FMO DATABASE

FMODB ID: 6G4MZ

Calculation Name: 2ZI0-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2ZI0

Chain ID: A

ChEMBL ID:

UniProt ID: Q8UYT3

Base Structure: X-ray

Registration Date: 2025-07-08

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	117
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-292140.784751
FMO2-HF: Nuclear repulsion	266760.009205
FMO2-HF: Total energy	-25380.775546
FMO2-MP2: Total energy	-25455.510035

3D Structure Molmil

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:5:GLU)

Summations of interaction energy for fragment #1(A:5:GLU)

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.
-0.032	1.459	0.035	-0.807	-0.718	0.004

Interaction energy analysis for fragmet #1(A:5:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.142 / q_NPA : 0.004

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].
4	A	6	ILE	0	-0.108	0.097	3.183	-0.263	0.266	0.041	-0.250	-0.319	0.001
5	A	7	PRO	0	0.036	-0.060	3.828	-1.783	-0.821	-0.006	-0.557	-0.399	0.003
6	A	8	LEU	0	0.168	-0.004	6.425	0.617	0.617	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.049	0.134	8.857	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	9	HIS	0	0.099	-0.092	9.108	0.240	0.240	0.000	0.000	0.000	0.000
9	A	9	HIS	0	-0.055	0.083	10.344	-0.071	-0.071	0.000	0.000	0.000	0.000
10	A	10	GLU	0	0.006	-0.116	9.787	0.149	0.149	0.000	0.000	0.000	0.000
11	A	10	GLU	-1	-0.841	-0.779	8.750	-0.065	-0.065	0.000	0.000	0.000	0.000
12	A	11	ILE	0	0.080	-0.113	9.783	0.295	0.295	0.000	0.000	0.000	0.000
13	A	11	ILE	0	-0.051	0.125	7.532	0.055	0.055	0.000	0.000	0.000	0.000
14	A	12	ILE	0	0.048	-0.113	11.226	0.145	0.145	0.000	0.000	0.000	0.000
15	A	12	ILE	0	-0.051	0.126	13.367	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	13	ARG	0	0.201	-0.088	13.972	0.066	0.066	0.000	0.000	0.000	0.000
17	A	13	ARG	1	0.792	1.049	13.843	0.226	0.226	0.000	0.000	0.000	0.000
18	A	14	LYS	0	0.017	-0.122	13.958	0.096	0.096	0.000	0.000	0.000	0.000
19	A	14	LYS	1	0.886	1.081	12.563	-0.061	-0.061	0.000	0.000	0.000	0.000
20	A	15	LEU	0	0.044	-0.124	15.210	0.083	0.083	0.000	0.000	0.000	0.000
21	A	15	LEU	0	-0.028	0.135	15.106	0.007	0.007	0.000	0.000	0.000	0.000
22	A	16	GLU	0	0.056	-0.141	17.268	0.035	0.035	0.000	0.000	0.000	0.000
23	A	16	GLU	-1	-0.933	-0.802	18.593	-0.259	-0.259	0.000	0.000	0.000	0.000
24	A	17	ARG	0	0.139	-0.066	18.583	0.020	0.020	0.000	0.000	0.000	0.000
25	A	17	ARG	1	0.777	1.037	14.206	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	18	MET	0	0.023	-0.142	19.196	0.036	0.036	0.000	0.000	0.000	0.000
27	A	18	MET	0	-0.105	0.106	17.376	0.000	0.000	0.000	0.000	0.000	0.000
28	A	19	ASN	0	0.076	-0.101	20.730	0.022	0.022	0.000	0.000	0.000	0.000
29	A	19	ASN	0	-0.070	0.100	22.332	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	20	GLN	0	0.085	-0.121	23.124	0.005	0.005	0.000	0.000	0.000	0.000
31	A	20	GLN	0	-0.039	0.126	23.218	0.007	0.007	0.000	0.000	0.000	0.000
32	A	21	LYS	0	0.022	-0.124	23.884	0.010	0.010	0.000	0.000	0.000	0.000
33	A	21	LYS	1	0.911	1.099	23.154	-0.037	-0.037	0.000	0.000	0.000	0.000
34	A	22	LYS	0	0.116	-0.073	25.173	0.015	0.015	0.000	0.000	0.000	0.000
