FMO DATABASE

FMODB ID: 1N33Z

Calculation Name: 1ZAX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZAX

Chain ID: A

ChEMBL ID:

UniProt ID: P29394

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptH
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	174
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1653378.447848
FMO2-HF: Nuclear repulsion	1585749.397715
FMO2-HF: Total energy	-67629.050133
FMO2-MP2: Total energy	-67831.460866

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:4:ARG)

Summations of interaction energy for fragment #1(A:4:ARG)

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.
80.173	94.935	7.059	-9.366	-12.455	-0.032

Interaction energy analysis for fragmet #1(A:4:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.009 / q_NPA : 0.988

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	6	GLN	0	0.053	0.034	2.437	-26.746	-16.317	6.017	-7.448	-8.999	-0.055
4	A	7	LYS	1	0.857	0.934	2.600	25.093	28.891	1.046	-1.891	-2.953	0.023
5	A	8	GLU	-1	-0.837	-0.911	5.041	-23.430	-23.219	-0.001	-0.014	-0.195	0.000
6	A	9	LEU	0	0.032	0.023	6.450	1.363	1.363	0.000	0.000	0.000	0.000
7	A	10	ILE	0	0.030	0.010	4.231	0.750	0.915	-0.001	-0.013	-0.151	0.000
8	A	11	VAL	0	-0.027	-0.009	7.460	2.474	2.474	0.000	0.000	0.000	0.000
9	A	12	LYS	1	0.907	0.994	9.680	20.798	20.798	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.861	-0.934	10.335	-22.554	-22.554	0.000	0.000	0.000	0.000
11	A	14	MET	0	-0.089	-0.041	8.626	1.496	1.496	0.000	0.000	0.000	0.000
12	A	15	SER	0	-0.011	-0.041	12.136	1.638	1.638	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.888	-0.956	14.846	-16.826	-16.826	0.000	0.000	0.000	0.000
14	A	17	ILE	0	-0.046	-0.011	13.162	0.888	0.888	0.000	0.000	0.000	0.000
15	A	18	PHE	0	-0.017	-0.031	13.730	0.561	0.561	0.000	0.000	0.000	0.000
16	A	19	LYS	1	0.964	0.999	18.024	14.480	14.480	0.000	0.000	0.000	0.000
17	A	20	LYS	1	0.846	0.917	20.480	13.746	13.746	0.000	0.000	0.000	0.000
18	A	21	THR	0	-0.025	0.010	18.587	0.243	0.243	0.000	0.000	0.000	0.000
19	A	22	SER	0	0.051	0.037	21.863	0.161	0.161	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.018	-0.019	22.565	0.400	0.400	0.000	0.000	0.000	0.000
21	A	24	ILE	0	-0.020	0.010	18.036	-0.768	-0.768	0.000	0.000	0.000	0.000
22	A	25	LEU	0	0.007	0.013	19.754	0.514	0.514	0.000	0.000	0.000	0.000
23	A	26	PHE	0	-0.027	-0.023	16.189	-1.014	-1.014	0.000	0.000	0.000	0.000
24	A	27	ALA	0	0.029	0.011	17.997	0.765	0.765	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.812	-0.911	17.592	-16.069	-16.069	0.000	0.000	0.000	0.000
26	A	29	PHE	0	-0.007	-0.010	16.456	0.503	0.503	0.000	0.000	0.000	0.000
27	A	30	LEU	0	0.000	0.002	14.871	-0.394	-0.394	0.000	0.000	0.000	0.000
