FMO DATABASE

FMODB ID: MVGGZ

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:

Apendix: None

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	134
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1025788.150088
FMO2-HF: Nuclear repulsion	975454.84463
FMO2-HF: Total energy	-50333.305457
FMO2-MP2: Total energy	-50482.242601

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.
-6.883	-0.792	2.772	-2.531	-6.332	0.001

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 : -0.027 / q_NPA : -0.020

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	0.046	0.007	3.811	-0.388	1.783	-0.017	-0.718	-1.436	0.004
4	A	10	ASP	-1	-0.867	-0.950	5.250	0.654	0.807	-0.001	-0.008	-0.144	0.000
5	A	11	ASP	-1	-0.809	-0.863	4.991	2.252	2.252	0.000	0.000	0.000	0.000
6	A	12	GLN	0	-0.080	-0.031	2.636	-8.871	-5.104	2.790	-1.805	-4.752	-0.003
7	A	13	ILE	0	0.076	0.022	5.800	0.111	0.111	0.000	0.000	0.000	0.000
8	A	14	GLY	0	0.019	0.011	6.890	0.103	0.103	0.000	0.000	0.000	0.000
9	A	15	PHE	0	-0.041	-0.020	6.975	0.077	0.077	0.000	0.000	0.000	0.000
10	A	16	ILE	0	0.065	0.036	8.582	-0.087	-0.087	0.000	0.000	0.000	0.000
11	A	17	LEU	0	-0.002	-0.002	11.047	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	18	ARG	1	0.936	0.969	9.811	-0.495	-0.495	0.000	0.000	0.000	0.000
13	A	19	GLN	0	0.000	0.001	12.355	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	20	ALA	0	0.023	0.017	14.873	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	21	ASN	0	-0.014	-0.005	16.228	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	22	GLN	0	0.000	-0.011	15.330	0.018	0.018	0.000	0.000	0.000	0.000
17	A	23	ARG	1	0.875	0.936	18.818	-0.158	-0.158	0.000	0.000	0.000	0.000
18	A	24	TYR	0	0.014	0.010	20.726	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	25	ALA	0	-0.009	-0.019	21.719	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	26	ALA	0	-0.002	0.006	23.186	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	27	LEU	0	-0.004	-0.004	24.997	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	28	PHE	0	0.014	-0.003	26.441	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	29	ALA	0	-0.025	-0.017	27.529	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	30	ASN	0	-0.047	-0.021	28.751	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	31	GLY	0	0.014	0.014	30.874	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	32	ILE	0	-0.063	-0.019	31.907	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	33	GLY	0	0.015	0.011	33.706	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	34	ASN	0	0.072	0.028	35.266	0.001	0.001	0.000	0.000	0.000	0.000
29	A	35	GLY	0	0.014	0.004	34.393	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	36	LEU	0	-0.038	0.005	32.825	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	37	THR	0	0.004	-0.016	27.406	0.003	0.003	0.000	0.000	0.000	0.000
32	A	38	PRO	0	0.043	0.010	24.724	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	39	THR	0	0.019	0.003	24.798	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	40	GLN	0	0.017	0.001	27.541	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	41	TRP	0	0.052	0.039	30.440	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	42	ALA	0	0.000	0.005	28.214	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	43	ALA	0	-0.010	-0.006	30.310	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	44	LEU	0	0.005	0.012	32.371	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	45	VAL	0	0.003	-0.008	32.943	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	46	ARG	1	0.813	0.890	29.590	0.012	0.012	0.000	0.000	0.000	0.000
