FMO DATABASE

FMODB ID: 98N82

Calculation Name: 1ZS3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZS3

Chain ID: A

ChEMBL ID:

UniProt ID:

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	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	171
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1780927.238481
FMO2-HF: Nuclear repulsion	1712652.459084
FMO2-HF: Total energy	-68274.779397
FMO2-MP2: Total energy	-68476.047196

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:3:THR)

Summations of interaction energy for fragment #1(A:3:THR)

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.
-1.926	-12.562	28.403	-10.58	-7.185	-0.039

Interaction energy analysis for fragmet #1(A:3:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.063

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	5	LEU	0	0.102	0.077	3.762	-2.704	0.038	0.001	-1.387	-1.355	0.001
4	A	6	MET	0	0.066	0.062	2.089	-0.205	-14.104	27.406	-8.702	-4.805	-0.038
5	A	7	ILE	0	-0.059	-0.046	2.426	0.279	0.800	0.996	-0.491	-1.025	-0.002
6	A	8	ASP	-1	-0.879	-0.941	5.402	0.205	0.205	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.992	-0.974	7.701	-1.646	-1.646	0.000	0.000	0.000	0.000
8	A	10	LYS	1	0.918	0.945	7.206	1.908	1.908	0.000	0.000	0.000	0.000
9	A	11	TYR	0	0.056	0.043	9.691	0.196	0.196	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.032	0.016	11.529	0.128	0.128	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.956	0.968	13.343	0.780	0.780	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.970	-0.973	14.028	-0.374	-0.374	0.000	0.000	0.000	0.000
13	A	15	LEU	0	0.031	-0.002	15.206	0.069	0.069	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.954	-0.956	17.631	-0.296	-0.296	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.903	0.940	18.851	0.372	0.372	0.000	0.000	0.000	0.000
16	A	18	ALA	0	0.004	0.007	19.818	0.033	0.033	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.969	-0.982	21.491	-0.145	-0.145	0.000	0.000	0.000	0.000
18	A	20	ILE	0	-0.008	-0.009	22.554	0.022	0.022	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.899	-0.961	23.360	-0.240	-0.240	0.000	0.000	0.000	0.000
20	A	22	HIS	0	-0.045	-0.035	24.212	0.027	0.027	0.000	0.000	0.000	0.000
21	A	23	HIS	0	-0.038	-0.006	27.570	0.019	0.019	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.856	0.932	27.432	0.208	0.208	0.000	0.000	0.000	0.000
23	A	25	PRO	0	-0.042	-0.017	30.224	0.005	0.005	0.000	0.000	0.000	0.000
24	A	26	THR	0	0.052	0.042	25.960	0.008	0.008	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.016	-0.029	29.130	0.010	0.010	0.000	0.000	0.000	0.000
26	A	28	GLY	0	0.061	0.021	25.224	0.010	0.010	0.000	0.000	0.000	0.000
27	A	29	ALA	0	0.015	0.031	25.370	0.003	0.003	0.000	0.000	0.000	0.000
28	A	30	MET	0	-0.047	-0.030	26.391	0.016	0.016	0.000	0.000	0.000	0.000
29	A	31	LEU	0	0.022	-0.010	27.261	0.014	0.014	0.000	0.000	0.000	0.000
30	A	32	GLY	0	0.077	0.053	25.215	0.005	0.005	0.000	0.000	0.000	0.000
31	A	33	HIS	1	0.803	0.858	25.897	0.104	0.104	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.049	0.005	29.015	0.010	0.010	0.000	0.000	0.000	0.000
33	A	35	LEU	0	0.085	0.028	24.194	0.010	0.010	0.000	0.000	0.000	0.000
34	A	36	SER	0	-0.013	0.002	25.455	0.010	0.010	0.000	0.000	0.000	0.000
35	A	37	ASN	0	0.007	-0.011	27.345	0.012	0.012	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.006	0.023	29.188	0.006	0.006	0.000	0.000	0.000	0.000
37	A	39	PHE	0	0.023	0.012	25.261	0.011	0.011	0.000	0.000	0.000	0.000
38	A	40	ILE	0	-0.001	0.000	27.979	0.010	0.010	0.000	0.000	0.000	0.000
39	A	41	GLH	0	-0.040	-0.083	30.774	0.005	0.005	0.000	0.000	0.000	0.000
40	A	42	ASN	0	0.052	0.024	29.336	0.005	0.005	0.000	0.000	0.000	0.000
41	A	43	ILE	0	-0.005	0.030	28.256	0.007	0.007	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.919	0.943	32.627	0.009	0.009	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.017	0.002	35.735	0.003	0.003	0.000	0.000	0.000	0.000
44	A	46	THR	0	-0.018	-0.029	33.357	0.003	0.003	0.000	0.000	0.000	0.000
45	A	47	GLN	0	-0.094	-0.046	35.987	0.001	0.001	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.009	-0.007	37.698	0.002	0.002	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.016	0.018	39.568	0.000	0.000	0.000	0.000	0.000	0.000
48	A	50	ILE	0	-0.070	-0.036	36.627	0.002	0.002	0.000	0.000	0.000	0.000
49	A	51	TYR	0	-0.034	-0.022	38.948	0.003	0.003	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.016	0.017	43.475	0.000	0.000	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.904	0.949	45.975	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	54	SER	0	-0.013	0.003	49.264	0.001	0.001	0.000	0.000	0.000	0.000
