FMO DATABASE

FMODB ID: 8966Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1655923.729455
FMO2-HF: Nuclear repulsion	1588292.755118
FMO2-HF: Total energy	-67630.974338
FMO2-MP2: Total energy	-67833.175953

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.
48.517	48.642	23.505	-10.942	-12.689	-0.001

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 : 1.002 / q_NPA : 0.978

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	0.097	0.045	1.773	-34.012	-32.780	13.269	-6.604	-7.898	-0.053
4	A	7	LYS	1	0.805	0.890	2.024	13.851	12.414	10.238	-4.321	-4.481	0.052
5	A	8	GLU	-1	-0.821	-0.907	5.050	-24.915	-24.706	-0.001	-0.014	-0.194	0.000
6	A	9	LEU	0	0.011	0.018	6.776	1.721	1.721	0.000	0.000	0.000	0.000
7	A	10	ILE	0	0.023	0.007	4.550	1.632	1.753	-0.001	-0.003	-0.116	0.000
8	A	11	VAL	0	-0.008	0.003	8.355	2.477	2.477	0.000	0.000	0.000	0.000
9	A	12	LYS	1	0.813	0.924	10.839	20.163	20.163	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.783	-0.879	11.271	-24.190	-24.190	0.000	0.000	0.000	0.000
11	A	14	MET	0	-0.021	-0.010	10.064	1.663	1.663	0.000	0.000	0.000	0.000
12	A	15	SER	0	-0.010	-0.034	13.322	1.444	1.444	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.821	-0.897	16.077	-16.304	-16.304	0.000	0.000	0.000	0.000
14	A	17	ILE	0	-0.023	-0.007	14.083	0.797	0.797	0.000	0.000	0.000	0.000
15	A	18	PHE	0	0.006	-0.010	14.664	0.532	0.532	0.000	0.000	0.000	0.000
16	A	19	LYS	1	0.766	0.881	19.043	14.250	14.250	0.000	0.000	0.000	0.000
17	A	20	LYS	1	0.836	0.915	21.390	13.425	13.425	0.000	0.000	0.000	0.000
18	A	21	THR	0	-0.020	-0.002	19.427	-0.135	-0.135	0.000	0.000	0.000	0.000
19	A	22	SER	0	0.006	0.014	22.574	0.140	0.140	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.028	-0.015	23.313	0.393	0.393	0.000	0.000	0.000	0.000
21	A	24	ILE	0	-0.012	-0.001	18.554	-0.771	-0.771	0.000	0.000	0.000	0.000
22	A	25	LEU	0	0.010	0.009	20.122	0.619	0.619	0.000	0.000	0.000	0.000
23	A	26	PHE	0	-0.022	-0.016	17.000	-0.984	-0.984	0.000	0.000	0.000	0.000
24	A	27	ALA	0	0.031	0.008	18.175	0.722	0.722	0.000	0.000	0.000	0.000
25	A	28	ASP	-1	-0.820	-0.918	17.704	-15.890	-15.890	0.000	0.000	0.000	0.000
26	A	29	PHE	0	0.007	0.012	16.088	0.567	0.567	0.000	0.000	0.000	0.000
27	A	30	LEU	0	-0.027	-0.015	15.811	-0.383	-0.383	0.000	0.000	0.000	0.000
28	A	31	GLY	0	0.022	0.012	18.450	0.843	0.843	0.000	0.000	0.000	0.000
29	A	32	PHE	0	-0.012	0.014	19.166	0.530	0.530	0.000	0.000	0.000	0.000
30	A	33	THR	0	-0.019	-0.038	18.607	-0.933	-0.933	0.000	0.000	0.000	0.000
31	A	34	VAL	0	0.029	-0.008	15.527	-0.334	-0.334	0.000	0.000	0.000	0.000
