FMO DATABASE

FMODB ID: 1NJ1Z

Calculation Name: 4IXA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IXA

Chain ID: A

ChEMBL ID:

UniProt ID: Q8CQ17

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	102
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-869968.728419
FMO2-HF: Nuclear repulsion	827621.386466
FMO2-HF: Total energy	-42347.341953
FMO2-MP2: Total energy	-42473.000195

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:128:MET)

Summations of interaction energy for fragment #1(A:128:MET)

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.
-11.253	-4.578	5.13	-4.07	-7.732	-0.029

Interaction energy analysis for fragmet #1(A:128:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / 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	130	GLN	0	-0.074	-0.065	2.324	-2.626	0.951	0.560	-1.769	-2.368	-0.003
4	A	131	LEU	0	-0.016	0.007	2.351	-6.147	-4.470	4.231	-1.917	-3.991	-0.025
5	A	132	GLU	-1	-0.880	-0.932	4.683	-1.731	-1.581	-0.001	-0.014	-0.135	0.000
6	A	133	PHE	0	0.019	-0.008	6.613	-0.049	-0.049	0.000	0.000	0.000	0.000
7	A	134	ASP	-1	-0.821	-0.896	9.831	-0.698	-0.698	0.000	0.000	0.000	0.000
8	A	135	GLY	0	0.050	0.022	11.943	0.116	0.116	0.000	0.000	0.000	0.000
9	A	136	LEU	0	-0.045	-0.002	11.325	0.069	0.069	0.000	0.000	0.000	0.000
10	A	137	VAL	0	-0.019	-0.004	7.641	-0.214	-0.214	0.000	0.000	0.000	0.000
11	A	138	LEU	0	-0.018	-0.009	6.835	0.351	0.351	0.000	0.000	0.000	0.000
12	A	139	LYS	1	1.004	0.998	6.347	0.273	0.273	0.000	0.000	0.000	0.000
13	A	140	ASN	0	0.059	0.030	4.852	0.935	0.935	0.000	0.000	0.000	0.000
14	A	141	LEU	0	-0.041	-0.013	7.716	0.202	0.202	0.000	0.000	0.000	0.000
15	A	142	SER	0	-0.031	-0.020	9.682	0.072	0.072	0.000	0.000	0.000	0.000
16	A	143	LYS	1	0.830	0.918	9.286	0.776	0.776	0.000	0.000	0.000	0.000
17	A	144	THR	0	-0.033	-0.003	11.545	0.047	0.047	0.000	0.000	0.000	0.000
18	A	145	LEU	0	0.027	0.009	11.070	-0.205	-0.205	0.000	0.000	0.000	0.000
19	A	146	THR	0	-0.031	-0.027	12.408	0.139	0.139	0.000	0.000	0.000	0.000
20	A	147	ILE	0	0.043	0.013	13.713	-0.121	-0.121	0.000	0.000	0.000	0.000
21	A	148	ASN	0	-0.018	-0.016	15.600	0.030	0.030	0.000	0.000	0.000	0.000
22	A	149	ASN	0	-0.051	-0.026	14.961	0.014	0.014	0.000	0.000	0.000	0.000
23	A	150	ILE	0	0.019	0.023	16.023	0.058	0.058	0.000	0.000	0.000	0.000
24	A	151	GLU	-1	-0.898	-0.941	15.689	-0.557	-0.557	0.000	0.000	0.000	0.000
25	A	152	ILE	0	-0.006	0.002	16.905	0.058	0.058	0.000	0.000	0.000	0.000
26	A	153	PRO	0	-0.006	-0.003	17.681	-0.032	-0.032	0.000	0.000	0.000	0.000
27	A	154	MET	0	0.000	0.001	15.551	-0.033	-0.033	0.000	0.000	0.000	0.000
28	A	155	ARG	1	0.774	0.887	18.245	0.362	0.362	0.000	0.000	0.000	0.000
29	A	156	ILE	0	0.103	0.037	14.698	-0.051	-0.051	0.000	0.000	0.000	0.000
30	A	157	LYS	1	0.829	0.912	14.894	0.290	0.290	0.000	0.000	0.000	0.000