53	A	55	PRO	0	0.060	0.017	47.808	0.000	0.000	0.000	0.000	0.000	0.000
54	A	56	VAL	0	0.015	0.012	47.513	0.000	0.000	0.000	0.000	0.000	0.000
55	A	57	LYS	1	0.970	0.972	47.221	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	58	CYS	0	-0.032	0.001	43.921	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.976	-0.983	42.671	0.005	0.005	0.000	0.000	0.000	0.000
58	A	60	TYR	0	0.065	0.041	42.592	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.013	-0.019	41.034	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	62	ARG	1	0.892	0.938	38.340	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.942	-0.963	37.658	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	64	ILE	0	-0.026	-0.012	37.845	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	65	ALA	0	-0.006	0.003	34.506	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	66	GLN	0	-0.007	-0.006	33.317	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.939	0.977	33.326	0.026	0.026	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.849	-0.938	32.627	-0.041	-0.041	0.000	0.000	0.000	0.000
67	A	69	VAL	0	-0.028	-0.020	27.828	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.889	-0.948	28.797	-0.034	-0.034	0.000	0.000	0.000	0.000
69	A	71	TYR	0	-0.028	-0.019	30.331	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	72	PHE	0	-0.030	-0.001	22.720	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	73	PHE	0	0.005	-0.013	22.658	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.887	0.973	26.097	0.057	0.057	0.000	0.000	0.000	0.000
73	A	75	ILE	0	-0.009	-0.027	27.687	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	76	SER	0	-0.018	-0.004	22.462	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.896	-0.944	23.345	-0.138	-0.138	0.000	0.000	0.000	0.000
76	A	78	LEU	0	-0.054	-0.019	24.495	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.041	-0.031	23.416	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.016	-0.010	17.820	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	81	ASP	-1	-0.954	-0.951	21.438	-0.183	-0.183	0.000	0.000	0.000	0.000
80	A	82	GLU	-1	-0.985	-1.014	24.125	-0.168	-0.168	0.000	0.000	0.000	0.000
81	A	83	ASN	0	-0.135	-0.055	18.628	-0.039	-0.039	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.937	-0.964	21.038	-0.269	-0.269	0.000	0.000	0.000	0.000
83	A	85	ILE	0	-0.022	-0.021	15.694	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	86	VAL	0	0.003	-0.004	18.541	0.029	0.029	0.000	0.000	0.000	0.000
85	A	87	PRO	0	-0.028	-0.006	18.760	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	88	SER	0	-0.004	0.004	16.810	0.017	0.017	0.000	0.000	0.000	0.000
87	A	89	THR	0	0.048	0.017	16.530	0.031	0.031	0.000	0.000	0.000	0.000
88	A	90	THR	0	0.034	-0.002	19.643	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.925	-0.960	18.491	0.014	0.014	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.895	-0.950	17.519	-0.175	-0.175	0.000	0.000	0.000	0.000
91	A	93	PHE	0	-0.050	-0.023	21.896	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	94	LEU	0	0.022	-0.003	24.881	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.898	0.986	22.255	0.128	0.128	0.000	0.000	0.000	0.000
94	A	96	TYR	0	-0.043	-0.037	21.217	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	97	HIS	0	0.070	0.066	27.222	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.874	0.931	29.987	0.066	0.066	0.000	0.000	0.000	0.000
97	A	99	PHE	0	-0.047	-0.037	33.426	0.000	0.000	0.000	0.000	0.000	0.000
98	A	100	ILE	0	0.044	0.059	34.382	0.003	0.003	0.000	0.000	0.000	0.000
99	A	101	THR	0	-0.042	-0.046	34.670	0.000	0.000	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.919	-0.946	31.554	0.014	0.014	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.817	-0.941	36.103	0.013	0.013	0.000	0.000	0.000	0.000
102	A	104	PRO	0	-0.036	-0.016	36.467	0.001	0.001	0.000	0.000	0.000	0.000
103	A	105	LYS	1	0.908	0.946	38.851	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.081	0.046	40.759	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	107	LYS	1	0.875	0.959	38.164	-0.038	-0.038	0.000	0.000	0.000	0.000
106	A	108	TYR	0	-0.076	-0.054	43.154	0.001	0.001	0.000	0.000	0.000	0.000
107	A	109	TRP	0	0.000	0.015	43.169	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	110	THR	0	0.002	0.012	47.460	0.002	0.002	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.792	-0.915	48.177	0.009	0.009	0.000	0.000	0.000	0.000