28	A	31	GLY	0	0.001	-0.002	18.085	0.810	0.810	0.000	0.000	0.000	0.000
29	A	32	PHE	0	-0.017	0.005	19.217	0.618	0.618	0.000	0.000	0.000	0.000
30	A	33	THR	0	-0.004	-0.028	18.935	-0.865	-0.865	0.000	0.000	0.000	0.000
31	A	34	VAL	0	0.017	-0.004	16.583	-0.335	-0.335	0.000	0.000	0.000	0.000
32	A	35	ALA	0	0.023	0.003	18.558	-0.129	-0.129	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.793	-0.870	20.857	-12.953	-12.953	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.036	-0.021	14.112	-0.065	-0.065	0.000	0.000	0.000	0.000
35	A	38	THR	0	-0.056	-0.030	18.656	-0.191	-0.191	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.862	-0.933	19.996	-11.354	-11.354	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.024	0.005	19.721	0.333	0.333	0.000	0.000	0.000	0.000
38	A	41	ARG	1	0.839	0.879	12.189	20.335	20.335	0.000	0.000	0.000	0.000
39	A	42	SER	0	0.011	0.019	20.299	0.157	0.157	0.000	0.000	0.000	0.000
40	A	43	ARG	1	0.873	0.934	23.488	11.162	11.162	0.000	0.000	0.000	0.000
41	A	44	LEU	0	-0.027	-0.014	20.247	0.225	0.225	0.000	0.000	0.000	0.000
42	A	45	ARG	1	0.852	0.933	19.595	14.319	14.319	0.000	0.000	0.000	0.000
43	A	46	GLU	-1	-0.949	-0.961	24.021	-10.088	-10.088	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.922	0.963	26.865	9.920	9.920	0.000	0.000	0.000	0.000
45	A	48	TYR	0	-0.046	-0.067	23.979	0.150	0.150	0.000	0.000	0.000	0.000
46	A	49	GLY	0	0.004	0.013	24.800	-0.082	-0.082	0.000	0.000	0.000	0.000
47	A	50	ASP	-1	-0.904	-0.973	20.697	-14.731	-14.731	0.000	0.000	0.000	0.000
48	A	51	GLY	0	0.011	0.008	20.564	-0.640	-0.640	0.000	0.000	0.000	0.000
49	A	52	ALA	0	0.047	0.033	20.596	0.042	0.042	0.000	0.000	0.000	0.000
50	A	53	ARG	1	0.876	0.939	15.520	16.531	16.531	0.000	0.000	0.000	0.000
51	A	54	PHE	0	0.108	0.069	16.375	0.031	0.031	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.868	0.919	10.476	23.484	23.484	0.000	0.000	0.000	0.000
53	A	56	VAL	0	0.078	0.048	9.646	0.760	0.760	0.000	0.000	0.000	0.000
54	A	57	VAL	0	0.012	-0.007	6.799	-3.590	-3.590	0.000	0.000	0.000	0.000
55	A	58	LYS	1	0.911	0.977	4.621	42.412	42.493	-0.001	0.000	-0.080	0.000
56	A	59	ASN	0	0.130	0.044	7.588	0.150	0.150	0.000	0.000	0.000	0.000
57	A	60	THR	0	0.028	0.016	8.059	0.215	0.215	0.000	0.000	0.000	0.000
58	A	61	LEU	0	-0.018	-0.023	4.702	0.121	0.199	-0.001	0.000	-0.077	0.000
59	A	62	LEU	0	0.018	0.020	8.665	1.248	1.248	0.000	0.000	0.000	0.000
60	A	63	ASN	0	0.041	0.024	11.269	1.742	1.742	0.000	0.000	0.000	0.000
61	A	64	LEU	0	0.007	0.016	10.798	0.820	0.820	0.000	0.000	0.000	0.000
62	A	65	ALA	0	-0.006	-0.004	11.647	0.924	0.924	0.000	0.000	0.000	0.000
63	A	66	LEU	0	-0.005	0.003	13.511	0.971	0.971	0.000	0.000	0.000	0.000
64	A	67	LYS	1	1.001	1.013	16.311	15.966	15.966	0.000	0.000	0.000	0.000