32	A	35	ALA	0	0.034	0.031	17.761	-0.131	-0.131	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.777	-0.867	20.764	-12.824	-12.824	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.042	-0.021	13.423	-0.090	-0.090	0.000	0.000	0.000	0.000
35	A	38	THR	0	-0.049	-0.036	18.149	-0.445	-0.445	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.786	-0.863	19.513	-11.149	-11.149	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.013	0.008	19.421	0.293	0.293	0.000	0.000	0.000	0.000
38	A	41	ARG	1	0.851	0.903	12.022	20.422	20.422	0.000	0.000	0.000	0.000
39	A	42	SER	0	0.017	0.021	19.975	0.140	0.140	0.000	0.000	0.000	0.000
40	A	43	ARG	1	0.789	0.854	23.271	11.154	11.154	0.000	0.000	0.000	0.000
41	A	44	LEU	0	-0.029	-0.008	20.104	0.246	0.246	0.000	0.000	0.000	0.000
42	A	45	ARG	1	0.854	0.903	19.414	14.455	14.455	0.000	0.000	0.000	0.000
43	A	46	GLU	-1	-0.947	-0.978	23.718	-10.003	-10.003	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.845	0.928	26.708	10.178	10.178	0.000	0.000	0.000	0.000
45	A	48	TYR	0	-0.030	-0.029	24.042	0.134	0.134	0.000	0.000	0.000	0.000
46	A	49	GLY	0	0.009	0.010	24.710	-0.111	-0.111	0.000	0.000	0.000	0.000
47	A	50	ASP	-1	-0.830	-0.899	19.733	-15.517	-15.517	0.000	0.000	0.000	0.000
48	A	51	GLY	0	0.033	0.023	20.774	-0.622	-0.622	0.000	0.000	0.000	0.000
49	A	52	ALA	0	0.030	0.028	20.817	0.087	0.087	0.000	0.000	0.000	0.000
50	A	53	ARG	1	0.791	0.895	15.600	15.950	15.950	0.000	0.000	0.000	0.000
51	A	54	PHE	0	0.082	0.043	16.161	0.279	0.279	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.794	0.880	10.154	23.761	23.761	0.000	0.000	0.000	0.000
53	A	56	VAL	0	0.063	0.034	9.632	0.955	0.955	0.000	0.000	0.000	0.000
54	A	57	VAL	0	0.001	-0.006	7.858	-3.341	-3.341	0.000	0.000	0.000	0.000
55	A	58	LYS	1	0.968	0.986	5.691	34.466	34.466	0.000	0.000	0.000	0.000
56	A	59	ASN	0	0.028	-0.013	8.275	-1.469	-1.469	0.000	0.000	0.000	0.000
57	A	60	THR	0	0.009	0.001	9.193	0.301	0.301	0.000	0.000	0.000	0.000
58	A	61	LEU	0	-0.014	-0.013	5.919	0.424	0.424	0.000	0.000	0.000	0.000
59	A	62	LEU	0	0.020	0.019	9.848	0.927	0.927	0.000	0.000	0.000	0.000
60	A	63	ASN	0	0.039	0.033	12.337	1.551	1.551	0.000	0.000	0.000	0.000
61	A	64	LEU	0	-0.005	0.001	11.112	0.636	0.636	0.000	0.000	0.000	0.000
62	A	65	ALA	0	0.001	0.005	12.707	0.808	0.808	0.000	0.000	0.000	0.000
63	A	66	LEU	0	0.019	0.012	14.658	0.886	0.886	0.000	0.000	0.000	0.000
64	A	67	LYS	1	0.954	0.974	17.422	16.146	16.146	0.000	0.000	0.000	0.000
65	A	68	ASN	0	-0.054	-0.034	14.652	1.433	1.433	0.000	0.000	0.000	0.000
66	A	69	ALA	0	-0.010	-0.007	18.666	0.547	0.547	0.000	0.000	0.000	0.000
67	A	70	GLU	-1	-0.897	-0.906	20.305	-11.716	-11.716	0.000	0.000	0.000	0.000