35	A	22	LYS	1	0.905	1.091	23.290	0.114	0.114	0.000	0.000	0.000	0.000
36	A	23	GLN	0	0.016	-0.145	27.022	0.006	0.006	0.000	0.000	0.000	0.000
37	A	23	GLN	0	-0.031	0.125	27.310	0.000	0.000	0.000	0.000	0.000	0.000
38	A	24	ALA	0	0.153	-0.079	28.618	0.001	0.001	0.000	0.000	0.000	0.000
39	A	24	ALA	0	-0.094	0.112	28.843	0.003	0.003	0.000	0.000	0.000	0.000
40	A	25	GLN	0	-0.008	-0.144	29.550	0.008	0.008	0.000	0.000	0.000	0.000
41	A	25	GLN	0	-0.059	0.110	27.572	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	26	ARG	0	0.140	-0.049	31.173	0.007	0.007	0.000	0.000	0.000	0.000
43	A	26	ARG	1	0.884	1.073	29.732	0.085	0.085	0.000	0.000	0.000	0.000
44	A	27	LYS	0	0.058	-0.093	33.039	0.000	0.000	0.000	0.000	0.000	0.000
45	A	27	LYS	1	0.899	1.076	33.764	0.022	0.022	0.000	0.000	0.000	0.000
46	A	28	ARG	0	0.079	-0.104	34.209	0.000	0.000	0.000	0.000	0.000	0.000
47	A	28	ARG	1	0.860	1.064	29.641	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	29	HIS	0	0.116	-0.063	35.475	0.004	0.004	0.000	0.000	0.000	0.000
49	A	29	HIS	0	-0.091	0.087	35.505	0.002	0.002	0.000	0.000	0.000	0.000
50	A	30	LYS	0	0.124	-0.062	37.069	0.002	0.002	0.000	0.000	0.000	0.000
51	A	30	LYS	1	0.828	1.042	37.697	0.043	0.043	0.000	0.000	0.000	0.000
52	A	31	LEU	0	0.003	-0.136	38.900	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	31	LEU	0	-0.056	0.093	38.419	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	32	ASN	0	0.217	-0.001	40.037	0.001	0.001	0.000	0.000	0.000	0.000
55	A	32	ASN	0	-0.144	0.037	38.767	0.001	0.001	0.000	0.000	0.000	0.000
56	A	33	ARG	0	0.087	-0.071	41.467	0.003	0.003	0.000	0.000	0.000	0.000
57	A	33	ARG	1	0.659	0.931	40.190	0.033	0.033	0.000	0.000	0.000	0.000
58	A	34	LYS	0	0.180	-0.038	43.251	0.001	0.001	0.000	0.000	0.000	0.000
59	A	34	LYS	1	0.821	1.033	43.774	0.023	0.023	0.000	0.000	0.000	0.000
60	A	35	GLU	0	0.047	-0.150	44.814	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	35	GLU	-1	-1.016	-0.836	44.668	0.002	0.002	0.000	0.000	0.000	0.000
62	A	36	ARG	0	0.081	-0.080	46.148	0.002	0.002	0.000	0.000	0.000	0.000
63	A	36	ARG	1	0.835	1.053	42.120	0.008	0.008	0.000	0.000	0.000	0.000
64	A	37	GLY	0	-0.001	-0.086	47.840	0.000	0.000	0.000	0.000	0.000	0.000
65	A	38	HIS	0	0.097	0.016	46.203	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	38	HIS	0	-0.065	0.093	43.889	0.000	0.000	0.000	0.000	0.000	0.000
67	A	39	LYS	0	0.011	-0.129	45.412	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	39	LYS	1	0.898	1.063	46.415	0.034	0.034	0.000	0.000	0.000	0.000
69	A	40	SER	0	0.018	-0.069	43.855	0.003	0.003	0.000	0.000	0.000	0.000
70	A	40	SER	0	-0.047	0.030	43.145	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	41	PRO	0	0.117	-0.059	45.254	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	42	SER	0	0.033	0.050	44.233	0.001	0.001	0.000	0.000	0.000	0.000
73	A	42	SER	0	-0.024	0.053	42.451	0.000	0.000	0.000	0.000	0.000	0.000
74	A	43	GLU	0	0.090	-0.116	44.547	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	43	GLU	-1	-0.897	-0.740	41.635	-0.043	-0.043	0.000	0.000	0.000	0.000