110	A	112	GLU	-1	-0.900	-0.971	48.606	0.003	0.003	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.865	-0.933	48.187	0.001	0.001	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.071	-0.041	42.879	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.011	0.005	44.403	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.891	-0.949	45.708	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	117	SER	0	-0.070	-0.016	42.755	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	118	PHE	0	0.008	-0.015	38.340	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	119	ILE	0	-0.006	0.020	42.081	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	120	VAL	0	0.030	0.015	42.458	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.771	-0.828	38.110	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	122	PHE	0	-0.009	-0.008	37.861	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	123	GLN	0	-0.021	-0.013	40.236	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.044	-0.015	38.729	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	125	GLN	0	-0.031	-0.030	35.094	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	126	ASN	0	0.047	0.007	36.444	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	127	MET	0	-0.059	-0.019	38.706	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	128	PHE	0	-0.029	-0.029	32.879	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	129	ILE	0	0.056	0.045	34.441	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	130	THR	0	0.019	0.004	35.671	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.858	0.928	35.686	0.073	0.073	0.000	0.000	0.000	0.000
130	A	132	ALA	0	0.081	0.038	32.058	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	133	ILE	0	0.008	0.023	33.769	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.904	0.946	36.322	0.067	0.067	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.059	-0.018	32.271	0.000	0.000	0.000	0.000	0.000	0.000
134	A	136	ALA	0	0.064	0.038	32.442	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	137	ASN	0	-0.005	-0.010	33.406	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	138	LYS	1	0.872	0.949	35.722	0.100	0.100	0.000	0.000	0.000	0.000
137	A	139	GLU	-1	-0.834	-0.912	29.324	-0.169	-0.169	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-0.960	-0.967	32.139	-0.135	-0.135	0.000	0.000	0.000	0.000
139	A	141	LYS	1	0.905	0.964	26.706	0.183	0.183	0.000	0.000	0.000	0.000
140	A	142	PHE	0	0.036	-0.006	31.774	0.007	0.007	0.000	0.000	0.000	0.000
141	A	143	ALA	0	0.017	0.014	31.324	0.008	0.008	0.000	0.000	0.000	0.000
142	A	144	LEU	0	0.067	0.029	28.211	0.008	0.008	0.000	0.000	0.000	0.000
143	A	145	ALA	0	-0.009	-0.004	31.423	0.008	0.008	0.000	0.000	0.000	0.000
144	A	146	ALA	0	-0.019	-0.012	34.701	0.007	0.007	0.000	0.000	0.000	0.000
145	A	147	GLY	0	0.026	0.013	33.050	0.007	0.007	0.000	0.000	0.000	0.000
146	A	148	VAL	0	0.008	-0.003	32.111	0.006	0.006	0.000	0.000	0.000	0.000
147	A	149	VAL	0	-0.039	-0.021	34.567	0.006	0.006	0.000	0.000	0.000	0.000
148	A	150	GLU	-1	-0.887	-0.950	36.597	-0.055	-0.055	0.000	0.000	0.000	0.000
149	A	151	LEU	0	0.022	0.024	32.932	0.004	0.004	0.000	0.000	0.000	0.000
150	A	152	TYR	0	-0.035	-0.016	36.787	0.005	0.005	0.000	0.000	0.000	0.000
151	A	153	GLY	0	-0.008	-0.005	39.307	0.004	0.004	0.000	0.000	0.000	0.000
152	A	154	TYR	0	0.043	0.017	37.940	0.004	0.004	0.000	0.000	0.000	0.000
153	A	155	ASN	0	0.054	0.014	36.889	0.006	0.006	0.000	0.000	0.000	0.000
154	A	156	LEU	0	-0.035	-0.025	40.702	0.003	0.003	0.000	0.000	0.000	0.000
155	A	157	GLN	0	-0.074	-0.016	43.902	0.001	0.001	0.000	0.000	0.000	0.000
156	A	158	VAL	0	0.057	0.021	40.788	0.003	0.003	0.000	0.000	0.000	0.000
157	A	159	ILE	0	-0.009	0.001	42.977	0.003	0.003	0.000	0.000	0.000	0.000
158	A	160	ARG	1	0.940	0.962	45.769	0.024	0.024	0.000	0.000	0.000	0.000
159	A	161	ASN	0	-0.041	-0.021	46.352	0.001	0.001	0.000	0.000	0.000	0.000
160	A	162	LEU	0	0.014	0.000	43.385	0.002	0.002	0.000	0.000	0.000	0.000
161	A	163	ALA	0	-0.001	0.005	48.076	0.001	0.001	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.016	0.007	50.762	0.001	0.001	0.000	0.000	0.000	0.000
163	A	165	ASP	-1	-0.938	-0.971	50.347	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.072	-0.019	49.646	0.002	0.002	0.000	0.000	0.000	0.000
165	A	167	GLY	0	-0.067	-0.032	53.563	0.000	0.000	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.894	0.965	53.628	0.008	0.008	0.000	0.000	0.000	0.000
167	A	169	SER	0	0.012	0.007	54.628	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	170	VAL	0	-0.012	-0.024	49.517	0.000	0.000	0.000	0.000	0.000	0.000
169	A	171	ALA	0	-0.054	-0.038	52.257	0.000	0.000	0.000	0.000	0.000	0.000
170	A	172	ASP	-1	-0.886	-0.929	54.454	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	173	PHE	0	-0.012	-0.001	49.380	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:THR)