68	A	71	TYR	0	-0.022	-0.017	21.272	0.567	0.567	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.908	-0.966	22.933	-11.220	-11.220	0.000	0.000	0.000	0.000
70	A	73	GLY	0	0.004	0.012	24.371	0.214	0.214	0.000	0.000	0.000	0.000
71	A	74	TYR	0	0.021	-0.014	17.889	0.137	0.137	0.000	0.000	0.000	0.000
72	A	75	GLU	-1	-0.840	-0.941	19.869	-13.532	-13.532	0.000	0.000	0.000	0.000
73	A	76	GLU	-1	-0.889	-0.918	20.703	-11.616	-11.616	0.000	0.000	0.000	0.000
74	A	77	PHE	0	0.071	0.033	20.296	-0.223	-0.223	0.000	0.000	0.000	0.000
75	A	78	LEU	0	-0.059	-0.005	15.166	-0.689	-0.689	0.000	0.000	0.000	0.000
76	A	79	LYS	1	0.898	0.943	17.056	12.808	12.808	0.000	0.000	0.000	0.000
77	A	80	GLY	0	0.062	0.034	16.971	0.304	0.304	0.000	0.000	0.000	0.000
78	A	81	PRO	0	-0.026	0.003	12.902	-0.503	-0.503	0.000	0.000	0.000	0.000
79	A	82	THR	0	-0.006	-0.013	13.344	1.421	1.421	0.000	0.000	0.000	0.000
80	A	83	ALA	0	-0.046	-0.006	13.240	-1.681	-1.681	0.000	0.000	0.000	0.000
81	A	84	VAL	0	0.001	-0.007	13.284	0.937	0.937	0.000	0.000	0.000	0.000
82	A	85	LEU	0	0.001	0.010	15.659	-0.806	-0.806	0.000	0.000	0.000	0.000
83	A	86	TYR	0	0.019	-0.009	14.156	-0.554	-0.554	0.000	0.000	0.000	0.000
84	A	87	VAL	0	0.007	0.009	19.673	-0.215	-0.215	0.000	0.000	0.000	0.000
85	A	88	THR	0	-0.075	-0.041	19.563	-0.255	-0.255	0.000	0.000	0.000	0.000
86	A	89	GLU	-1	-0.853	-0.916	22.548	-11.615	-11.615	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.030	0.015	25.757	-0.103	-0.103	0.000	0.000	0.000	0.000
88	A	91	ASP	-1	-0.778	-0.892	28.681	-9.689	-9.689	0.000	0.000	0.000	0.000
89	A	92	PRO	0	0.012	0.024	27.133	-0.364	-0.364	0.000	0.000	0.000	0.000
90	A	93	VAL	0	0.003	-0.007	27.306	-0.311	-0.311	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.819	-0.908	29.104	-9.738	-9.738	0.000	0.000	0.000	0.000
92	A	95	ALA	0	-0.001	-0.006	23.799	-0.133	-0.133	0.000	0.000	0.000	0.000
93	A	96	VAL	0	-0.004	0.001	25.281	-0.301	-0.301	0.000	0.000	0.000	0.000
94	A	97	LYS	1	0.895	0.947	26.941	8.989	8.989	0.000	0.000	0.000	0.000
95	A	98	ILE	0	-0.026	-0.005	24.627	0.091	0.091	0.000	0.000	0.000	0.000
96	A	99	ILE	0	-0.013	-0.005	20.894	-0.052	-0.052	0.000	0.000	0.000	0.000
97	A	100	TYR	0	-0.015	-0.039	24.925	0.103	0.103	0.000	0.000	0.000	0.000
98	A	101	ASN	0	-0.026	-0.021	28.131	0.063	0.063	0.000	0.000	0.000	0.000
99	A	102	PHE	0	0.052	0.031	21.705	0.043	0.043	0.000	0.000	0.000	0.000
100	A	103	TYR	0	0.014	-0.038	20.844	-0.255	-0.255	0.000	0.000	0.000	0.000
101	A	104	LYS	1	0.897	0.954	26.564	9.187	9.187	0.000	0.000	0.000	0.000
102	A	105	ASP	-1	-0.849	-0.907	28.725	-9.800	-9.800	0.000	0.000	0.000	0.000
103	A	106	LYS	1	0.775	0.891	24.757	11.580	11.580	0.000	0.000	0.000	0.000