31	A	158	GLU	-1	-0.773	-0.859	15.665	-0.462	-0.462	0.000	0.000	0.000	0.000
32	A	159	PHE	0	0.064	0.032	8.527	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	160	GLU	-1	-0.858	-0.942	10.924	-0.653	-0.653	0.000	0.000	0.000	0.000
34	A	161	LEU	0	-0.026	-0.006	11.211	-0.077	-0.077	0.000	0.000	0.000	0.000
35	A	162	LEU	0	0.010	-0.005	11.217	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	163	TRP	0	-0.009	-0.001	2.592	-0.963	0.252	0.341	-0.368	-1.186	-0.001
37	A	164	TYR	0	-0.065	-0.059	7.411	-0.305	-0.305	0.000	0.000	0.000	0.000
38	A	165	LEU	0	-0.007	-0.018	9.431	0.038	0.038	0.000	0.000	0.000	0.000
39	A	166	ALA	0	0.003	0.007	8.241	0.057	0.057	0.000	0.000	0.000	0.000
40	A	167	SER	0	-0.032	-0.038	5.027	-0.617	-0.561	-0.001	-0.002	-0.052	0.000
41	A	168	ARG	1	0.821	0.938	6.275	0.965	0.965	0.000	0.000	0.000	0.000
42	A	169	GLU	-1	-0.807	-0.902	8.718	-1.015	-1.015	0.000	0.000	0.000	0.000
43	A	170	GLY	0	-0.045	-0.024	10.564	0.119	0.119	0.000	0.000	0.000	0.000
44	A	171	GLU	-1	-0.949	-0.983	11.531	-0.401	-0.401	0.000	0.000	0.000	0.000
45	A	172	VAL	0	-0.075	-0.044	15.012	-0.043	-0.043	0.000	0.000	0.000	0.000
46	A	173	ILE	0	0.018	0.010	13.509	0.036	0.036	0.000	0.000	0.000	0.000
47	A	174	SER	0	0.036	0.016	17.018	0.007	0.007	0.000	0.000	0.000	0.000
48	A	175	LYS	1	0.951	0.952	19.073	0.237	0.237	0.000	0.000	0.000	0.000
49	A	176	SER	0	0.010	-0.001	20.676	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	177	GLU	-1	-0.800	-0.864	14.562	-0.345	-0.345	0.000	0.000	0.000	0.000
51	A	178	LEU	0	0.006	0.002	14.758	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	179	LEU	0	-0.040	-0.025	17.194	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	180	GLU	-1	-0.851	-0.907	18.837	-0.136	-0.136	0.000	0.000	0.000	0.000
54	A	181	LYS	1	0.808	0.887	13.662	0.200	0.200	0.000	0.000	0.000	0.000
55	A	182	VAL	0	-0.042	-0.012	13.056	-0.044	-0.044	0.000	0.000	0.000	0.000
56	A	183	TRP	0	-0.028	-0.034	15.290	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	184	GLY	0	0.016	0.036	17.664	0.029	0.029	0.000	0.000	0.000	0.000
58	A	185	TYR	0	-0.031	-0.018	14.974	0.047	0.047	0.000	0.000	0.000	0.000
59	A	186	ASP	-1	-0.879	-0.913	18.570	-0.230	-0.230	0.000	0.000	0.000	0.000
60	A	187	TYR	0	0.018	-0.002	21.603	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	188	TYR	0	-0.045	-0.037	23.118	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	189	GLU	-1	-0.936	-0.952	26.164	-0.112	-0.112	0.000	0.000	0.000	0.000
63	A	190	ASP	-1	-0.791	-0.904	28.104	-0.169	-0.169	0.000	0.000	0.000	0.000
64	A	191	ALA	0	0.042	0.017	25.538	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	192	ASN	0	-0.035	-0.022	24.815	-0.037	-0.037	0.000	0.000	0.000	0.000