41	A	47	LEU	0	-0.006	-0.015	34.522	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	48	GLY	0	-0.033	-0.010	37.597	0.000	0.000	0.000	0.000	0.000	0.000
43	A	49	GLU	-1	-0.909	-0.939	34.139	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	50	THR	0	-0.066	-0.043	36.426	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	51	GLY	0	0.024	0.037	39.390	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	52	PRO	0	-0.005	-0.008	40.619	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	53	CYS	0	-0.003	0.013	36.490	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	54	PRO	0	0.052	0.040	37.350	0.001	0.001	0.000	0.000	0.000	0.000
49	A	55	GLN	0	0.071	0.032	34.414	0.001	0.001	0.000	0.000	0.000	0.000
50	A	56	ASN	0	0.033	-0.003	32.510	0.002	0.002	0.000	0.000	0.000	0.000
51	A	57	GLN	0	-0.026	-0.010	31.821	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	58	LEU	0	0.072	0.029	32.640	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	59	GLY	0	0.009	0.012	29.690	0.001	0.001	0.000	0.000	0.000	0.000
54	A	60	ARG	1	0.925	0.961	28.166	0.052	0.052	0.000	0.000	0.000	0.000
55	A	61	LEU	0	0.013	0.025	28.737	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	62	THR	0	-0.057	-0.043	27.798	0.004	0.004	0.000	0.000	0.000	0.000
57	A	63	ALA	0	0.005	0.015	22.666	0.003	0.003	0.000	0.000	0.000	0.000
58	A	64	MET	0	-0.069	-0.032	23.607	0.005	0.005	0.000	0.000	0.000	0.000
59	A	65	ASP	-1	-0.796	-0.911	24.461	-0.042	-0.042	0.000	0.000	0.000	0.000
60	A	66	ALA	0	0.008	0.014	26.372	0.007	0.007	0.000	0.000	0.000	0.000
61	A	67	ALA	0	0.036	0.013	27.364	0.005	0.005	0.000	0.000	0.000	0.000
62	A	68	THR	0	-0.018	-0.016	24.340	0.007	0.007	0.000	0.000	0.000	0.000
63	A	69	ILE	0	-0.011	-0.016	27.513	0.006	0.006	0.000	0.000	0.000	0.000
64	A	70	LYS	1	0.832	0.913	30.292	0.008	0.008	0.000	0.000	0.000	0.000
65	A	71	GLY	0	0.073	0.038	31.120	0.002	0.002	0.000	0.000	0.000	0.000
66	A	72	VAL	0	-0.069	-0.027	28.827	0.005	0.005	0.000	0.000	0.000	0.000
67	A	73	VAL	0	0.046	0.025	31.761	0.003	0.003	0.000	0.000	0.000	0.000
68	A	74	GLU	-1	-0.800	-0.884	35.021	0.000	0.000	0.000	0.000	0.000	0.000
69	A	75	ARG	1	0.813	0.894	28.365	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	76	LEU	0	0.026	0.008	34.038	0.002	0.002	0.000	0.000	0.000	0.000
71	A	77	ASP	-1	-0.816	-0.882	37.017	0.005	0.005	0.000	0.000	0.000	0.000
72	A	78	LYS	1	0.938	0.978	36.906	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	79	ARG	1	0.770	0.866	36.605	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	80	GLY	0	0.024	0.022	41.033	0.001	0.001	0.000	0.000	0.000	0.000
75	A	81	LEU	0	-0.051	-0.028	37.950	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	82	ILE	0	-0.044	-0.023	38.276	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	83	GLN	0	0.008	0.004	41.614	0.000	0.000	0.000	0.000	0.000	0.000
78	A	84	ARG	1	0.834	0.884	38.905	0.000	0.000	0.000	0.000	0.000	0.000
79	A	85	SER	0	0.010	0.004	44.300	0.001	0.001	0.000	0.000	0.000	0.000
80	A	86	ALA	0	0.010	0.001	45.574	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	87	ASP	-1	-0.818	-0.921	43.532	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	88	PRO	0	-0.027	-0.010	46.319	0.000	0.000	0.000	0.000	0.000	0.000
83	A	89	ASP	-1	-0.899	-0.934	46.778	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	90	ASP	-1	-0.865	-0.935	44.508	-0.022	-0.022	0.000	0.000	0.000	0.000
85	A	91	GLY	0	0.065	0.044	46.482	0.000	0.000	0.000	0.000	0.000	0.000
86	A	92	ARG	1	0.798	0.893	42.050	0.023	0.023	0.000	0.000	0.000	0.000
87	A	93	ARG	1	0.802	0.893	38.370	0.023	0.023	0.000	0.000	0.000	0.000
88	A	94	LEU	0	0.009	0.008	42.085	0.002	0.002	0.000	0.000	0.000	0.000
