FMO DATABASE

FMODB ID: 94JJ2

Calculation Name: 2NNN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NNN

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I3B8

Base Structure: X-ray

Registration Date: 2023-09-20

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	134
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1024868.854528
FMO2-HF: Nuclear repulsion	974536.238814
FMO2-HF: Total energy	-50332.615714
FMO2-MP2: Total energy	-50481.585323

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:7:TYR)

Summations of interaction energy for fragment #1(A:7:TYR)

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.
-4.212	1.505	1.527	-2.182	-5.061	-0.002

Interaction energy analysis for fragmet #1(A:7:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.017

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	9	LEU	0	0.033	0.005	3.811	-0.105	2.026	-0.019	-0.702	-1.409	0.004
4	A	10	ASP	-1	-0.892	-0.974	5.579	0.648	0.805	-0.001	-0.006	-0.150	0.000
5	A	11	ASP	-1	-0.808	-0.868	5.007	2.658	2.658	0.000	0.000	0.000	0.000
6	A	12	GLN	0	-0.087	-0.037	2.790	-5.688	-2.259	1.547	-1.474	-3.502	-0.006
7	A	13	ILE	0	0.079	0.023	5.649	-0.291	-0.291	0.000	0.000	0.000	0.000
8	A	14	GLY	0	0.019	0.010	7.357	-0.191	-0.191	0.000	0.000	0.000	0.000
9	A	15	PHE	0	-0.047	-0.016	7.013	-0.350	-0.350	0.000	0.000	0.000	0.000
10	A	16	ILE	0	0.064	0.032	8.877	-0.240	-0.240	0.000	0.000	0.000	0.000
11	A	17	LEU	0	0.001	0.000	11.594	-0.134	-0.134	0.000	0.000	0.000	0.000
12	A	18	ARG	1	0.945	0.977	9.435	-0.164	-0.164	0.000	0.000	0.000	0.000
13	A	19	GLN	0	-0.010	-0.007	12.279	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	20	ALA	0	0.026	0.020	15.065	-0.052	-0.052	0.000	0.000	0.000	0.000
15	A	21	ASN	0	-0.009	-0.006	16.720	-0.031	-0.031	0.000	0.000	0.000	0.000
16	A	22	GLN	0	-0.010	-0.016	15.330	-0.039	-0.039	0.000	0.000	0.000	0.000
17	A	23	ARG	1	0.863	0.931	18.927	-0.219	-0.219	0.000	0.000	0.000	0.000
18	A	24	TYR	0	0.016	0.008	21.086	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	25	ALA	0	-0.011	-0.021	21.993	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	26	ALA	0	-0.004	0.004	23.288	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	27	LEU	0	-0.008	-0.001	25.067	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	28	PHE	0	0.007	-0.011	26.757	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	29	ALA	0	-0.017	-0.015	27.689	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	30	ASN	0	-0.046	-0.020	28.524	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	31	GLY	0	0.008	0.008	31.069	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	32	ILE	0	-0.066	-0.017	32.248	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	33	GLY	0	0.015	0.010	34.070	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	34	ASN	0	0.073	0.028	35.562	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	35	GLY	0	-0.003	-0.007	34.452	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	36	LEU	0	-0.028	0.005	33.254	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	37	THR	0	0.017	-0.005	27.689	0.003	0.003	0.000	0.000	0.000	0.000
32	A	38	PRO	0	0.041	0.016	25.144	0.000	0.000	0.000	0.000	0.000	0.000
33	A	39	THR	0	0.017	-0.002	25.347	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	40	GLN	0	0.017	-0.008	28.184	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	41	TRP	0	0.059	0.043	31.057	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	42	ALA	0	0.001	0.004	28.970	0.000	0.000	0.000	0.000	0.000	0.000
37	A	43	ALA	0	-0.014	-0.010	31.086	0.000	0.000	0.000	0.000	0.000	0.000