65	A	68	ASN	0	-0.099	-0.081	14.272	1.425	1.425	0.000	0.000	0.000	0.000
66	A	69	ALA	0	-0.081	-0.027	17.860	0.487	0.487	0.000	0.000	0.000	0.000
67	A	70	GLU	-1	-0.966	-0.974	19.449	-11.490	-11.490	0.000	0.000	0.000	0.000
68	A	71	TYR	0	-0.051	-0.011	20.328	0.561	0.561	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.918	-0.977	22.102	-11.405	-11.405	0.000	0.000	0.000	0.000
70	A	73	GLY	0	-0.007	-0.002	23.823	0.258	0.258	0.000	0.000	0.000	0.000
71	A	74	TYR	0	0.048	-0.002	17.064	0.073	0.073	0.000	0.000	0.000	0.000
72	A	75	GLU	-1	-0.901	-0.960	19.031	-14.019	-14.019	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.894	-0.937	19.750	-11.906	-11.906	0.000	0.000	0.000	0.000
74	A	77	PHE	0	0.029	0.010	19.729	-0.146	-0.146	0.000	0.000	0.000	0.000
75	A	78	LEU	0	-0.065	-0.037	14.620	-0.876	-0.876	0.000	0.000	0.000	0.000
76	A	79	LYS	1	0.921	0.969	16.172	13.309	13.309	0.000	0.000	0.000	0.000
77	A	80	GLY	0	0.059	0.039	15.899	0.475	0.475	0.000	0.000	0.000	0.000
78	A	81	PRO	0	-0.099	-0.055	12.419	-0.709	-0.709	0.000	0.000	0.000	0.000
79	A	82	THR	0	0.014	0.027	13.063	1.533	1.533	0.000	0.000	0.000	0.000
80	A	83	ALA	0	-0.059	-0.010	13.034	-1.662	-1.662	0.000	0.000	0.000	0.000
81	A	84	VAL	0	0.009	-0.005	12.937	0.873	0.873	0.000	0.000	0.000	0.000
82	A	85	LEU	0	0.006	-0.001	15.563	-0.698	-0.698	0.000	0.000	0.000	0.000
83	A	86	TYR	0	0.006	-0.009	13.859	-0.376	-0.376	0.000	0.000	0.000	0.000
84	A	87	VAL	0	0.027	0.022	19.323	-0.236	-0.236	0.000	0.000	0.000	0.000
85	A	88	THR	0	-0.121	-0.061	19.215	-0.051	-0.051	0.000	0.000	0.000	0.000
86	A	89	GLU	-1	-0.853	-0.932	22.308	-11.193	-11.193	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.040	0.024	25.496	-0.079	-0.079	0.000	0.000	0.000	0.000
88	A	91	ASP	-1	-0.785	-0.913	28.293	-9.669	-9.669	0.000	0.000	0.000	0.000
89	A	92	PRO	0	0.004	0.044	26.639	-0.335	-0.335	0.000	0.000	0.000	0.000
90	A	93	VAL	0	0.003	0.009	26.942	-0.304	-0.304	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.895	-0.949	28.979	-9.847	-9.847	0.000	0.000	0.000	0.000
92	A	95	ALA	0	0.006	0.001	23.603	-0.130	-0.130	0.000	0.000	0.000	0.000
93	A	96	VAL	0	0.003	-0.001	25.318	-0.293	-0.293	0.000	0.000	0.000	0.000
94	A	97	LYS	1	0.896	0.950	26.661	9.070	9.070	0.000	0.000	0.000	0.000
95	A	98	ILE	0	-0.016	0.000	25.001	0.045	0.045	0.000	0.000	0.000	0.000
96	A	99	ILE	0	-0.013	-0.008	20.983	-0.068	-0.068	0.000	0.000	0.000	0.000
97	A	100	TYR	0	0.028	0.016	25.005	0.157	0.157	0.000	0.000	0.000	0.000
98	A	101	ASN	0	-0.053	-0.048	28.022	0.171	0.171	0.000	0.000	0.000	0.000
99	A	102	PHE	0	0.047	0.045	22.631	0.078	0.078	0.000	0.000	0.000	0.000
100	A	103	TYR	0	0.033	-0.026	21.009	-0.212	-0.212	0.000	0.000	0.000	0.000
101	A	104	LYS	1	0.936	0.978	26.831	9.254	9.254	0.000	0.000	0.000	0.000