89	A	95	LEU	0	-0.033	-0.011	41.460	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	96	VAL	0	-0.032	-0.030	37.888	0.002	0.002	0.000	0.000	0.000	0.000
91	A	97	SER	0	0.041	0.014	40.713	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	98	LEU	0	0.035	0.023	39.004	0.001	0.001	0.000	0.000	0.000	0.000
93	A	99	SER	0	-0.019	0.000	42.211	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	100	PRO	0	0.051	0.015	44.679	0.001	0.001	0.000	0.000	0.000	0.000
95	A	101	ALA	0	0.029	0.017	45.256	0.001	0.001	0.000	0.000	0.000	0.000
96	A	102	GLY	0	0.059	0.020	41.417	0.002	0.002	0.000	0.000	0.000	0.000
97	A	103	ARG	1	0.836	0.919	41.052	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	104	ALA	0	0.004	-0.003	43.098	0.001	0.001	0.000	0.000	0.000	0.000
99	A	105	GLU	-1	-0.834	-0.909	38.701	0.026	0.026	0.000	0.000	0.000	0.000
100	A	106	LEU	0	-0.024	-0.011	36.983	0.002	0.002	0.000	0.000	0.000	0.000
101	A	107	GLU	-1	-0.840	-0.938	39.288	0.016	0.016	0.000	0.000	0.000	0.000
102	A	108	ALA	0	-0.040	-0.009	41.802	0.002	0.002	0.000	0.000	0.000	0.000
103	A	109	GLY	0	0.018	0.015	37.545	0.003	0.003	0.000	0.000	0.000	0.000
104	A	110	LEU	0	-0.047	-0.018	36.552	0.003	0.003	0.000	0.000	0.000	0.000
105	A	111	ALA	0	-0.021	-0.016	36.536	0.002	0.002	0.000	0.000	0.000	0.000
106	A	112	ALA	0	0.101	0.054	35.193	0.003	0.003	0.000	0.000	0.000	0.000
107	A	113	ALA	0	0.012	0.011	32.298	0.004	0.004	0.000	0.000	0.000	0.000
108	A	114	ARG	1	0.921	0.952	31.757	-0.025	-0.025	0.000	0.000	0.000	0.000
109	A	115	GLU	-1	-0.762	-0.850	32.786	0.068	0.068	0.000	0.000	0.000	0.000
110	A	116	ILE	0	-0.023	0.000	27.948	0.006	0.006	0.000	0.000	0.000	0.000
111	A	117	ASN	0	-0.060	-0.030	27.200	0.007	0.007	0.000	0.000	0.000	0.000
112	A	118	ARG	1	0.904	0.932	28.289	-0.066	-0.066	0.000	0.000	0.000	0.000
113	A	119	GLN	0	-0.049	-0.034	28.897	0.011	0.011	0.000	0.000	0.000	0.000
114	A	120	ALA	0	-0.032	-0.024	24.288	0.013	0.013	0.000	0.000	0.000	0.000
115	A	121	LEU	0	-0.011	-0.005	24.170	0.014	0.014	0.000	0.000	0.000	0.000
116	A	122	ALA	0	0.011	0.015	26.229	0.004	0.004	0.000	0.000	0.000	0.000
117	A	123	PRO	0	-0.083	-0.038	23.952	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	124	LEU	0	0.014	0.026	22.406	0.011	0.011	0.000	0.000	0.000	0.000
119	A	125	SER	0	-0.001	-0.024	26.561	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	126	LEU	0	0.007	-0.021	28.818	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	127	GLN	0	0.045	0.020	29.965	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.777	-0.851	24.742	0.128	0.128	0.000	0.000	0.000	0.000
123	A	129	GLN	0	-0.079	-0.051	25.020	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	130	GLU	-1	-0.972	-0.976	25.932	0.024	0.024	0.000	0.000	0.000	0.000
125	A	131	THR	0	0.046	0.026	22.930	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	132	LEU	0	-0.018	-0.003	19.305	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	133	ARG	1	0.951	0.966	21.739	-0.056	-0.056	0.000	0.000	0.000	0.000
128	A	134	GLY	0	0.036	0.031	23.659	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	135	LEU	0	-0.046	-0.044	19.016	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	136	LEU	0	0.002	-0.004	17.168	-0.025	-0.025	0.000	0.000	0.000	0.000
131	A	137	ALA	0	0.000	0.007	19.687	-0.020	-0.020	0.000	0.000	0.000	0.000
132	A	138	ARG	1	0.893	0.949	20.220	0.048	0.048	0.000	0.000	0.000	0.000
133	A	139	LEU	0	-0.051	-0.017	14.403	-0.029	-0.029	0.000	0.000	0.000	0.000
134	A	140	ILE	0	-0.047	0.000	16.839	-0.020	-0.020	0.000	0.000	0.000	0.000

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