033	0.008	16.281	0.025	0.025	0.000	0.000	0.000	0.000
72	A	75	GLU	-1	-0.800	-0.881	18.890	-0.103	-0.103	0.000	0.000	0.000	0.000
73	A	76	THR	0	0.022	-0.024	21.100	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	77	SER	0	0.011	0.029	22.114	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.769	-0.909	20.502	-0.109	-0.109	0.000	0.000	0.000	0.000
76	A	79	LEU	0	-0.016	0.000	15.380	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	80	MET	0	-0.001	0.000	18.462	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	81	LEU	0	0.016	0.026	21.119	0.004	0.004	0.000	0.000	0.000	0.000
79	A	82	ILE	0	0.030	0.019	14.590	0.000	0.000	0.000	0.000	0.000	0.000
80	A	83	LEU	0	0.025	0.014	17.274	0.006	0.006	0.000	0.000	0.000	0.000
81	A	84	THR	0	-0.101	-0.059	18.200	0.011	0.011	0.000	0.000	0.000	0.000
82	A	85	THR	0	-0.071	-0.018	18.833	0.026	0.026	0.000	0.000	0.000	0.000
83	A	86	ILE	0	-0.069	-0.071	14.759	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.848	-0.916	15.544	-0.080	-0.080	0.000	0.000	0.000	0.000
85	A	88	SER	0	-0.047	-0.021	16.564	0.014	0.014	0.000	0.000	0.000	0.000
86	A	89	HIS	0	-0.013	-0.009	14.971	0.002	0.002	0.000	0.000	0.000	0.000
87	A	90	ILE	0	-0.031	-0.011	11.039	-0.045	-0.045	0.000	0.000	0.000	0.000
88	A	91	ASP	-1	-0.812	-0.883	11.800	0.469	0.469	0.000	0.000	0.000	0.000
89	A	92	GLY	0	0.006	0.016	10.969	0.138	0.138	0.000	0.000	0.000	0.000
90	A	93	SER	0	-0.020	-0.060	6.066	-0.224	-0.224	0.000	0.000	0.000	0.000
91	A	94	LYS	1	0.882	0.943	6.450	-1.639	-1.639	0.000	0.000	0.000	0.000
92	A	95	LEU	0	0.021	0.018	7.689	0.010	0.010	0.000	0.000	0.000	0.000
93	A	96	TYR	0	-0.101	-0.098	10.079	-0.032	-0.032	0.000	0.000	0.000	0.000
94	A	97	LEU	0	0.038	0.017	12.005	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	98	ARG	1	0.886	0.941	14.558	-0.028	-0.028	0.000	0.000	0.000	0.000
96	A	99	PHE	0	0.048	0.013	14.203	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	100	ASP	-1	-0.762	-0.871	19.423	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	101	LYS	1	0.813	0.888	23.053	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	102	GLN	0	-0.023	-0.033	24.128	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	103	TYR	0	0.059	0.012	24.886	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	104	LEU	0	-0.021	0.015	19.799	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	105	ILE	0	-0.045	-0.044	23.805	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	106	ALA	0	-0.037	-0.018	26.353	0.004	0.004	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.855	-0.922	27.336	-0.058	-0.058	0.000	0.000	0.000	0.000
105	A	108	HIS	0	-0.072	-0.018	23.964	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	109	ARG	1	0.817	0.879	23.064	0.068	0.068	0.000	0.000	0.000	0.000
107	A	110	LEU	0	-0.060	-0.023	16.642	0.004	0.004	0.000	0.000	0.000	0.000
108	A	111	VAL	0	0.012	0.009	20.580	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.012	-0.007	17.411	0.004	0.004	0.000	0.000	0.000	0.000
110	A	113	LYS	1	0.829	0.922	20.951	0.021	0.021	0.000	0.000	0.000	0.000
111	A	114	GLU	-1	-0.845	-0.942	21.555	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	115	GLY	0	-0.020	0.002	22.446	0.005	0.005	0.000	0.000	0.000	0.000
113	A	116	ASP	-1	-0.821	-0.928	19.559	0.100	0.100	0.000	0.000	0.000	0.000
114	A	117	ASP	-1	-0.869	-0.916	21.721	0.022	0.022	0.000	0.000	0.000	0.000
115	A	118	VAL	0	-0.046	-0.011	19.053	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	119	ILE	0	0.011	0.002	17.036	0.017	0.017	0.000	0.000	0.000	0.000
117	A	120	LYS	1	0.856	0.919	14.380	-0.163	-0.163	0.000	0.000	0.000	0.000
118	A	121	CYS	0	-0.017	-0.001	11.603	0.009	0.009	0.000	0.000	0.000	0.000
119	A	122	ILE	0	-0.011	0.000	8.444	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	123	ILE	0	-0.011	-0.001	4.776	-0.153	-0.123	-0.001	-0.003	-0.026	0.000
121	A	124	SER	0	-0.005	0.013	2.875	0.667	1.644	0.092	-0.315	-0.754	0.000
122	A	125	PHE	0	0.010	-0.002	2.257	-8.263	-6.789	3.607	-2.420	-2.661	-0.032
123	A	126	ASN	0	-0.065	-0.024	2.800	-0.252	1.090	0.547	-0.550	-1.338	0.003
124	A	127	THR	0	-0.025	-0.039	4.671	-0.008	0.054	-0.001	-0.013	-0.047	0.000
125	A	128	SER	0	0.044	0.028	7.723	0.115	0.115	0.000	0.000	0.000	0.000
126	A	129	LEU	0	0.051	0.078	9.823	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.759	-0.888	11.829	-0.134	-0.134	0.000	0.000	0.000	0.000
128	A	131	ASN	0	-0.025	-0.036	11.137	0.011	0.011	0.000	0.000	0.000	0.000
129	A	132	ILE	0	-0.040	-0.009	8.000	0.011	0.011	0.000	0.000	0.000	0.000
130	A	133	LYN	0	-0.014	0.003	11.443	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	134	GLU	-1	-0.802	-0.892	14.870	-0.196	-0.196	0.000	0.000	0.000	0.000
132	A	135	GLH	0	-0.050	-0.027	10.714	0.030	0.030	0.000	0.000	0.000	0.000
133	A	136	ILE	0	0.049	0.026	12.136	0.017	0.017	0.000	0.000	0.000	0.000
134	A	137	LYS	1	0.862	0.941	14.579	0.208	0.208	0.000	0.000	0.000	0.000
135	A	138	LYS	1	0.889	0.942	16.634	0.177	0.177	0.000	0.000	0.000	0.000
136	A	139	LEU	0	0.034	0.019	14.499	0.019	0.019	0.000	0.000	0.000	0.000
137	A	140	VAL	0	-0.009	-0.001	17.493	0.017	0.017	0.000	0.000	0.000	0.000
138	A	141	ASN	0	-0.035	-0.034	19.813	0.014	0.014	0.000	0.000	0.000	0.000
139	A	142	SER	0	-0.028	-0.019	19.895	0.012	0.012	0.000	0.000	0.000	0.000
140	A	143	ARG	1	0.742	0.850	18.285	0.203	0.203	0.000	0.000	0.000	0.000
141	A	144	ILE	0	-0.059	-0.005	22.564	0.019	0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASN)