FMO DATABASE

FMODB ID: 4JNRN

Calculation Name: 2ZXJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ZXJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RDT5

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	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	100
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-848107.904836
FMO2-HF: Nuclear repulsion	806304.517343
FMO2-HF: Total energy	-41803.387493
FMO2-MP2: Total energy	-41927.322025

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:133:ASN)

Summations of interaction energy for fragment #1(A:133: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.
-3.483	0.168	0.175	-1.689	-2.136	-0.002

Interaction energy analysis for fragmet #1(A:133:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : -0.007

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	135	ILE	0	-0.019	-0.001	3.836	-2.361	-0.659	-0.008	-0.985	-0.708	0.001
4	A	136	THR	0	-0.001	0.005	6.860	0.355	0.355	0.000	0.000	0.000	0.000
5	A	137	ILE	0	-0.029	-0.010	10.328	-0.115	-0.115	0.000	0.000	0.000	0.000
6	A	138	LYS	1	0.735	0.846	13.565	0.087	0.087	0.000	0.000	0.000	0.000
7	A	139	ASP	-1	-0.789	-0.885	15.520	0.098	0.098	0.000	0.000	0.000	0.000
8	A	140	ILE	0	-0.072	-0.038	12.492	0.059	0.059	0.000	0.000	0.000	0.000
9	A	141	VAL	0	0.002	0.013	7.873	-0.110	-0.110	0.000	0.000	0.000	0.000
10	A	142	ILE	0	-0.037	-0.028	6.676	0.061	0.061	0.000	0.000	0.000	0.000
11	A	143	TYR	0	0.057	0.011	5.117	-0.290	-0.290	0.000	0.000	0.000	0.000
12	A	144	PRO	0	-0.038	-0.037	2.616	-0.558	0.236	0.160	-0.244	-0.710	0.000
13	A	145	ASP	-1	-0.928	-0.951	3.500	-0.594	0.561	0.023	-0.460	-0.718	-0.003
14	A	146	ALA	0	-0.020	-0.013	6.318	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	147	TYR	0	-0.056	-0.019	8.349	-0.098	-0.098	0.000	0.000	0.000	0.000
16	A	148	SER	0	-0.005	0.000	9.432	0.030	0.030	0.000	0.000	0.000	0.000
17	A	149	ILE	0	-0.007	-0.017	9.552	0.035	0.035	0.000	0.000	0.000	0.000
18	A	150	LYS	1	0.838	0.924	11.415	-0.770	-0.770	0.000	0.000	0.000	0.000
19	A	151	LYS	1	0.832	0.900	13.719	-0.133	-0.133	0.000	0.000	0.000	0.000
20	A	152	ARG	1	0.795	0.860	16.416	-0.107	-0.107	0.000	0.000	0.000	0.000
21	A	153	GLY	0	-0.009	0.000	14.804	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	154	GLU	-1	-0.948	-0.974	15.845	0.264	0.264	0.000	0.000	0.000	0.000
23	A	155	ASP	-1	-0.869	-0.923	14.762	0.595	0.595	0.000	0.000	0.000	0.000
24	A	156	ILE	0	0.024	0.017	15.723	-0.058	-0.058	0.000	0.000	0.000	0.000
25	A	157	GLU	-1	-0.933	-0.959	16.309	0.221	0.221	0.000	0.000	0.000	0.000
26	A	158	LEU	0	-0.039	-0.011	13.539	-0.046	-0.046	0.000	0.000	0.000	0.000
27	A	159	THR	0	-0.006	-0.049	16.603	0.010	0.010	0.000	0.000	0.000	0.000
28	A	160	HIS	0	0.054	0.033	12.883	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	161	ARG	1	0.940	0.984	14.443	-0.059	-0.059	0.000	0.000	0.000	0.000
30	A	162	GLU	-1	-0.760	-0.845	16.073	0.084	0.084	0.000	0.000	0.000	0.000
31	A	163	PHE	0	0.048	0.036	7.285	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	164	GLU	-1	-0.878	-0.962	9.913	-0.169	-0.169	0.000	0.000	0.000	0.000
33	A	165	LEU	0	-0.040	-0.013	12.371	-0.026	-0.026	0.000	0.000	0.000	0.000
34	A	166	PHE	0	0.025	0.000	11.992	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	167	HIS	0	0.081	0.047	5.071	-0.077	-0.077	0.000	0.000	0.000	0.000
36	A	168	TYR	0	-0.008	-0.027	9.690	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	169	LEU	0	-0.005	-0.014	11.705	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	170	SER	0	-0.021	-0.009	9.175	-0.042	-0.042	0.000	0.000	0.000	0.000
39	A	171	LYS	1	0.864	0.936	6.583	0.154	0.154	0.000	0.000	0.000	0.000
40	A	172	HIS	1	0.781	0.897	10.042	0.097	0.097	0.000	0.000	0.000	0.000
41	A	173	MET	0	0.040	0.027	11.111	0.039	0.039	0.000	0.000	0.000	0.000
42	A	174	GLY	0	-0.023	-0.010	15.001	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	175	GLN	0	-0.029	-0.008	16.167	0.020	0.020	0.000	0.000	0.000	0.000
44	A	176	VAL	0	-0.075	-0.041	19.045	0.005	0.005	0.000	0.000	0.000	0.000
45	A	177	MET	0	0.010	0.026	16.244	0.003	0.003	0.000	0.000	0.000	0.000
46	A	178	THR	0	0.046	0.014	21.134	0.004	0.004	0.000	0.000	0.000	0.000
