FMO DATABASE

FMODB ID: 391NL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1429026.670943
FMO2-HF: Nuclear repulsion	1368218.439547
FMO2-HF: Total energy	-60808.231396
FMO2-MP2: Total energy	-60983.638691

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.
-5.804	-2.6	0.002	-1.329	-1.878	0.001

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 : -0.042 / q_NPA : -0.031

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	-0.010	0.008	3.065	-4.732	-1.962	0.000	-1.196	-1.574	0.001
4	A	7	ILE	0	-0.022	-0.010	4.915	0.505	0.607	-0.001	-0.007	-0.094	0.000
5	A	8	ARG	1	0.812	0.891	8.574	-0.411	-0.411	0.000	0.000	0.000	0.000
6	A	9	GLU	-1	-0.863	-0.935	11.322	0.057	0.057	0.000	0.000	0.000	0.000
7	A	10	ALA	0	-0.034	-0.017	14.331	-0.028	-0.028	0.000	0.000	0.000	0.000
8	A	11	THR	0	-0.019	-0.015	15.688	-0.059	-0.059	0.000	0.000	0.000	0.000
9	A	12	GLU	-1	-0.799	-0.909	18.065	0.046	0.046	0.000	0.000	0.000	0.000
10	A	13	GLY	0	-0.029	-0.006	18.086	0.025	0.025	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.706	-0.835	14.544	0.219	0.219	0.000	0.000	0.000	0.000
12	A	15	LEU	0	-0.048	-0.023	17.197	0.055	0.055	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.844	-0.909	20.381	0.329	0.329	0.000	0.000	0.000	0.000
14	A	17	GLN	0	0.092	0.042	14.572	0.102	0.102	0.000	0.000	0.000	0.000
15	A	18	MET	0	-0.021	-0.009	17.070	0.049	0.049	0.000	0.000	0.000	0.000
16	A	19	VAL	0	0.006	0.000	18.634	0.017	0.017	0.000	0.000	0.000	0.000
17	A	20	HIS	0	-0.005	0.003	18.378	0.017	0.017	0.000	0.000	0.000	0.000
18	A	21	MET	0	0.014	0.013	12.897	0.025	0.025	0.000	0.000	0.000	0.000
19	A	22	LEU	0	-0.060	-0.034	18.342	0.009	0.009	0.000	0.000	0.000	0.000
20	A	23	ALA	0	-0.028	-0.027	21.292	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	24	ASP	-1	-0.894	-0.948	19.415	0.450	0.450	0.000	0.000	0.000	0.000
22	A	25	ASP	-1	-0.807	-0.856	20.603	0.500	0.500	0.000	0.000	0.000	0.000
23	A	26	VAL	0	-0.037	-0.028	21.478	-0.046	-0.046	0.000	0.000	0.000	0.000
24	A	27	LEU	0	-0.058	-0.036	23.913	-0.033	-0.033	0.000	0.000	0.000	0.000
25	A	28	GLY	0	0.024	0.005	24.224	-0.030	-0.030	0.000	0.000	0.000	0.000
26	A	29	ARG	1	0.973	1.012	24.522	-0.384	-0.384	0.000	0.000	0.000	0.000
27	A	30	LYS	1	0.869	0.923	26.448	-0.284	-0.284	0.000	0.000	0.000	0.000
28	A	31	ARG	1	0.889	0.934	28.372	-0.223	-0.223	0.000	0.000	0.000	0.000
29	A	32	GLU	-1	-0.837	-0.854	24.620	0.255	0.255	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.913	0.954	27.907	-0.174	-0.174	0.000	0.000	0.000	0.000
31	A	34	TYR	0	-0.036	-0.048	22.568	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	35	GLU	-1	-0.924	-0.968	26.656	0.154	0.154	0.000	0.000	0.000	0.000
33	A	36	LYS	1	0.937	0.989	23.591	-0.226	-0.226	0.000	0.000	0.000	0.000
34	A	37	PRO	0	0.012	-0.016	28.980	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	38	LEU	0	0.042	0.026	24.151	0.005	0.005	0.000	0.000	0.000	0.000
36	A	39	PRO	0	0.008	0.018	28.410	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.035	-0.003	30.042	0.003	0.003	0.000	0.000	0.000	0.000
