FMO DATABASE

FMODB ID: 7636K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1793690.034578
FMO2-HF: Nuclear repulsion	1725412.951015
FMO2-HF: Total energy	-68277.083563
FMO2-MP2: Total energy	-68478.554059

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.
-3.749	-1.399	7.344	-3.783	-5.911	-0.011

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 : 0.030 / q_NPA : 0.000

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	0.143	0.091	3.924	-2.317	-0.548	0.001	-0.796	-0.975	0.003
4	A	6	MET	0	-0.033	-0.009	2.148	-2.353	-2.631	6.681	-2.500	-3.902	-0.011
5	A	7	ILE	0	-0.053	-0.034	2.511	-0.213	0.646	0.662	-0.487	-1.034	-0.003
6	A	8	ASP	-1	-0.851	-0.933	5.736	-0.023	-0.023	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.849	-0.915	8.269	-0.899	-0.899	0.000	0.000	0.000	0.000
8	A	10	LYS	1	0.920	0.969	7.638	1.305	1.305	0.000	0.000	0.000	0.000
9	A	11	TYR	0	0.049	0.028	9.874	0.168	0.168	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.008	0.000	11.747	0.107	0.107	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.818	0.891	11.752	0.926	0.926	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.932	-0.965	13.657	-0.298	-0.298	0.000	0.000	0.000	0.000
13	A	15	LEU	0	-0.016	-0.015	15.596	0.062	0.062	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.935	-0.958	17.810	-0.238	-0.238	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.853	0.905	19.045	0.259	0.259	0.000	0.000	0.000	0.000
16	A	18	ALA	0	-0.011	-0.004	19.768	0.030	0.030	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.893	-0.940	21.525	-0.104	-0.104	0.000	0.000	0.000	0.000
18	A	20	ILE	0	0.025	0.011	22.940	0.021	0.021	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.814	-0.886	23.724	-0.174	-0.174	0.000	0.000	0.000	0.000
20	A	22	HIS	0	-0.025	-0.032	24.341	0.024	0.024	0.000	0.000	0.000	0.000
21	A	23	HIS	0	-0.073	-0.041	27.675	0.018	0.018	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.753	0.885	26.832	0.161	0.161	0.000	0.000	0.000	0.000
23	A	25	PRO	0	-0.070	-0.015	30.257	0.006	0.006	0.000	0.000	0.000	0.000
24	A	26	THR	0	0.069	0.020	26.085	0.006	0.006	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.010	-0.023	29.325	0.008	0.008	0.000	0.000	0.000	0.000
26	A	28	GLY	0	0.063	0.032	25.438	0.007	0.007	0.000	0.000	0.000	0.000
27	A	29	ALA	0	-0.005	0.009	25.743	0.005	0.005	0.000	0.000	0.000	0.000
28	A	30	MET	0	-0.080	-0.041	26.674	0.013	0.013	0.000	0.000	0.000	0.000
29	A	31	LEU	0	0.025	-0.008	27.494	0.010	0.010	0.000	0.000	0.000	0.000
30	A	32	GLY	0	0.052	0.043	25.085	0.006	0.006	0.000	0.000	0.000	0.000
31	A	33	HIS	1	0.764	0.880	25.857	0.076	0.076	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.002	0.011	29.021	0.007	0.007	0.000	0.000	0.000	0.000
33	A	35	LEU	0	0.057	0.034	24.310	0.007	0.007	0.000	0.000	0.000	0.000
34	A	36	SER	0	0.001	-0.006	25.769	0.009	0.009	0.000	0.000	0.000	0.000
35	A	37	ASN	0	-0.041	-0.034	27.432	0.006	0.006	0.000	0.000	0.000	0.000
36	A	38	LEU	0	0.010	0.021	29.560	0.005	0.005	0.000	0.000	0.000	0.000
37	A	39	PHE	0	0.018	0.015	25.057	0.008	0.008	0.000	0.000	0.000	0.000
38	A	40	ILE	0	0.017	-0.001	28.190	0.007	0.007	0.000	0.000	0.000	0.000
39	A	41	GLH	0	-0.054	-0.049	30.999	0.003	0.003	0.000	0.000	0.000	0.000
40	A	42	ASN	0	0.048	0.016	29.419	0.004	0.004	0.000	0.000	0.000	0.000
41	A	43	ILE	0	-0.033	0.009	28.533	0.005	0.005	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.844	0.899	32.560	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.004	0.004	35.967	0.002	0.002	0.000	0.000	0.000	0.000
44	A	46	THR	0	-0.007	-0.004	33.406	0.002	0.002	0.000	0.000	0.000	0.000
45	A	47	GLN	0	-0.084	-0.052	36.051	0.000	0.000	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.012	-0.003	37.530	0.001	0.001	0.000	0.000	0.000	0.000
47	A	49	GLY	0	0.036	0.021	39.615	0.000	0.000	0.000	0.000	0.000	0.000
48	A	50	ILE	0	-0.070	-0.024	36.323	0.002	0.002	0.000	0.000	0.000	0.000
49	A	51	TYR	0	-0.012	-0.002	38.649	0.003	0.003	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.031	0.033	43.323	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.778	0.855	45.827	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	54	SER	0	0.000	0.004	49.196	0.001	0.001	0.000	0.000	0.000	0.000
53	A	55	PRO	0	0.037	0.016	47.461	0.000	0.000	0.000	0.000	0.000	0.000
54	A	56	VAL	0	0.042	0.017	46.880	0.000	0.000	0.000	0.000	0.000	0.000
55	A	57	LYS	1	0.832	0.916	47.009	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	58	CYS	0	-0.065	-0.024	43.619	0.000	0.000	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.970	-0.981	42.413	0.016	0.016	0.000	0.000	0.000	0.000