104	A	107	LYS	1	0.867	0.937	27.931	9.042	9.042	0.000	0.000	0.000	0.000
105	A	108	ALA	0	0.016	0.025	25.801	0.089	0.089	0.000	0.000	0.000	0.000
106	A	109	ASP	-1	-0.796	-0.879	27.657	-10.373	-10.373	0.000	0.000	0.000	0.000
107	A	110	LEU	0	0.007	-0.014	26.773	-0.419	-0.419	0.000	0.000	0.000	0.000
108	A	111	SER	0	-0.056	-0.048	27.193	-0.286	-0.286	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.835	0.913	21.012	13.050	13.050	0.000	0.000	0.000	0.000
110	A	113	LEU	0	-0.050	-0.013	22.364	-0.801	-0.801	0.000	0.000	0.000	0.000
111	A	114	LYS	1	0.878	0.920	18.325	15.381	15.381	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.048	0.027	23.601	0.428	0.428	0.000	0.000	0.000	0.000
113	A	116	GLY	0	-0.043	-0.031	22.660	-0.668	-0.668	0.000	0.000	0.000	0.000
114	A	117	PHE	0	-0.015	-0.001	22.006	0.247	0.247	0.000	0.000	0.000	0.000
115	A	118	LEU	0	0.014	0.001	24.823	-0.336	-0.336	0.000	0.000	0.000	0.000
116	A	119	GLU	-1	-0.833	-0.909	27.296	-9.483	-9.483	0.000	0.000	0.000	0.000
117	A	120	GLY	0	0.037	0.039	27.192	0.245	0.245	0.000	0.000	0.000	0.000
118	A	121	LYS	1	0.805	0.881	28.125	9.458	9.458	0.000	0.000	0.000	0.000
119	A	122	LYS	1	0.831	0.911	26.264	10.904	10.904	0.000	0.000	0.000	0.000
120	A	123	PHE	0	-0.036	-0.009	24.955	0.422	0.422	0.000	0.000	0.000	0.000
121	A	124	THR	0	0.015	-0.020	26.931	-0.463	-0.463	0.000	0.000	0.000	0.000
122	A	125	ALA	0	0.059	0.022	27.145	0.051	0.051	0.000	0.000	0.000	0.000
123	A	126	GLU	-1	-0.872	-0.920	28.393	-9.711	-9.711	0.000	0.000	0.000	0.000
124	A	127	GLU	-1	-0.841	-0.908	30.797	-9.181	-9.181	0.000	0.000	0.000	0.000
125	A	128	VAL	0	-0.016	0.011	26.618	0.072	0.072	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.790	-0.852	29.623	-8.603	-8.603	0.000	0.000	0.000	0.000
127	A	130	ASN	0	-0.021	-0.024	32.670	0.236	0.236	0.000	0.000	0.000	0.000
128	A	131	ILE	0	0.006	0.004	29.203	0.167	0.167	0.000	0.000	0.000	0.000
129	A	132	ALA	0	-0.016	-0.013	30.804	0.074	0.074	0.000	0.000	0.000	0.000
130	A	133	LYS	1	0.847	0.909	32.374	8.357	8.357	0.000	0.000	0.000	0.000
131	A	134	LEU	0	-0.039	0.011	33.435	0.272	0.272	0.000	0.000	0.000	0.000
132	A	135	PRO	0	0.029	0.014	35.960	-0.110	-0.110	0.000	0.000	0.000	0.000
133	A	136	SER	0	0.008	0.005	34.564	-0.171	-0.171	0.000	0.000	0.000	0.000
134	A	137	LYS	1	0.852	0.882	32.294	9.576	9.576	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.955	-0.973	35.747	-8.068	-8.068	0.000	0.000	0.000	0.000
136	A	139	GLU	-1	-0.850	-0.926	38.066	-7.644	-7.644	0.000	0.000	0.000	0.000
137	A	140	LEU	0	0.002	-0.009	36.720	0.275	0.275	0.000	0.000	0.000	0.000
138	A	141	TYR	0	0.010	0.009	37.092	0.145	0.145	0.000	0.000	0.000	0.000
