FMO DATABASE

FMODB ID: 941Y2

Calculation Name: 1Z4E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Z4E

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KBG0

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	150
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1435116.919513
FMO2-HF: Nuclear repulsion	1374307.68603
FMO2-HF: Total energy	-60809.233483
FMO2-MP2: Total energy	-60984.616434

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:HIS)

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

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.
-3.805	-0.013999999999999	0.04	-1.663	-2.167	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.011

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	THR	0	-0.001	0.014	3.418	-4.681	-1.532	0.037	-1.526	-1.660	0.005
4	A	7	ILE	0	-0.029	-0.022	4.877	0.346	0.451	-0.001	-0.008	-0.096	0.000
5	A	8	ARG	1	0.808	0.873	8.400	0.142	0.142	0.000	0.000	0.000	0.000
6	A	9	GLU	-1	-0.781	-0.884	11.321	-0.374	-0.374	0.000	0.000	0.000	0.000
7	A	10	ALA	0	-0.029	-0.006	14.157	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	11	THR	0	-0.036	-0.044	15.795	0.004	0.004	0.000	0.000	0.000	0.000
9	A	12	GLU	-1	-0.789	-0.905	18.278	-0.158	-0.158	0.000	0.000	0.000	0.000
10	A	13	GLY	0	-0.012	0.005	18.344	0.022	0.022	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.702	-0.803	14.493	-0.181	-0.181	0.000	0.000	0.000	0.000
12	A	15	LEU	0	-0.041	-0.018	17.294	0.015	0.015	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.801	-0.885	20.831	0.038	0.038	0.000	0.000	0.000	0.000
14	A	17	GLN	0	0.093	0.044	14.936	0.026	0.026	0.000	0.000	0.000	0.000
15	A	18	MET	0	-0.023	-0.010	17.257	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	19	VAL	0	0.009	0.001	18.923	0.006	0.006	0.000	0.000	0.000	0.000
17	A	20	HIS	0	-0.006	0.001	19.517	0.017	0.017	0.000	0.000	0.000	0.000
18	A	21	MET	0	-0.007	0.005	13.034	0.001	0.001	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.044	-0.025	18.490	0.005	0.005	0.000	0.000	0.000	0.000
20	A	23	ALA	0	-0.006	-0.013	21.334	0.006	0.006	0.000	0.000	0.000	0.000
21	A	24	ASP	-1	-0.823	-0.876	19.026	0.083	0.083	0.000	0.000	0.000	0.000
22	A	25	ASP	-1	-0.758	-0.836	20.333	0.009	0.009	0.000	0.000	0.000	0.000
23	A	26	VAL	0	-0.016	-0.005	21.214	0.000	0.000	0.000	0.000	0.000	0.000
24	A	27	LEU	0	-0.040	-0.021	23.804	0.000	0.000	0.000	0.000	0.000	0.000
25	A	28	GLY	0	0.064	0.034	24.029	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	29	ARG	1	0.872	0.929	22.409	-0.054	-0.054	0.000	0.000	0.000	0.000
27	A	30	LYS	1	0.847	0.926	26.540	-0.026	-0.026	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.811	0.889	28.526	0.018	0.018	0.000	0.000	0.000	0.000
29	A	32	GLU	-1	-0.846	-0.881	24.664	-0.051	-0.051	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.810	0.888	27.761	0.014	0.014	0.000	0.000	0.000	0.000
31	A	34	TYR	0	-0.017	-0.033	22.625	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	35	GLU	-1	-0.829	-0.902	26.693	0.004	0.004	0.000	0.000	0.000	0.000
33	A	36	LYS	1	0.860	0.932	23.375	-0.046	-0.046	0.000	0.000	0.000	0.000
34	A	37	PRO	0	0.024	0.001	29.790	0.004	0.004	0.000	0.000	0.000	0.000
35	A	38	LEU	0	0.032	0.020	24.427	0.001	0.001	0.000	0.000	0.000	0.000
36	A	39	PRO	0	0.005	0.012	28.969	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.023	-0.007	30.333	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	41	SER	0	-0.014	-0.002	31.403	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	42	TYR	0	0.046	-0.006	26.201	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	43	VAL	0	-0.005	0.004	27.088	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.912	0.953	28.378	0.050	0.050	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.051	0.024	27.974	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	46	PHE	0	0.023	0.017	20.050	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.940	0.971	24.947	0.085	0.085	0.000	0.000	0.000	0.000
45	A	48	GLU	-1	-0.844	-0.911	27.324	-0.124	-0.124	0.000	0.000	0.000	0.000
