FMO DATABASE

FMODB ID: 5J9ZZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-849054.007647
FMO2-HF: Nuclear repulsion	807250.311655
FMO2-HF: Total energy	-41803.695993
FMO2-MP2: Total energy	-41927.610527

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.
-10.646	-5.623	1.832	-3.077	-3.779	-0.022

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 : 0.011 / 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	-0.034	-0.016	3.871	-2.042	-0.725	-0.010	-0.728	-0.580	0.002
4	A	136	THR	0	-0.006	0.001	6.895	0.310	0.310	0.000	0.000	0.000	0.000
5	A	137	ILE	0	-0.036	-0.026	10.204	-0.130	-0.130	0.000	0.000	0.000	0.000
6	A	138	LYS	1	0.761	0.861	13.602	0.102	0.102	0.000	0.000	0.000	0.000
7	A	139	ASP	-1	-0.788	-0.882	15.376	0.093	0.093	0.000	0.000	0.000	0.000
8	A	140	ILE	0	-0.074	-0.026	12.678	0.055	0.055	0.000	0.000	0.000	0.000
9	A	141	VAL	0	-0.011	0.001	8.082	-0.090	-0.090	0.000	0.000	0.000	0.000
10	A	142	ILE	0	-0.026	-0.014	7.067	0.054	0.054	0.000	0.000	0.000	0.000
11	A	143	TYR	0	0.018	-0.015	5.250	-0.522	-0.522	0.000	0.000	0.000	0.000
12	A	144	PRO	0	-0.019	-0.019	2.861	-0.661	0.207	0.142	-0.268	-0.742	0.001
13	A	145	ASP	-1	-0.905	-0.953	2.462	-8.262	-5.465	1.701	-2.080	-2.419	-0.025
14	A	146	ALA	0	-0.023	-0.012	5.191	0.455	0.496	-0.001	-0.001	-0.038	0.000
15	A	147	TYR	0	-0.060	-0.021	7.695	0.103	0.103	0.000	0.000	0.000	0.000
16	A	148	SER	0	-0.015	-0.005	8.953	0.097	0.097	0.000	0.000	0.000	0.000
17	A	149	ILE	0	-0.023	-0.026	9.355	-0.047	-0.047	0.000	0.000	0.000	0.000
18	A	150	LYS	1	0.837	0.912	11.112	-0.635	-0.635	0.000	0.000	0.000	0.000
19	A	151	LYS	1	0.807	0.892	13.728	-0.105	-0.105	0.000	0.000	0.000	0.000
20	A	152	ARG	1	0.778	0.861	16.500	-0.094	-0.094	0.000	0.000	0.000	0.000
21	A	153	GLY	0	-0.011	0.003	14.977	0.007	0.007	0.000	0.000	0.000	0.000
22	A	154	GLU	-1	-0.927	-0.964	16.020	0.210	0.210	0.000	0.000	0.000	0.000
23	A	155	ASP	-1	-0.822	-0.896	14.183	0.473	0.473	0.000	0.000	0.000	0.000
24	A	156	ILE	0	-0.004	-0.003	15.515	-0.042	-0.042	0.000	0.000	0.000	0.000
25	A	157	GLU	-1	-0.923	-0.956	15.639	0.122	0.122	0.000	0.000	0.000	0.000
26	A	158	LEU	0	-0.058	-0.010	13.188	-0.027	-0.027	0.000	0.000	0.000	0.000
27	A	159	THR	0	-0.009	-0.037	15.787	0.000	0.000	0.000	0.000	0.000	0.000
28	A	160	HIS	0	0.041	0.015	12.370	0.004	0.004	0.000	0.000	0.000	0.000
29	A	161	ARG	1	0.913	0.961	14.066	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	162	GLU	-1	-0.758	-0.846	16.223	0.035	0.035	0.000	0.000	0.000	0.000
31	A	163	PHE	0	0.042	0.034	6.919	0.015	0.015	0.000	0.000	0.000	0.000
32	A	164	GLU	-1	-0.777	-0.906	9.238	-0.080	-0.080	0.000	0.000	0.000	0.000
33	A	165	LEU	0	-0.053	-0.007	12.302	0.006	0.006	0.000	0.000	0.000	0.000
34	A	166	PHE	0	0.040	0.005	12.504	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	167	HIS	0	0.051	0.035	5.897	0.033	0.033	0.000	0.000	0.000	0.000
36	A	168	TYR	0	0.004	-0.029	10.338	0.022	0.022	0.000	0.000	0.000	0.000
37	A	169	LEU	0	-0.010	-0.006	12.437	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	170	SER	0	-0.018	-0.023	9.425	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	171	LYS	1	0.793	0.895	7.613	-0.178	-0.178	0.000	0.000	0.000	0.000
40	A	172	HIS	1	0.792	0.897	10.932	0.051	0.051	0.000	0.000	0.000	0.000
41	A	173	MET	0	0.057	0.045	11.104	0.040	0.040	0.000	0.000	0.000	0.000
42	A	174	GLY	0	-0.023	-0.009	15.489	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	175	GLN	0	-0.049	-0.022	16.103	0.030	0.030	0.000	0.000	0.000	0.000
44	A	176	VAL	0	-0.065	-0.034	20.004	0.009	0.009	0.000	0.000	0.000	0.000
45	A	177	MET	0	0.012	0.022	17.386	0.002	0.002	0.000	0.000	0.000	0.000
46	A	178	THR	0	0.043	0.015	21.812	0.004	0.004	0.000	0.000	0.000	0.000
47	A	179	ARG	1	0.858	0.909	23.150	0.019	0.019	0.000	0.000	0.000	0.000
48	A	180	GLU	-1	-0.763	-0.891	23.802	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	181	HIS	0	0.011	0.045	19.369	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	182	LEU	0	0.028	0.010	18.069	0.002	0.002	0.000	0.000	0.000	0.000