58	A	60	TYR	0	0.050	0.017	42.288	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.010	-0.007	40.959	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	62	ARG	1	0.850	0.903	38.175	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.954	-0.962	37.555	0.003	0.003	0.000	0.000	0.000	0.000
62	A	64	ILE	0	0.010	-0.004	37.767	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	65	ALA	0	-0.014	-0.004	34.782	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	66	GLN	0	-0.047	-0.027	33.206	0.002	0.002	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.878	0.925	33.112	0.007	0.007	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.769	-0.899	32.581	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	69	VAL	0	-0.017	-0.009	27.833	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.834	-0.895	29.030	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	71	TYR	0	0.004	-0.002	30.357	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	72	PHE	0	-0.023	-0.001	23.014	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	73	PHE	0	0.002	0.009	22.470	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.848	0.913	26.184	0.025	0.025	0.000	0.000	0.000	0.000
73	A	75	ILE	0	-0.013	-0.020	27.510	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	76	SER	0	-0.015	-0.027	22.584	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.903	-0.952	23.189	-0.064	-0.064	0.000	0.000	0.000	0.000
76	A	78	LEU	0	-0.023	-0.013	24.326	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.028	-0.020	23.243	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.034	-0.013	18.207	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	81	ASP	-1	-0.921	-0.950	21.571	-0.109	-0.109	0.000	0.000	0.000	0.000
80	A	82	GLU	-1	-0.920	-0.971	24.190	-0.104	-0.104	0.000	0.000	0.000	0.000
81	A	83	ASN	0	-0.106	-0.060	19.080	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.824	-0.888	21.227	-0.196	-0.196	0.000	0.000	0.000	0.000
83	A	85	ILE	0	-0.026	-0.018	15.339	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	86	VAL	0	-0.003	-0.002	18.745	0.018	0.018	0.000	0.000	0.000	0.000
85	A	87	PRO	0	-0.063	-0.020	19.028	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	88	SER	0	-0.026	-0.020	16.832	0.011	0.011	0.000	0.000	0.000	0.000
87	A	89	THR	0	-0.001	-0.015	16.513	0.029	0.029	0.000	0.000	0.000	0.000
88	A	90	THR	0	0.038	-0.004	19.798	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.937	-0.957	18.136	0.045	0.045	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.806	-0.882	18.263	-0.100	-0.100	0.000	0.000	0.000	0.000
91	A	93	PHE	0	-0.006	-0.009	21.885	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	94	LEU	0	0.044	0.018	25.013	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.885	0.967	21.360	0.101	0.101	0.000	0.000	0.000	0.000
94	A	96	TYR	0	0.000	-0.012	20.778	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	97	HIS	0	0.043	0.024	27.123	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.821	0.911	29.586	0.036	0.036	0.000	0.000	0.000	0.000
97	A	99	PHE	0	-0.015	-0.014	33.404	0.000	0.000	0.000	0.000	0.000	0.000
98	A	100	ILE	0	0.020	0.037	34.381	0.002	0.002	0.000	0.000	0.000	0.000
99	A	101	THR	0	-0.014	-0.014	35.065	0.000	0.000	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.890	-0.941	31.596	0.023	0.023	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.764	-0.878	36.110	0.020	0.020	0.000	0.000	0.000	0.000
102	A	104	PRO	0	0.000	0.003	35.826	0.001	0.001	0.000	0.000	0.000	0.000
103	A	105	LYS	1	0.826	0.877	38.289	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.054	0.029	40.566	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	107	LYS	1	0.847	0.932	38.431	-0.040	-0.040	0.000	0.000	0.000	0.000
106	A	108	TYR	0	-0.060	-0.038	43.100	0.001	0.001	0.000	0.000	0.000	0.000
107	A	109	TRP	0	-0.020	0.016	42.412	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	110	THR	0	-0.006	0.000	47.576	0.002	0.002	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.745	-0.871	47.596	0.015	0.015	0.000	0.000	0.000	0.000