102	A	105	ASP	-1	-0.852	-0.910	29.200	-9.691	-9.691	0.000	0.000	0.000	0.000
103	A	106	LYS	1	0.839	0.922	25.186	11.537	11.537	0.000	0.000	0.000	0.000
104	A	107	LYS	1	0.881	0.955	28.503	9.037	9.037	0.000	0.000	0.000	0.000
105	A	108	ALA	0	0.004	0.007	25.840	-0.036	-0.036	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.841	-0.905	26.871	-10.343	-10.343	0.000	0.000	0.000	0.000
107	A	110	LEU	0	0.038	-0.004	26.638	-0.432	-0.432	0.000	0.000	0.000	0.000
108	A	111	SER	0	-0.018	-0.003	27.311	-0.321	-0.321	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.801	0.896	20.744	13.067	13.067	0.000	0.000	0.000	0.000
110	A	113	LEU	0	-0.079	-0.031	22.293	-0.820	-0.820	0.000	0.000	0.000	0.000
111	A	114	LYS	1	0.916	0.924	17.713	15.863	15.863	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.071	0.043	23.208	0.433	0.433	0.000	0.000	0.000	0.000
113	A	116	GLY	0	-0.038	-0.023	22.273	-0.772	-0.772	0.000	0.000	0.000	0.000
114	A	117	PHE	0	-0.021	-0.005	21.119	0.312	0.312	0.000	0.000	0.000	0.000
115	A	118	LEU	0	0.013	-0.002	24.323	-0.354	-0.354	0.000	0.000	0.000	0.000
116	A	119	GLU	-1	-0.885	-0.962	26.442	-9.512	-9.512	0.000	0.000	0.000	0.000
117	A	120	GLY	0	0.014	0.020	25.964	0.299	0.299	0.000	0.000	0.000	0.000
118	A	121	LYS	1	0.945	0.973	26.935	9.193	9.193	0.000	0.000	0.000	0.000
119	A	122	LYS	1	0.848	0.925	25.738	10.947	10.947	0.000	0.000	0.000	0.000
120	A	123	PHE	0	-0.054	-0.010	24.555	0.310	0.310	0.000	0.000	0.000	0.000
121	A	124	THR	0	-0.004	-0.038	26.630	-0.495	-0.495	0.000	0.000	0.000	0.000
122	A	125	ALA	0	0.037	0.011	26.710	0.018	0.018	0.000	0.000	0.000	0.000
123	A	126	GLU	-1	-0.879	-0.943	27.927	-9.829	-9.829	0.000	0.000	0.000	0.000
124	A	127	GLU	-1	-0.862	-0.913	30.551	-9.402	-9.402	0.000	0.000	0.000	0.000
125	A	128	VAL	0	-0.016	0.002	26.728	0.037	0.037	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.894	-0.951	29.499	-8.439	-8.439	0.000	0.000	0.000	0.000
127	A	130	ASN	0	-0.025	-0.026	32.665	0.089	0.089	0.000	0.000	0.000	0.000
128	A	131	ILE	0	0.012	0.004	28.700	0.173	0.173	0.000	0.000	0.000	0.000
129	A	132	ALA	0	-0.031	-0.017	30.764	0.057	0.057	0.000	0.000	0.000	0.000
130	A	133	LYS	1	0.858	0.929	32.170	8.303	8.303	0.000	0.000	0.000	0.000
131	A	134	LEU	0	-0.026	0.015	32.782	0.283	0.283	0.000	0.000	0.000	0.000
132	A	135	PRO	0	0.022	0.024	35.404	-0.159	-0.159	0.000	0.000	0.000	0.000
133	A	136	SER	0	0.058	0.018	34.100	-0.108	-0.108	0.000	0.000	0.000	0.000
134	A	137	LYS	1	0.941	0.954	32.684	9.410	9.410	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.961	-0.974	35.518	-7.935	-7.935	0.000	0.000	0.000	0.000
136	A	139	GLU	-1	-0.910	-0.962	37.761	-7.396	-7.396	0.000	0.000	0.000	0.000
137	A	140	LEU	0	-0.004	-0.015	36.380	0.264	0.264	0.000	0.000	0.000	0.000