66	A	193	THR	0	0.029	0.009	22.435	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	194	VAL	0	0.015	0.020	19.386	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	195	ASN	0	-0.010	-0.003	21.234	-0.048	-0.048	0.000	0.000	0.000	0.000
69	A	196	VAL	0	-0.009	0.010	23.446	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	197	HIS	0	-0.001	-0.011	19.052	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	198	ILE	0	0.023	0.020	17.632	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	199	HIS	0	0.027	0.017	20.105	-0.039	-0.039	0.000	0.000	0.000	0.000
73	A	200	ARG	1	0.901	0.954	21.408	0.288	0.288	0.000	0.000	0.000	0.000
74	A	201	ILE	0	0.009	0.010	15.556	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	202	ARG	1	0.859	0.909	18.934	0.383	0.383	0.000	0.000	0.000	0.000
76	A	203	GLU	-1	-0.886	-0.934	20.589	-0.315	-0.315	0.000	0.000	0.000	0.000
77	A	204	LYS	1	0.787	0.874	19.501	0.449	0.449	0.000	0.000	0.000	0.000
78	A	205	LEU	0	-0.013	0.001	15.440	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	206	GLU	-1	-0.886	-0.946	19.567	-0.382	-0.382	0.000	0.000	0.000	0.000
80	A	207	LYS	1	0.879	0.953	22.934	0.332	0.332	0.000	0.000	0.000	0.000
81	A	208	HIS	0	-0.125	-0.077	20.804	0.055	0.055	0.000	0.000	0.000	0.000
82	A	209	ASP	-1	-0.917	-0.945	21.798	-0.357	-0.357	0.000	0.000	0.000	0.000
83	A	210	PHE	0	-0.043	-0.025	13.762	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	211	LEU	0	0.022	-0.001	19.438	0.003	0.003	0.000	0.000	0.000	0.000
85	A	212	PRO	0	-0.013	0.014	15.720	0.022	0.022	0.000	0.000	0.000	0.000
86	A	213	TYR	0	-0.053	-0.025	11.216	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	214	THR	0	0.036	0.020	15.820	0.024	0.024	0.000	0.000	0.000	0.000
88	A	215	ILE	0	-0.001	0.002	15.235	-0.055	-0.055	0.000	0.000	0.000	0.000
89	A	216	THR	0	-0.024	-0.029	17.499	0.056	0.056	0.000	0.000	0.000	0.000
90	A	217	THR	0	-0.001	-0.011	19.988	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	218	VAL	0	0.014	0.014	21.144	0.021	0.021	0.000	0.000	0.000	0.000
92	A	219	TRP	0	0.025	0.003	23.861	0.002	0.002	0.000	0.000	0.000	0.000
93	A	220	GLY	0	-0.015	-0.004	26.925	0.012	0.012	0.000	0.000	0.000	0.000
94	A	221	LEU	0	-0.018	-0.015	23.609	0.011	0.011	0.000	0.000	0.000	0.000
95	A	222	GLY	0	-0.018	-0.012	20.656	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	223	TYR	0	-0.064	-0.051	17.658	0.026	0.026	0.000	0.000	0.000	0.000
97	A	224	LYS	1	0.878	0.955	15.549	0.427	0.427	0.000	0.000	0.000	0.000
98	A	225	PHE	0	0.012	0.028	10.306	0.057	0.057	0.000	0.000	0.000	0.000
99	A	226	GLU	-1	-0.756	-0.850	13.261	-0.481	-0.481	0.000	0.000	0.000	0.000
100	A	227	ARG	1	0.892	0.935	12.307	0.778	0.778	0.000	0.000	0.000	0.000
101	A	228	SER	0	-0.036	-0.037	16.225	0.040	0.040	0.000	0.000	0.000	0.000
102	A	229	ARG	1	0.945	0.983	19.635	0.302	0.302	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:128:MET)