FMO DATABASE

FMODB ID: 72LLK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1029280.098411
FMO2-HF: Nuclear repulsion	978946.556415
FMO2-HF: Total energy	-50333.541997
FMO2-MP2: Total energy	-50482.482201

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.
-11.808	-5.118	4.338	-3.556	-7.474	-0.009

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	0.039	0.007	3.884	-0.419	1.823	-0.008	-0.817	-1.418	0.003
4	A	10	ASP	-1	-0.839	-0.930	4.777	0.345	0.494	-0.001	-0.011	-0.137	0.000
5	A	11	ASP	-1	-0.820	-0.869	5.274	1.926	1.926	0.000	0.000	0.000	0.000
6	A	12	GLN	0	-0.049	-0.018	2.489	-13.775	-9.476	4.347	-2.728	-5.919	-0.012
7	A	13	ILE	0	0.061	0.020	5.430	0.269	0.269	0.000	0.000	0.000	0.000
8	A	14	GLY	0	0.039	0.019	6.906	0.173	0.173	0.000	0.000	0.000	0.000
9	A	15	PHE	0	-0.059	-0.027	7.276	0.136	0.136	0.000	0.000	0.000	0.000
10	A	16	ILE	0	0.073	0.041	8.814	-0.037	-0.037	0.000	0.000	0.000	0.000
11	A	17	LEU	0	0.014	0.004	11.099	0.016	0.016	0.000	0.000	0.000	0.000
12	A	18	ARG	1	0.925	0.967	10.080	-0.341	-0.341	0.000	0.000	0.000	0.000
13	A	19	GLN	0	-0.009	-0.008	12.271	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	20	ALA	0	0.010	0.010	14.878	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	21	ASN	0	0.002	-0.001	16.305	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	22	GLN	0	-0.001	-0.005	15.548	0.021	0.021	0.000	0.000	0.000	0.000
17	A	23	ARG	1	0.882	0.939	18.873	-0.099	-0.099	0.000	0.000	0.000	0.000
18	A	24	TYR	0	0.015	0.009	20.630	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	25	ALA	0	0.000	-0.010	21.805	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	26	ALA	0	0.003	0.005	23.046	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	27	LEU	0	-0.001	0.005	24.736	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	28	PHE	0	0.010	-0.011	26.344	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	29	ALA	0	-0.042	-0.024	27.520	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	30	ASN	0	-0.059	-0.034	28.268	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	31	GLY	0	0.010	0.023	30.856	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	32	ILE	0	-0.051	-0.023	32.104	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	33	GLY	0	0.021	0.023	33.859	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	34	ASN	0	0.003	-0.016	35.446	0.002	0.002	0.000	0.000	0.000	0.000
29	A	35	GLY	0	0.036	0.023	33.976	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	36	LEU	0	-0.032	-0.001	32.884	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	37	THR	0	0.001	-0.020	27.422	0.002	0.002	0.000	0.000	0.000	0.000
32	A	38	PRO	0	0.032	0.008	24.754	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	39	THR	0	0.033	0.013	24.823	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	40	GLN	0	0.030	0.011	27.532	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	41	TRP	0	0.035	0.029	30.262	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	42	ALA	0	0.008	0.006	28.127	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	43	ALA	0	-0.014	-0.007	30.257	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	44	LEU	0	0.005	0.008	32.645	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	45	VAL	0	0.004	-0.004	32.986	0.000	0.000	0.000	0.000	0.000	0.000
40	A	46	ARG	1	0.812	0.891	29.644	0.030	0.030	0.000	0.000	0.000	0.000
41	A	47	LEU	0	-0.017	-0.012	34.680	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	48	GLY	0	-0.023	-0.009	37.719	0.001	0.001	0.000	0.000	0.000	0.000