138	A	141	TYR	0	0.011	0.006	37.182	0.132	0.132	0.000	0.000	0.000	0.000
139	A	142	ALA	0	0.019	0.022	41.597	0.213	0.213	0.000	0.000	0.000	0.000
140	A	143	MET	0	-0.029	-0.029	42.425	0.184	0.184	0.000	0.000	0.000	0.000
141	A	144	LEU	0	-0.011	0.006	43.153	0.195	0.195	0.000	0.000	0.000	0.000
142	A	145	VAL	0	0.023	0.009	45.405	0.186	0.186	0.000	0.000	0.000	0.000
143	A	146	GLY	0	-0.004	-0.003	47.795	0.171	0.171	0.000	0.000	0.000	0.000
144	A	147	ARG	1	0.901	0.936	46.334	6.801	6.801	0.000	0.000	0.000	0.000
145	A	148	VAL	0	-0.002	0.009	48.639	0.127	0.127	0.000	0.000	0.000	0.000
146	A	149	LYS	1	0.959	0.982	51.181	5.881	5.881	0.000	0.000	0.000	0.000
147	A	150	ALA	0	0.021	0.013	53.070	0.130	0.130	0.000	0.000	0.000	0.000
148	A	151	PRO	0	0.032	0.025	54.837	0.111	0.111	0.000	0.000	0.000	0.000
149	A	152	ILE	0	0.042	0.029	56.959	0.102	0.102	0.000	0.000	0.000	0.000
150	A	153	THR	0	-0.031	-0.027	55.114	0.096	0.096	0.000	0.000	0.000	0.000
151	A	154	GLY	0	0.028	0.007	58.252	0.058	0.058	0.000	0.000	0.000	0.000
152	A	155	LEU	0	0.006	0.011	59.924	0.087	0.087	0.000	0.000	0.000	0.000
153	A	156	VAL	0	0.028	0.009	61.479	0.088	0.088	0.000	0.000	0.000	0.000
154	A	157	PHE	0	-0.046	-0.031	57.825	0.094	0.094	0.000	0.000	0.000	0.000
155	A	158	ALA	0	0.013	0.013	62.884	0.061	0.061	0.000	0.000	0.000	0.000
156	A	159	LEU	0	0.015	0.009	65.183	0.081	0.081	0.000	0.000	0.000	0.000
157	A	160	SER	0	-0.026	-0.009	64.952	0.046	0.046	0.000	0.000	0.000	0.000
158	A	161	GLY	0	0.025	0.004	66.761	0.025	0.025	0.000	0.000	0.000	0.000
159	A	162	ILE	0	0.013	0.011	67.303	0.036	0.036	0.000	0.000	0.000	0.000
160	A	163	LEU	0	0.020	0.008	70.615	0.050	0.050	0.000	0.000	0.000	0.000
161	A	164	ARG	1	0.892	0.939	63.868	4.935	4.935	0.000	0.000	0.000	0.000
162	A	165	ASN	0	0.035	0.016	68.457	-0.051	-0.051	0.000	0.000	0.000	0.000
163	A	166	LEU	0	-0.006	0.019	70.596	0.036	0.036	0.000	0.000	0.000	0.000
164	A	167	VAL	0	0.035	-0.001	70.468	0.031	0.031	0.000	0.000	0.000	0.000
165	A	168	TYR	0	-0.025	-0.005	66.266	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	169	VAL	0	0.031	0.007	70.549	0.015	0.015	0.000	0.000	0.000	0.000
167	A	170	LEU	0	-0.004	-0.003	73.587	0.044	0.044	0.000	0.000	0.000	0.000
168	A	171	ASN	0	0.013	-0.005	70.061	0.103	0.103	0.000	0.000	0.000	0.000
169	A	172	ALA	0	0.026	0.029	72.159	0.001	0.001	0.000	0.000	0.000	0.000
170	A	173	ILE	0	-0.072	-0.034	73.391	0.046	0.046	0.000	0.000	0.000	0.000
171	A	174	LYS	1	0.914	0.950	72.986	4.374	4.374	0.000	0.000	0.000	0.000
172	A	175	GLU	-1	-0.914	-0.946	70.910	-4.461	-4.461	0.000	0.000	0.000	0.000
173	A	176	LYS	1	0.882	0.954	74.442	4.050	4.050	0.000	0.000	0.000	0.000
174	A	177	LYS	1	0.928	0.970	76.929	3.948	3.948	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:4:ARG)