76	A	44	GLN	0	0.056	-0.099	45.142	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	44	GLN	0	-0.095	0.093	49.207	0.001	0.001	0.000	0.000	0.000	0.000
78	A	45	ARG	0	0.201	-0.045	48.893	0.001	0.001	0.000	0.000	0.000	0.000
79	A	45	ARG	1	0.861	1.072	46.237	0.053	0.053	0.000	0.000	0.000	0.000
80	A	46	ARG	0	0.095	-0.058	46.196	0.000	0.000	0.000	0.000	0.000	0.000
81	A	46	ARG	1	0.824	1.033	41.371	0.062	0.062	0.000	0.000	0.000	0.000
82	A	47	SER	0	0.022	-0.051	47.728	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	47	SER	0	-0.035	0.041	48.308	0.002	0.002	0.000	0.000	0.000	0.000
84	A	48	GLU	0	0.064	-0.117	49.404	0.000	0.000	0.000	0.000	0.000	0.000
85	A	48	GLU	-1	-0.912	-0.789	52.553	-0.035	-0.035	0.000	0.000	0.000	0.000
86	A	49	LEU	0	0.148	-0.067	51.266	0.002	0.002	0.000	0.000	0.000	0.000
87	A	49	LEU	0	-0.094	0.082	49.634	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	50	TRP	0	0.100	-0.071	50.178	0.000	0.000	0.000	0.000	0.000	0.000
89	A	50	TRP	0	-0.133	0.063	48.660	0.000	0.000	0.000	0.000	0.000	0.000
90	A	51	HIS	0	0.101	-0.082	51.418	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	51	HIS	0	-0.141	0.031	51.225	0.002	0.002	0.000	0.000	0.000	0.000
92	A	52	ALA	0	0.120	-0.080	54.450	0.002	0.002	0.000	0.000	0.000	0.000
93	A	52	ALA	0	-0.074	0.115	55.634	0.000	0.000	0.000	0.000	0.000	0.000
94	A	53	ARG	0	0.167	-0.036	53.950	0.001	0.001	0.000	0.000	0.000	0.000
95	A	53	ARG	1	0.838	1.037	49.056	0.059	0.059	0.000	0.000	0.000	0.000
96	A	54	GLN	0	0.002	-0.116	54.907	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	54	GLN	0	-0.089	0.054	51.843	0.000	0.000	0.000	0.000	0.000	0.000
98	A	55	VAL	0	0.089	-0.067	55.893	0.000	0.000	0.000	0.000	0.000	0.000
99	A	55	VAL	0	-0.093	0.092	58.749	0.000	0.000	0.000	0.000	0.000	0.000
100	A	56	GLU	0	0.154	-0.095	58.730	0.002	0.002	0.000	0.000	0.000	0.000
101	A	56	GLU	-1	-1.056	-0.858	57.938	-0.046	-0.046	0.000	0.000	0.000	0.000
102	A	57	LEU	0	0.062	-0.103	57.008	0.001	0.001	0.000	0.000	0.000	0.000
103	A	57	LEU	0	-0.107	0.069	53.793	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	58	SER	0	0.013	-0.098	58.452	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	58	SER	0	-0.046	0.056	59.020	0.000	0.000	0.000	0.000	0.000	0.000
106	A	59	ALA	0	0.071	-0.073	60.909	0.002	0.002	0.000	0.000	0.000	0.000
107	A	59	ALA	0	-0.075	0.100	63.082	0.000	0.000	0.000	0.000	0.000	0.000
108	A	60	ILE	0	0.096	-0.079	61.533	0.001	0.001	0.000	0.000	0.000	0.000
109	A	60	ILE	0	-0.093	0.082	59.258	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	61	ASN	0	0.044	-0.087	61.801	0.000	0.000	0.000	0.000	0.000	0.000
111	A	61	ASN	0	-0.153	0.041	58.497	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	62	SER	0	0.096	-0.050	62.781	0.001	0.001	0.000	0.000	0.000	0.000
113	A	62	SER	0	-0.023	0.068	66.433	0.000	0.000	0.000	0.000	0.000	0.000
114	A	63	ASP	0	-0.015	-0.109	65.694	0.002	0.002	0.000	0.000	0.000	0.000
115	A	63	ASP	-1	-1.001	-0.848	65.711	-0.036	-0.036	0.000	0.000	0.000	0.000
116	A	64	ASN	0	-0.049	-0.115	66.119	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	64	ASN	0	-0.070	-0.044	62.859	-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:5:GLU)