43	A	49	GLU	-1	-0.886	-0.915	34.224	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	50	THR	0	-0.049	-0.048	36.653	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	51	GLY	0	0.020	0.033	39.496	0.000	0.000	0.000	0.000	0.000	0.000
46	A	52	PRO	0	-0.021	-0.012	40.707	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	53	CYS	0	0.023	0.017	36.629	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	54	PRO	0	0.021	0.019	37.620	0.001	0.001	0.000	0.000	0.000	0.000
49	A	55	GLN	0	0.068	0.040	34.973	0.000	0.000	0.000	0.000	0.000	0.000
50	A	56	ASN	0	0.028	-0.010	32.750	0.002	0.002	0.000	0.000	0.000	0.000
51	A	57	GLN	0	-0.027	-0.012	32.096	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	58	LEU	0	0.074	0.031	32.847	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	59	GLY	0	0.032	0.031	29.815	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	60	ARG	1	0.943	0.968	28.278	0.059	0.059	0.000	0.000	0.000	0.000
55	A	61	LEU	0	0.004	0.020	28.583	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	62	THR	0	-0.047	-0.048	28.123	0.003	0.003	0.000	0.000	0.000	0.000
57	A	63	ALA	0	-0.005	0.009	22.878	0.002	0.002	0.000	0.000	0.000	0.000
58	A	64	MET	0	-0.051	-0.014	23.611	0.002	0.002	0.000	0.000	0.000	0.000
59	A	65	ASP	-1	-0.733	-0.863	24.918	-0.040	-0.040	0.000	0.000	0.000	0.000
60	A	66	ALA	0	-0.005	0.003	26.630	0.006	0.006	0.000	0.000	0.000	0.000
61	A	67	ALA	0	0.020	0.007	28.218	0.005	0.005	0.000	0.000	0.000	0.000
62	A	68	THR	0	-0.056	-0.048	25.092	0.007	0.007	0.000	0.000	0.000	0.000
63	A	69	ILE	0	-0.016	-0.008	27.942	0.005	0.005	0.000	0.000	0.000	0.000
64	A	70	LYS	1	0.814	0.899	30.601	0.015	0.015	0.000	0.000	0.000	0.000
65	A	71	GLY	0	0.068	0.038	31.381	0.003	0.003	0.000	0.000	0.000	0.000
66	A	72	VAL	0	-0.070	-0.025	28.834	0.005	0.005	0.000	0.000	0.000	0.000
67	A	73	VAL	0	0.053	0.024	31.843	0.003	0.003	0.000	0.000	0.000	0.000
68	A	74	GLU	-1	-0.780	-0.881	35.291	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	75	ARG	1	0.803	0.880	28.717	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	76	LEU	0	0.014	0.012	34.310	0.002	0.002	0.000	0.000	0.000	0.000
71	A	77	ASP	-1	-0.820	-0.889	37.471	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	78	LYS	1	0.917	0.965	37.363	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	79	ARG	1	0.773	0.868	36.790	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	80	GLY	0	0.035	0.027	41.270	0.000	0.000	0.000	0.000	0.000	0.000
75	A	81	LEU	0	-0.046	-0.019	37.971	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	82	ILE	0	-0.040	-0.016	38.387	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	83	GLN	0	-0.005	0.012	41.712	0.001	0.001	0.000	0.000	0.000	0.000
78	A	84	ARG	1	0.812	0.870	38.874	0.008	0.008	0.000	0.000	0.000	0.000
79	A	85	SER	0	0.020	0.022	44.471	0.001	0.001	0.000	0.000	0.000	0.000
80	A	86	ALA	0	0.018	0.005	45.580	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	87	ASP	-1	-0.822	-0.909	43.810	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	88	PRO	0	-0.034	-0.014	46.452	0.000	0.000	0.000	0.000	0.000	0.000
83	A	89	ASP	-1	-0.882	-0.933	46.831	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	90	ASP	-1	-0.843	-0.899	44.381	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	91	GLY	0	0.051	0.020	46.639	0.000	0.000	0.000	0.000	0.000	0.000
86	A	92	ARG	1	0.778	0.870	42.544	0.026	0.026	0.000	0.000	0.000	0.000
87	A	93	ARG	1	0.797	0.900	38.730	0.029	0.029	0.000	0.000	0.000	0.000
88	A	94	LEU	0	0.017	-0.002	42.272	0.001	0.001	0.000	0.000	0.000	0.000