51	A	183	LEU	0	0.002	0.003	19.655	0.003	0.003	0.000	0.000	0.000	0.000
52	A	184	GLN	0	-0.036	-0.020	21.227	0.001	0.001	0.000	0.000	0.000	0.000
53	A	185	THR	0	-0.035	-0.022	16.059	0.001	0.001	0.000	0.000	0.000	0.000
54	A	186	VAL	0	-0.018	0.005	15.283	0.004	0.004	0.000	0.000	0.000	0.000
55	A	187	TRP	0	-0.053	-0.038	17.263	0.000	0.000	0.000	0.000	0.000	0.000
56	A	188	GLY	0	0.015	0.013	20.217	0.002	0.002	0.000	0.000	0.000	0.000
57	A	189	TYR	0	0.001	-0.015	19.167	0.001	0.001	0.000	0.000	0.000	0.000
58	A	190	ASP	-1	-0.905	-0.938	23.670	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	191	TYR	0	-0.061	-0.028	24.063	0.003	0.003	0.000	0.000	0.000	0.000
60	A	192	PHE	0	0.001	-0.003	25.970	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	193	GLY	0	0.000	0.010	28.157	0.001	0.001	0.000	0.000	0.000	0.000
62	A	194	ASP	-1	-0.847	-0.941	28.946	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	195	VAL	0	0.056	0.024	26.264	0.001	0.001	0.000	0.000	0.000	0.000
64	A	196	ARG	1	0.836	0.908	26.725	0.008	0.008	0.000	0.000	0.000	0.000
65	A	197	THR	0	0.018	0.010	24.068	0.002	0.002	0.000	0.000	0.000	0.000
66	A	198	VAL	0	-0.029	0.012	21.490	0.002	0.002	0.000	0.000	0.000	0.000
67	A	199	ASP	-1	-0.772	-0.853	23.221	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	200	VAL	0	-0.010	-0.003	25.493	0.002	0.002	0.000	0.000	0.000	0.000
69	A	201	THR	0	0.005	-0.008	19.305	0.005	0.005	0.000	0.000	0.000	0.000
70	A	202	ILE	0	-0.001	0.000	19.855	0.002	0.002	0.000	0.000	0.000	0.000
71	A	203	ARG	1	0.810	0.895	21.977	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	204	ARG	1	0.893	0.926	22.447	-0.036	-0.036	0.000	0.000	0.000	0.000
73	A	205	LEU	0	0.024	0.017	16.097	0.007	0.007	0.000	0.000	0.000	0.000
74	A	206	ARG	1	0.839	0.891	20.006	0.021	0.021	0.000	0.000	0.000	0.000
75	A	207	GLU	-1	-0.822	-0.899	22.389	0.031	0.031	0.000	0.000	0.000	0.000
76	A	208	LYS	1	0.770	0.873	19.508	-0.054	-0.054	0.000	0.000	0.000	0.000
77	A	209	ILE	0	0.011	0.015	16.731	0.012	0.012	0.000	0.000	0.000	0.000
78	A	210	GLU	-1	-0.787	-0.878	19.792	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	211	ASP	-1	-0.779	-0.864	22.779	0.069	0.069	0.000	0.000	0.000	0.000
80	A	212	ASP	-1	-0.751	-0.842	25.360	0.013	0.013	0.000	0.000	0.000	0.000
81	A	213	PRO	0	-0.038	-0.023	25.605	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	214	SER	0	-0.130	-0.089	26.776	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	215	HIS	0	-0.087	-0.055	28.729	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	216	PRO	0	-0.059	-0.009	23.774	0.000	0.000	0.000	0.000	0.000	0.000
85	A	217	GLU	-1	-0.794	-0.885	21.400	-0.025	-0.025	0.000	0.000	0.000	0.000
86	A	218	TYR	0	-0.018	-0.027	16.925	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	219	ILE	0	0.010	0.002	17.640	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	220	VAL	0	0.052	0.045	20.638	0.010	0.010	0.000	0.000	0.000	0.000
89	A	221	THR	0	0.007	0.004	23.545	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	222	ARG	1	0.883	0.959	25.359	0.069	0.069	0.000	0.000	0.000	0.000
91	A	223	ARG	1	0.997	0.976	27.840	0.027	0.027	0.000	0.000	0.000	0.000
92	A	224	GLY	0	-0.001	-0.004	31.082	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	225	VAL	0	-0.025	0.003	27.145	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	226	GLY	0	0.029	0.000	25.225	0.001	0.001	0.000	0.000	0.000	0.000
95	A	227	TYR	0	-0.053	-0.043	21.601	0.003	0.003	0.000	0.000	0.000	0.000
96	A	228	PHE	0	0.056	0.018	19.878	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	229	LEU	0	0.030	0.039	13.983	0.009	0.009	0.000	0.000	0.000	0.000
98	A	230	GLN	0	-0.007	-0.006	18.094	-0.032	-0.032	0.000	0.000	0.000	0.000
99	A	231	GLN	0	0.044	0.001	14.092	-0.026	-0.026	0.000	0.000	0.000	0.000
100	A	232	HIS	0	0.019	0.026	15.628	-0.014	-0.014	0.000	0.000	0.000	0.000

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