38	A	44	LEU	0	0.008	0.014	33.160	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	45	VAL	0	0.026	-0.001	33.783	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	46	ARG	1	0.854	0.929	30.399	-0.104	-0.104	0.000	0.000	0.000	0.000
41	A	47	LEU	0	-0.001	-0.012	35.440	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	48	GLY	0	-0.038	-0.010	38.466	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	49	GLU	-1	-0.963	-0.984	35.142	0.091	0.091	0.000	0.000	0.000	0.000
44	A	50	THR	0	-0.065	-0.040	37.384	0.000	0.000	0.000	0.000	0.000	0.000
45	A	51	GLY	0	0.023	0.035	40.342	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	52	PRO	0	0.006	-0.005	41.572	0.002	0.002	0.000	0.000	0.000	0.000
47	A	53	CYS	0	0.006	0.019	37.693	0.002	0.002	0.000	0.000	0.000	0.000
48	A	54	PRO	0	0.036	0.033	38.284	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	55	GLN	0	0.074	0.035	35.006	0.003	0.003	0.000	0.000	0.000	0.000
50	A	56	ASN	0	0.034	-0.005	33.407	0.003	0.003	0.000	0.000	0.000	0.000
51	A	57	GLN	0	-0.034	-0.011	32.798	0.005	0.005	0.000	0.000	0.000	0.000
52	A	58	LEU	0	0.060	0.025	33.665	0.006	0.006	0.000	0.000	0.000	0.000
53	A	59	GLY	0	0.005	0.003	30.589	0.006	0.006	0.000	0.000	0.000	0.000
54	A	60	ARG	1	0.931	0.964	29.173	-0.073	-0.073	0.000	0.000	0.000	0.000
55	A	61	LEU	0	0.019	0.025	29.725	0.007	0.007	0.000	0.000	0.000	0.000
56	A	62	THR	0	-0.068	-0.042	28.779	0.005	0.005	0.000	0.000	0.000	0.000
57	A	63	ALA	0	0.015	0.020	23.665	0.003	0.003	0.000	0.000	0.000	0.000
58	A	64	MET	0	-0.063	-0.028	24.520	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	65	ASP	-1	-0.829	-0.911	25.033	0.059	0.059	0.000	0.000	0.000	0.000
60	A	66	ALA	0	-0.019	0.000	27.198	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	67	ALA	0	0.042	0.009	27.827	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	68	THR	0	0.023	-0.002	24.997	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	69	ILE	0	0.007	-0.009	28.054	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	70	LYS	1	0.901	0.966	30.991	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	71	GLY	0	0.091	0.047	31.566	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	72	VAL	0	-0.069	-0.035	29.438	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	73	VAL	0	0.044	0.026	32.224	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	74	GLU	-1	-0.894	-0.950	35.463	0.015	0.015	0.000	0.000	0.000	0.000
69	A	75	ARG	1	0.797	0.896	28.707	-0.035	-0.035	0.000	0.000	0.000	0.000
70	A	76	LEU	0	0.020	0.001	34.933	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	77	ASP	-1	-0.826	-0.898	37.440	0.022	0.022	0.000	0.000	0.000	0.000
72	A	78	LYS	1	0.938	0.984	36.103	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	79	ARG	1	0.847	0.927	36.548	-0.034	-0.034	0.000	0.000	0.000	0.000
74	A	80	GLY	0	0.038	0.028	41.278	0.001	0.001	0.000	0.000	0.000	0.000
75	A	81	LEU	0	-0.042	-0.027	38.538	0.002	0.002	0.000	0.000	0.000	0.000
76	A	82	ILE	0	-0.031	-0.010	38.967	0.003	0.003	0.000	0.000	0.000	0.000
77	A	83	GLN	0	0.013	0.006	42.265	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	84	ARG	1	0.852	0.899	39.024	-0.023	-0.023	0.000	0.000	0.000	0.000
79	A	85	SER	0	0.011	-0.001	45.048	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	86	ALA	0	0.010	0.006	46.433	0.002	0.002	0.000	0.000	0.000	0.000
81	A	87	ASP	-1	-0.850	-0.946	44.984	0.038	0.038	0.000	0.000	0.000	0.000
82	A	88	PRO	0	-0.024	-0.013	47.268	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	89	ASP	-1	-0.912	-0.939	47.807	0.035	0.035	0.000	0.000	0.000	0.000
84	A	90	ASP	-1	-0.970	-0.999	46.011	0.028	0.028	0.000	0.000	0.000	0.000
85	A	91	GLY	0	0.072	0.046	47.423	0.000	0.000	0.000	0.000	0.000	0.000