110	A	112	GLU	-1	-0.804	-0.905	48.062	0.009	0.009	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.811	-0.909	47.867	0.008	0.008	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.054	-0.019	42.483	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	115	LEU	0	0.009	0.011	44.356	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.786	-0.876	45.992	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	117	SER	0	-0.068	-0.052	43.019	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	118	PHE	0	0.024	0.004	38.458	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	119	ILE	0	-0.002	0.018	42.072	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	120	VAL	0	0.018	0.010	42.408	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.768	-0.845	38.229	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	122	PHE	0	0.021	-0.001	37.558	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	123	GLN	0	-0.040	-0.029	40.208	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.009	-0.009	38.516	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	125	GLN	0	-0.038	-0.025	35.234	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	126	ASN	0	0.063	0.025	36.555	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	127	MET	0	-0.021	0.018	38.516	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	128	PHE	0	-0.030	-0.014	32.922	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	129	ILE	0	0.063	0.042	34.584	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	130	THR	0	-0.014	-0.026	35.784	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.809	0.891	35.655	0.048	0.048	0.000	0.000	0.000	0.000
130	A	132	ALA	0	0.058	0.028	32.296	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	133	ILE	0	0.041	0.033	33.761	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.907	0.958	36.291	0.043	0.043	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.047	-0.017	32.321	0.000	0.000	0.000	0.000	0.000	0.000
134	A	136	ALA	0	0.056	0.025	32.198	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	137	ASN	0	-0.050	-0.037	33.149	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	138	LYS	1	0.896	0.951	35.415	0.072	0.072	0.000	0.000	0.000	0.000
137	A	139	GLU	-1	-0.827	-0.902	29.230	-0.120	-0.120	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-0.936	-0.962	31.996	-0.091	-0.091	0.000	0.000	0.000	0.000
139	A	141	LYS	1	0.831	0.936	26.183	0.137	0.137	0.000	0.000	0.000	0.000
140	A	142	PHE	0	-0.019	-0.030	31.660	0.007	0.007	0.000	0.000	0.000	0.000
141	A	143	ALA	0	-0.017	0.000	30.978	0.006	0.006	0.000	0.000	0.000	0.000
142	A	144	LEU	0	0.029	0.013	27.762	0.007	0.007	0.000	0.000	0.000	0.000
143	A	145	ALA	0	-0.021	-0.020	31.075	0.006	0.006	0.000	0.000	0.000	0.000
144	A	146	ALA	0	-0.021	-0.009	34.447	0.005	0.005	0.000	0.000	0.000	0.000
145	A	147	GLY	0	0.047	0.028	32.878	0.005	0.005	0.000	0.000	0.000	0.000
146	A	148	VAL	0	-0.011	-0.009	31.839	0.005	0.005	0.000	0.000	0.000	0.000
147	A	149	VAL	0	-0.036	-0.025	34.414	0.004	0.004	0.000	0.000	0.000	0.000
148	A	150	GLU	-1	-0.838	-0.898	36.122	-0.030	-0.030	0.000	0.000	0.000	0.000
149	A	151	LEU	0	0.027	0.031	33.028	0.003	0.003	0.000	0.000	0.000	0.000
150	A	152	TYR	0	-0.013	-0.006	36.815	0.003	0.003	0.000	0.000	0.000	0.000
151	A	153	GLY	0	-0.005	-0.004	39.486	0.002	0.002	0.000	0.000	0.000	0.000
152	A	154	TYR	0	-0.005	-0.011	37.303	0.003	0.003	0.000	0.000	0.000	0.000
153	A	155	ASN	0	0.040	0.006	36.878	0.004	0.004	0.000	0.000	0.000	0.000
154	A	156	LEU	0	-0.053	-0.026	40.882	0.002	0.002	0.000	0.000	0.000	0.000
155	A	157	GLN	0	-0.066	-0.019	44.038	0.000	0.000	0.000	0.000	0.000	0.000
156	A	158	VAL	0	0.025	0.015	40.792	0.002	0.002	0.000	0.000	0.000	0.000
157	A	159	ILE	0	-0.009	-0.004	42.848	0.002	0.002	0.000	0.000	0.000	0.000
158	A	160	ARG	1	0.946	0.968	45.680	0.011	0.011	0.000	0.000	0.000	0.000
159	A	161	ASN	0	-0.033	-0.019	46.739	0.000	0.000	0.000	0.000	0.000	0.000
160	A	162	LEU	0	-0.007	0.001	43.232	0.002	0.002	0.000	0.000	0.000	0.000
161	A	163	ALA	0	-0.001	-0.003	47.917	0.001	0.001	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.005	0.007	50.907	0.001	0.001	0.000	0.000	0.000	0.000
163	A	165	ASP	-1	-0.880	-0.939	50.267	0.006	0.006	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.054	-0.019	49.353	0.001	0.001	0.000	0.000	0.000	0.000
165	A	167	GLY	0	-0.040	-0.010	53.366	0.000	0.000	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.784	0.892	52.320	0.001	0.001	0.000	0.000	0.000	0.000
167	A	169	SER	0	-0.023	-0.011	54.657	0.000	0.000	0.000	0.000	0.000	0.000
168	A	170	VAL	0	0.020	-0.018	49.485	0.000	0.000	0.000	0.000	0.000	0.000
169	A	171	ALA	0	-0.035	-0.019	51.974	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	172	ASP	-1	-0.851	-0.914	54.102	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	173	PHE	0	-0.063	-0.024	49.270	-0.001	-0.001	0.000	0.000	0.000	0.000

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