89	A	95	LEU	0	-0.039	-0.015	41.204	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	96	VAL	0	-0.011	-0.020	37.957	0.002	0.002	0.000	0.000	0.000	0.000
91	A	97	SER	0	0.036	0.015	40.665	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	98	LEU	0	0.017	0.014	39.125	0.001	0.001	0.000	0.000	0.000	0.000
93	A	99	SER	0	-0.004	-0.002	42.062	0.000	0.000	0.000	0.000	0.000	0.000
94	A	100	PRO	0	0.020	-0.004	44.522	0.001	0.001	0.000	0.000	0.000	0.000
95	A	101	ALA	0	0.034	0.021	44.988	0.001	0.001	0.000	0.000	0.000	0.000
96	A	102	GLY	0	0.071	0.027	41.246	0.001	0.001	0.000	0.000	0.000	0.000
97	A	103	ARG	1	0.821	0.898	41.033	0.004	0.004	0.000	0.000	0.000	0.000
98	A	104	ALA	0	0.003	0.001	42.983	0.001	0.001	0.000	0.000	0.000	0.000
99	A	105	GLU	-1	-0.787	-0.882	38.488	0.012	0.012	0.000	0.000	0.000	0.000
100	A	106	LEU	0	-0.034	-0.012	36.892	0.001	0.001	0.000	0.000	0.000	0.000
101	A	107	GLU	-1	-0.838	-0.937	39.163	0.002	0.002	0.000	0.000	0.000	0.000
102	A	108	ALA	0	-0.029	-0.003	41.509	0.001	0.001	0.000	0.000	0.000	0.000
103	A	109	GLY	0	0.027	0.018	37.363	0.002	0.002	0.000	0.000	0.000	0.000
104	A	110	LEU	0	-0.047	-0.028	36.369	0.002	0.002	0.000	0.000	0.000	0.000
105	A	111	ALA	0	-0.031	-0.016	36.495	0.001	0.001	0.000	0.000	0.000	0.000
106	A	112	ALA	0	0.076	0.039	35.137	0.002	0.002	0.000	0.000	0.000	0.000
107	A	113	ALA	0	0.005	0.001	32.098	0.003	0.003	0.000	0.000	0.000	0.000
108	A	114	ARG	1	0.924	0.963	31.434	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	115	GLU	-1	-0.756	-0.847	32.310	0.042	0.042	0.000	0.000	0.000	0.000
110	A	116	ILE	0	0.011	0.009	27.707	0.004	0.004	0.000	0.000	0.000	0.000
111	A	117	ASN	0	-0.054	-0.022	26.744	0.005	0.005	0.000	0.000	0.000	0.000
112	A	118	ARG	1	0.894	0.929	27.781	-0.041	-0.041	0.000	0.000	0.000	0.000
113	A	119	GLN	0	-0.056	-0.036	28.872	0.008	0.008	0.000	0.000	0.000	0.000
114	A	120	ALA	0	-0.031	-0.026	23.988	0.009	0.009	0.000	0.000	0.000	0.000
115	A	121	LEU	0	-0.013	-0.012	23.658	0.010	0.010	0.000	0.000	0.000	0.000
116	A	122	ALA	0	-0.006	0.007	25.848	0.003	0.003	0.000	0.000	0.000	0.000
117	A	123	PRO	0	-0.066	-0.034	23.503	0.001	0.001	0.000	0.000	0.000	0.000
118	A	124	LEU	0	0.007	0.030	22.144	0.008	0.008	0.000	0.000	0.000	0.000
119	A	125	SER	0	-0.003	-0.030	26.367	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	126	LEU	0	0.016	-0.014	28.533	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	127	GLN	0	0.050	0.022	29.902	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.785	-0.850	24.802	0.084	0.084	0.000	0.000	0.000	0.000
123	A	129	GLN	0	-0.049	-0.043	24.735	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	130	GLU	-1	-0.928	-0.943	26.113	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	131	THR	0	0.028	0.007	23.228	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	132	LEU	0	-0.023	-0.008	18.948	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	133	ARG	1	0.894	0.948	21.435	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	134	GLY	0	0.044	0.028	23.386	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	135	LEU	0	-0.059	-0.050	18.747	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	136	LEU	0	-0.002	-0.002	17.054	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	137	ALA	0	0.012	0.006	19.440	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	138	ARG	1	0.883	0.944	20.502	0.093	0.093	0.000	0.000	0.000	0.000
133	A	139	LEU	0	-0.039	-0.012	14.451	-0.033	-0.033	0.000	0.000	0.000	0.000
134	A	140	ILE	0	-0.044	0.001	16.609	-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:7:TYR)