47	A	179	ARG	1	0.911	0.941	22.610	0.001	0.001	0.000	0.000	0.000	0.000
48	A	180	GLU	-1	-0.780	-0.896	23.629	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	181	HIS	0	0.005	0.030	18.622	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	182	LEU	0	0.030	0.013	17.684	0.000	0.000	0.000	0.000	0.000	0.000
51	A	183	LEU	0	-0.002	0.002	19.427	0.002	0.002	0.000	0.000	0.000	0.000
52	A	184	GLN	0	-0.039	-0.013	21.162	0.002	0.002	0.000	0.000	0.000	0.000
53	A	185	THR	0	-0.047	-0.037	15.377	0.002	0.002	0.000	0.000	0.000	0.000
54	A	186	VAL	0	-0.032	-0.004	14.984	0.001	0.001	0.000	0.000	0.000	0.000
55	A	187	TRP	0	-0.032	-0.036	16.989	0.006	0.006	0.000	0.000	0.000	0.000
56	A	188	GLY	0	0.006	0.022	19.761	0.006	0.006	0.000	0.000	0.000	0.000
57	A	189	TYR	0	-0.002	-0.025	18.830	0.000	0.000	0.000	0.000	0.000	0.000
58	A	190	ASP	-1	-0.910	-0.943	23.221	0.016	0.016	0.000	0.000	0.000	0.000
59	A	191	TYR	0	-0.069	-0.026	23.790	0.004	0.004	0.000	0.000	0.000	0.000
60	A	192	PHE	0	0.001	-0.004	25.634	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	193	GLY	0	-0.018	-0.002	27.640	0.000	0.000	0.000	0.000	0.000	0.000
62	A	194	ASP	-1	-0.828	-0.931	28.732	0.012	0.012	0.000	0.000	0.000	0.000
63	A	195	VAL	0	0.057	0.018	26.326	0.002	0.002	0.000	0.000	0.000	0.000
64	A	196	ARG	1	0.818	0.902	26.592	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	197	THR	0	0.027	0.019	24.058	0.004	0.004	0.000	0.000	0.000	0.000
66	A	198	VAL	0	-0.021	0.008	21.411	0.003	0.003	0.000	0.000	0.000	0.000
67	A	199	ASP	-1	-0.775	-0.872	23.043	0.005	0.005	0.000	0.000	0.000	0.000
68	A	200	VAL	0	-0.011	0.003	25.448	0.002	0.002	0.000	0.000	0.000	0.000
69	A	201	THR	0	-0.019	-0.017	19.485	0.008	0.008	0.000	0.000	0.000	0.000
70	A	202	ILE	0	0.033	0.019	19.589	0.005	0.005	0.000	0.000	0.000	0.000
71	A	203	ARG	1	0.810	0.904	21.833	-0.036	-0.036	0.000	0.000	0.000	0.000
72	A	204	ARG	1	0.900	0.939	22.460	-0.075	-0.075	0.000	0.000	0.000	0.000
73	A	205	LEU	0	0.011	0.005	16.115	0.009	0.009	0.000	0.000	0.000	0.000
74	A	206	ARG	1	0.827	0.873	20.064	0.001	0.001	0.000	0.000	0.000	0.000
75	A	207	GLU	-1	-0.828	-0.898	22.432	0.059	0.059	0.000	0.000	0.000	0.000
76	A	208	LYS	1	0.771	0.880	19.800	-0.122	-0.122	0.000	0.000	0.000	0.000
77	A	209	ILE	0	0.015	0.013	16.742	0.014	0.014	0.000	0.000	0.000	0.000
78	A	210	GLU	-1	-0.801	-0.888	19.911	0.017	0.017	0.000	0.000	0.000	0.000
79	A	211	ASP	-1	-0.783	-0.848	22.610	0.088	0.088	0.000	0.000	0.000	0.000
80	A	212	ASP	-1	-0.741	-0.850	25.223	0.028	0.028	0.000	0.000	0.000	0.000
81	A	213	PRO	0	-0.040	-0.018	25.696	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	214	SER	0	-0.135	-0.088	26.707	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	215	HIS	0	-0.081	-0.052	28.305	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	216	PRO	0	-0.072	-0.011	23.128	0.001	0.001	0.000	0.000	0.000	0.000
85	A	217	GLU	-1	-0.763	-0.869	21.287	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	218	TYR	0	-0.040	-0.033	16.448	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	219	ILE	0	0.033	0.024	17.436	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	220	VAL	0	0.041	0.034	20.056	0.011	0.011	0.000	0.000	0.000	0.000
89	A	221	THR	0	0.001	0.004	23.123	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	222	ARG	1	0.956	0.994	25.470	0.049	0.049	0.000	0.000	0.000	0.000
91	A	223	ARG	1	0.980	0.960	27.298	0.015	0.015	0.000	0.000	0.000	0.000
92	A	224	GLY	0	0.000	0.001	30.567	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	225	VAL	0	-0.018	0.000	26.391	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	226	GLY	0	0.024	0.000	24.561	0.001	0.001	0.000	0.000	0.000	0.000
95	A	227	TYR	0	-0.075	-0.045	21.088	0.003	0.003	0.000	0.000	0.000	0.000
96	A	228	PHE	0	0.017	0.007	19.033	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	229	LEU	0	0.024	0.029	13.360	0.010	0.010	0.000	0.000	0.000	0.000
98	A	230	GLN	0	-0.005	-0.001	17.369	-0.027	-0.027	0.000	0.000	0.000	0.000
99	A	231	GLN	0	0.042	-0.003	14.028	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	232	HIS	0	0.033	0.025	16.007	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:133:ASN)