86	A	92	ARG	1	0.902	0.961	42.432	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	93	ARG	1	0.849	0.923	39.038	-0.042	-0.042	0.000	0.000	0.000	0.000
88	A	94	LEU	0	0.003	0.002	42.818	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	95	LEU	0	-0.043	-0.012	42.352	0.003	0.003	0.000	0.000	0.000	0.000
90	A	96	VAL	0	-0.030	-0.030	38.825	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	97	SER	0	0.056	0.019	41.544	0.004	0.004	0.000	0.000	0.000	0.000
92	A	98	LEU	0	0.015	0.008	39.392	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	99	SER	0	-0.028	0.002	42.982	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	100	PRO	0	0.039	0.012	45.390	0.002	0.002	0.000	0.000	0.000	0.000
95	A	101	ALA	0	0.041	0.020	45.724	0.002	0.002	0.000	0.000	0.000	0.000
96	A	102	GLY	0	0.049	0.019	42.027	0.001	0.001	0.000	0.000	0.000	0.000
97	A	103	ARG	1	0.892	0.954	41.727	-0.050	-0.050	0.000	0.000	0.000	0.000
98	A	104	ALA	0	0.006	-0.002	43.795	0.002	0.002	0.000	0.000	0.000	0.000
99	A	105	GLU	-1	-0.896	-0.952	39.121	0.043	0.043	0.000	0.000	0.000	0.000
100	A	106	LEU	0	-0.038	-0.018	37.738	0.003	0.003	0.000	0.000	0.000	0.000
101	A	107	GLU	-1	-0.904	-0.975	39.951	0.062	0.062	0.000	0.000	0.000	0.000
102	A	108	ALA	0	-0.038	-0.010	42.417	0.002	0.002	0.000	0.000	0.000	0.000
103	A	109	GLY	0	0.009	0.011	38.112	0.000	0.000	0.000	0.000	0.000	0.000
104	A	110	LEU	0	-0.035	-0.015	37.128	0.007	0.007	0.000	0.000	0.000	0.000
105	A	111	ALA	0	-0.014	-0.010	37.169	0.006	0.006	0.000	0.000	0.000	0.000
106	A	112	ALA	0	0.100	0.053	35.521	0.005	0.005	0.000	0.000	0.000	0.000
107	A	113	ALA	0	0.016	0.011	32.869	0.007	0.007	0.000	0.000	0.000	0.000
108	A	114	ARG	1	0.914	0.953	32.375	-0.074	-0.074	0.000	0.000	0.000	0.000
109	A	115	GLU	-1	-0.756	-0.848	33.324	0.106	0.106	0.000	0.000	0.000	0.000
110	A	116	ILE	0	-0.020	0.002	28.457	0.008	0.008	0.000	0.000	0.000	0.000
111	A	117	ASN	0	-0.065	-0.031	28.026	0.012	0.012	0.000	0.000	0.000	0.000
112	A	118	ARG	1	0.903	0.938	28.708	-0.097	-0.097	0.000	0.000	0.000	0.000
113	A	119	GLN	0	-0.054	-0.042	29.216	0.012	0.012	0.000	0.000	0.000	0.000
114	A	120	ALA	0	-0.028	-0.020	24.719	0.012	0.012	0.000	0.000	0.000	0.000
115	A	121	LEU	0	-0.007	-0.001	24.404	0.022	0.022	0.000	0.000	0.000	0.000
116	A	122	ALA	0	0.011	0.013	26.415	0.007	0.007	0.000	0.000	0.000	0.000
117	A	123	PRO	0	-0.083	-0.039	23.994	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	124	LEU	0	0.027	0.031	22.413	0.016	0.016	0.000	0.000	0.000	0.000
119	A	125	SER	0	0.007	0.010	26.569	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	126	LEU	0	0.016	-0.016	28.763	0.009	0.009	0.000	0.000	0.000	0.000
121	A	127	GLN	0	0.041	0.018	29.948	0.006	0.006	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.801	-0.896	24.587	0.270	0.270	0.000	0.000	0.000	0.000
123	A	129	GLN	0	-0.078	-0.046	25.012	0.010	0.010	0.000	0.000	0.000	0.000
124	A	130	GLU	-1	-0.984	-0.979	25.929	0.199	0.199	0.000	0.000	0.000	0.000
125	A	131	THR	0	0.041	0.023	22.927	0.006	0.006	0.000	0.000	0.000	0.000
126	A	132	LEU	0	-0.010	-0.004	19.269	0.015	0.015	0.000	0.000	0.000	0.000
127	A	133	ARG	1	0.945	0.968	21.780	-0.170	-0.170	0.000	0.000	0.000	0.000
128	A	134	GLY	0	0.041	0.029	23.729	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	135	LEU	0	-0.043	-0.043	19.277	0.000	0.000	0.000	0.000	0.000	0.000
130	A	136	LEU	0	0.011	-0.003	17.080	0.016	0.016	0.000	0.000	0.000	0.000
131	A	137	ALA	0	0.002	0.009	19.758	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	138	ARG	1	0.901	0.951	20.389	-0.295	-0.295	0.000	0.000	0.000	0.000
133	A	139	LEU	0	-0.052	-0.018	14.150	0.015	0.015	0.000	0.000	0.000	0.000
134	A	140	ILE	0	-0.057	-0.004	17.233	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:TYR)