139	A	142	ALA	0	0.025	0.020	41.943	0.221	0.221	0.000	0.000	0.000	0.000
140	A	143	MET	0	-0.042	-0.028	42.872	0.202	0.202	0.000	0.000	0.000	0.000
141	A	144	LEU	0	0.004	0.006	43.511	0.198	0.198	0.000	0.000	0.000	0.000
142	A	145	VAL	0	0.021	0.006	45.811	0.186	0.186	0.000	0.000	0.000	0.000
143	A	146	GLY	0	0.002	0.002	47.967	0.168	0.168	0.000	0.000	0.000	0.000
144	A	147	ARG	1	0.877	0.930	47.055	6.739	6.739	0.000	0.000	0.000	0.000
145	A	148	VAL	0	0.001	0.004	49.161	0.133	0.133	0.000	0.000	0.000	0.000
146	A	149	LYS	1	0.969	0.986	51.771	5.852	5.852	0.000	0.000	0.000	0.000
147	A	150	ALA	0	0.015	0.017	53.255	0.129	0.129	0.000	0.000	0.000	0.000
148	A	151	PRO	0	0.027	0.009	55.075	0.103	0.103	0.000	0.000	0.000	0.000
149	A	152	ILE	0	0.021	0.020	57.365	0.107	0.107	0.000	0.000	0.000	0.000
150	A	153	THR	0	-0.015	-0.018	55.382	0.094	0.094	0.000	0.000	0.000	0.000
151	A	154	GLY	0	0.038	0.021	58.564	0.065	0.065	0.000	0.000	0.000	0.000
152	A	155	LEU	0	0.020	0.017	60.328	0.083	0.083	0.000	0.000	0.000	0.000
153	A	156	VAL	0	0.026	0.010	61.660	0.088	0.088	0.000	0.000	0.000	0.000
154	A	157	PHE	0	-0.028	-0.010	59.002	0.076	0.076	0.000	0.000	0.000	0.000
155	A	158	ALA	0	0.011	0.010	62.986	0.051	0.051	0.000	0.000	0.000	0.000
156	A	159	LEU	0	0.004	0.002	65.612	0.074	0.074	0.000	0.000	0.000	0.000
157	A	160	SER	0	-0.019	-0.029	65.203	0.043	0.043	0.000	0.000	0.000	0.000
158	A	161	GLY	0	0.014	0.007	66.811	0.009	0.009	0.000	0.000	0.000	0.000
159	A	162	ILE	0	0.006	0.009	67.360	0.034	0.034	0.000	0.000	0.000	0.000
160	A	163	LEU	0	0.020	0.006	70.692	0.043	0.043	0.000	0.000	0.000	0.000
161	A	164	ARG	1	0.898	0.949	64.400	4.937	4.937	0.000	0.000	0.000	0.000
162	A	165	ASN	0	0.015	0.005	68.348	-0.035	-0.035	0.000	0.000	0.000	0.000
163	A	166	LEU	0	0.008	0.021	70.592	0.031	0.031	0.000	0.000	0.000	0.000
164	A	167	VAL	0	0.044	0.006	70.631	0.038	0.038	0.000	0.000	0.000	0.000
165	A	168	TYR	0	-0.002	0.012	66.756	0.003	0.003	0.000	0.000	0.000	0.000
166	A	169	VAL	0	0.020	0.003	70.731	0.018	0.018	0.000	0.000	0.000	0.000
167	A	170	LEU	0	-0.007	-0.003	73.885	0.045	0.045	0.000	0.000	0.000	0.000
168	A	171	ASN	0	-0.023	-0.025	71.329	0.036	0.036	0.000	0.000	0.000	0.000
169	A	172	ALA	0	0.038	0.028	72.164	0.003	0.003	0.000	0.000	0.000	0.000
170	A	173	ILE	0	-0.077	-0.043	73.539	0.046	0.046	0.000	0.000	0.000	0.000
171	A	174	LYS	1	0.804	0.897	71.915	4.465	4.465	0.000	0.000	0.000	0.000
172	A	175	GLU	-1	-0.809	-0.906	70.817	-4.447	-4.447	0.000	0.000	0.000	0.000
173	A	176	LYS	1	0.884	0.961	74.254	4.052	4.052	0.000	0.000	0.000	0.000
174	A	177	LYS	1	0.940	0.986	76.972	3.985	3.985	0.000	0.000	0.000	0.000

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