46	A	49	ILE	0	-0.043	-0.014	22.851	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	50	LYS	1	0.842	0.905	21.936	0.194	0.194	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.773	0.877	24.096	0.111	0.111	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.828	-0.903	26.581	-0.198	-0.198	0.000	0.000	0.000	0.000
50	A	53	LYS	1	0.823	0.897	20.249	0.349	0.349	0.000	0.000	0.000	0.000
51	A	54	ASN	0	-0.051	-0.017	23.469	-0.042	-0.042	0.000	0.000	0.000	0.000
52	A	55	ASN	0	0.024	0.011	24.343	0.002	0.002	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.708	-0.817	18.949	-0.425	-0.425	0.000	0.000	0.000	0.000
54	A	57	LEU	0	-0.004	-0.001	18.825	0.008	0.008	0.000	0.000	0.000	0.000
55	A	58	ILE	0	-0.030	-0.011	13.175	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	59	VAL	0	-0.009	-0.013	11.986	0.066	0.066	0.000	0.000	0.000	0.000
57	A	60	ALA	0	0.026	0.003	7.778	-0.129	-0.129	0.000	0.000	0.000	0.000
58	A	61	CYS	0	-0.045	-0.025	7.550	-0.034	-0.034	0.000	0.000	0.000	0.000
59	A	62	ASN	0	-0.023	-0.020	6.141	0.987	0.987	0.000	0.000	0.000	0.000
60	A	63	GLY	0	0.032	0.011	6.530	-0.133	-0.133	0.000	0.000	0.000	0.000
61	A	64	GLU	-1	-0.938	-0.974	8.217	-0.091	-0.091	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.851	-0.890	10.165	0.189	0.189	0.000	0.000	0.000	0.000
63	A	66	ILE	0	-0.041	-0.030	10.572	0.006	0.006	0.000	0.000	0.000	0.000
64	A	67	VAL	0	0.033	0.005	6.641	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	68	GLY	0	-0.032	-0.027	9.979	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	69	MET	0	-0.018	0.014	11.369	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	70	LEU	0	-0.010	-0.002	14.446	0.031	0.031	0.000	0.000	0.000	0.000
68	A	71	GLN	0	0.001	0.005	17.075	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	72	VAL	0	0.002	-0.006	18.692	0.012	0.012	0.000	0.000	0.000	0.000
70	A	73	THR	0	-0.003	0.010	21.197	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	74	PHE	0	0.008	-0.003	19.678	0.009	0.009	0.000	0.000	0.000	0.000
72	A	75	THR	0	-0.014	-0.020	25.742	0.009	0.009	0.000	0.000	0.000	0.000
73	A	76	PRO	0	0.035	0.036	29.548	0.000	0.000	0.000	0.000	0.000	0.000
74	A	77	TYR	0	0.009	-0.010	30.129	0.016	0.016	0.000	0.000	0.000	0.000
75	A	78	LEU	0	0.059	0.021	34.789	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	79	THR	0	-0.031	0.002	34.541	0.002	0.002	0.000	0.000	0.000	0.000
77	A	80	TYR	0	0.024	-0.006	32.831	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	81	GLN	0	-0.004	0.013	35.165	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	82	GLY	0	0.023	0.022	36.140	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	83	SER	0	-0.032	-0.011	31.147	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	84	TRP	0	0.037	0.008	27.588	0.006	0.006	0.000	0.000	0.000	0.000
82	A	85	ARG	1	0.829	0.902	27.348	0.115	0.115	0.000	0.000	0.000	0.000
83	A	86	ALA	0	0.066	0.033	22.252	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	87	THR	0	-0.038	-0.024	24.273	0.023	0.023	0.000	0.000	0.000	0.000
85	A	88	ILE	0	-0.001	0.010	17.689	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	89	GLU	-1	-0.836	-0.928	21.413	-0.060	-0.060	0.000	0.000	0.000	0.000
87	A	90	GLY	0	-0.029	-0.027	20.501	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	91	VAL	0	-0.021	-0.009	14.955	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	92	ARG	1	0.824	0.919	15.549	0.087	0.087	0.000	0.000	0.000	0.000
90	A	93	THR	0	-0.043	-0.046	9.885	-0.029	-0.029	0.000	0.000	0.000	0.000
91	A	94	HIS	0	0.038	0.015	11.119	0.008	0.008	0.000	0.000	0.000	0.000
92	A	95	SER	0	-0.019	-0.028	12.482	0.016	0.016	0.000	0.000	0.000	0.000
93	A	96	ALA	0	-0.009	0.000	13.032	0.021	0.021	0.000	0.000	0.000	0.000
94	A	97	ALA	0	0.020	0.011	8.149	0.043	0.043	0.000	0.000	0.000	0.000
95	A	98	ARG	1	0.907	0.953	8.949	-0.128	-0.128	0.000	0.000	0.000	0.000
96	A	99	GLY	0	0.017	0.018	10.729	0.042	0.042	0.000	0.000	0.000	0.000
97	A	100	GLN	0	0.033	0.017	5.315	0.136	0.136	0.000	0.000	0.000	0.000
98	A	101	GLY	0	0.023	0.002	5.180	-0.128	-0.093	-0.001	0.001	-0.033	0.000
99	A	102	ILE	0	-0.009	0.004	4.665	-0.101	-0.032	-0.001	-0.007	-0.061	0.000
100	A	103	GLY	0	0.052	0.019	6.696	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	104	SER	0	0.022	0.006	9.280	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	105	GLN	0	-0.009	-0.001	3.593	-0.180	0.253	0.006	-0.123	-0.317	-0.001
103	A	106	LEU	0	0.003	0.019	8.367	-0.130	-0.130	0.000	0.000	0.000	0.000
104	A	107	VAL	0	0.007	-0.005	10.532	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	108	CYS	0	-0.030	-0.018	10.865	0.018	0.018	0.000	0.000	0.000	0.000
106	A	109	TRP	0	0.034	0.015	9.361	0.099	0.099	0.000	0.000	0.000	0.000
107	A	110	ALA	0	0.009	-0.004	12.477	0.004	0.004	0.000	0.000	0.000	0.000
108	A	111	ILE	0	-0.011	-0.003	15.571	0.031	0.031	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.809	-0.894	13.807	-0.437	-0.437	0.000	0.000	0.000	0.000
110	A	113	ARG	1	0.768	0.881	15.724	0.595	0.595	0.000	0.000	0.000	0.000
111	A	114	ALA	0	0.006	-0.015	17.234	0.036	0.036	0.000	0.000	0.000	0.000
112	A	115	LYS	1	0.799	0.886	17.905	0.412	0.412	0.000	0.000	0.000	0.000
113	A	116	GLU	-1	-0.892	-0.945	15.692	-0.671	-0.671	0.000	0.000	0.000	0.000
114	A	117	ARG	1	0.773	0.867	19.746	0.405	0.405	0.000	0.000	0.000	0.000
115	A	118	GLY	0	0.018	0.019	23.230	0.028	0.028	0.000	0.000	0.000	0.000
116	A	119	CYS	0	-0.107	-0.036	23.988	0.029	0.029	0.000	0.000	0.000	0.000
117	A	120	HIS	0	-0.023	-0.021	25.068	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.035	-0.007	25.685	0.011	0.011	0.000	0.000	0.000	0.000
119	A	122	ILE	0	0.019	0.006	19.388	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	123	GLN	0	0.002	0.012	23.765	0.026	0.026	0.000	0.000	0.000	0.000
121	A	124	LEU	0	0.024	0.012	20.129	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	125	THR	0	0.006	0.015	24.230	0.011	0.011	0.000	0.000	0.000	0.000
123	A	126	THR	0	-0.008	-0.008	21.711	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	127	ASP	-1	-0.876	-0.948	24.403	0.000	0.000	0.000	0.000	0.000	0.000
125	A	128	LYS	1	0.900	0.911	25.453	0.016	0.016	0.000	0.000	0.000	0.000
126	A	129	GLN	0	-0.033	-0.004	27.283	0.012	0.012	0.000	0.000	0.000	0.000
127	A	130	ARG	1	0.791	0.864	21.217	0.010	0.010	0.000	0.000	0.000	0.000
128	A	131	PRO	0	0.048	0.022	23.148	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	132	ASP	-1	-0.825	-0.904	18.744	0.113	0.113	0.000	0.000	0.000	0.000
130	A	133	ALA	0	-0.042	-0.012	18.914	0.000	0.000	0.000	0.000	0.000	0.000
131	A	134	LEU	0	0.040	0.018	19.906	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	135	ARG	1	0.876	0.925	19.875	-0.114	-0.114	0.000	0.000	0.000	0.000
133	A	136	PHE	0	-0.008	0.002	12.799	0.002	0.002	0.000	0.000	0.000	0.000
134	A	137	TYR	0	0.038	0.004	17.056	0.000	0.000	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.824	-0.911	19.355	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	139	GLN	0	-0.062	-0.036	16.296	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	140	LEU	0	-0.049	-0.016	13.698	0.002	0.002	0.000	0.000	0.000	0.000
138	A	141	GLY	0	-0.002	0.015	17.769	-0.030	-0.030	0.000	0.000	0.000	0.000
139	A	142	PHE	0	-0.041	-0.021	18.307	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	143	LYS	1	0.882	0.916	22.994	0.039	0.039	0.000	0.000	0.000	0.000
141	A	144	ALA	0	0.007	0.016	26.381	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	145	SER	0	-0.049	-0.040	28.143	0.004	0.004	0.000	0.000	0.000	0.000
143	A	146	HIS	0	-0.008	0.006	30.567	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	147	GLU	-1	-0.783	-0.870	30.853	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	148	GLY	0	-0.020	0.003	30.127	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	149	LEU	0	-0.042	-0.022	30.939	0.003	0.003	0.000	0.000	0.000	0.000
147	A	150	LYS	1	0.884	0.937	27.544	0.062	0.062	0.000	0.000	0.000	0.000
148	A	151	MET	0	-0.003	0.000	33.867	0.005	0.005	0.000	0.000	0.000	0.000
149	A	152	HIS	0	0.025	0.019	31.649	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	153	PHE	0	0.048	0.035	36.895	0.004	0.004	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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