38	A	41	SER	0	-0.041	-0.019	31.269	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	42	TYR	0	0.033	-0.031	26.150	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	43	VAL	0	0.001	0.009	27.005	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.911	0.939	28.173	-0.090	-0.090	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.054	0.039	27.806	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	46	PHE	0	0.019	0.015	20.177	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.935	0.958	25.151	-0.057	-0.057	0.000	0.000	0.000	0.000
45	A	48	GLU	-1	-0.948	-0.975	27.441	0.033	0.033	0.000	0.000	0.000	0.000
46	A	49	ILE	0	-0.023	-0.015	22.989	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	50	LYS	1	0.864	0.923	22.436	0.017	0.017	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.862	0.935	24.347	-0.045	-0.045	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.885	-0.928	26.802	0.016	0.016	0.000	0.000	0.000	0.000
50	A	53	LYS	1	0.991	0.979	23.229	0.127	0.127	0.000	0.000	0.000	0.000
51	A	54	ASN	0	-0.044	-0.014	23.767	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	55	ASN	0	0.024	0.019	24.553	0.042	0.042	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.707	-0.826	19.217	-0.033	-0.033	0.000	0.000	0.000	0.000
54	A	57	LEU	0	0.006	0.005	18.794	0.046	0.046	0.000	0.000	0.000	0.000
55	A	58	ILE	0	-0.023	-0.003	13.167	-0.051	-0.051	0.000	0.000	0.000	0.000
56	A	59	VAL	0	-0.002	-0.007	11.586	0.102	0.102	0.000	0.000	0.000	0.000
57	A	60	ALA	0	0.019	0.002	7.895	-0.105	-0.105	0.000	0.000	0.000	0.000
58	A	61	CYS	0	-0.066	-0.041	7.266	-0.160	-0.160	0.000	0.000	0.000	0.000
59	A	62	ASN	0	0.004	0.001	5.497	1.125	1.125	0.000	0.000	0.000	0.000
60	A	63	GLY	0	0.026	0.011	6.169	-0.345	-0.345	0.000	0.000	0.000	0.000
61	A	64	GLU	-1	-0.951	-0.994	7.846	0.053	0.053	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.913	-0.928	9.240	1.018	1.018	0.000	0.000	0.000	0.000
63	A	66	ILE	0	-0.022	-0.009	9.870	0.239	0.239	0.000	0.000	0.000	0.000
64	A	67	VAL	0	0.018	-0.018	6.414	0.010	0.010	0.000	0.000	0.000	0.000
65	A	68	GLY	0	-0.017	-0.027	9.825	0.161	0.161	0.000	0.000	0.000	0.000
66	A	69	MET	0	-0.019	0.010	11.679	-0.103	-0.103	0.000	0.000	0.000	0.000
67	A	70	LEU	0	-0.013	0.001	14.838	0.053	0.053	0.000	0.000	0.000	0.000
68	A	71	GLN	0	-0.013	0.002	17.250	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	72	VAL	0	0.004	-0.006	19.008	0.030	0.030	0.000	0.000	0.000	0.000
70	A	73	THR	0	0.006	0.007	21.219	-0.028	-0.028	0.000	0.000	0.000	0.000
71	A	74	PHE	0	-0.031	-0.005	20.396	0.010	0.010	0.000	0.000	0.000	0.000
72	A	75	THR	0	0.002	-0.012	26.188	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	76	PRO	0	0.017	0.027	29.870	0.005	0.005	0.000	0.000	0.000	0.000
74	A	77	TYR	0	0.016	-0.005	30.134	0.010	0.010	0.000	0.000	0.000	0.000
75	A	78	LEU	0	0.081	0.035	35.051	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	79	THR	0	-0.016	0.011	35.190	0.001	0.001	0.000	0.000	0.000	0.000
77	A	80	TYR	0	0.020	-0.001	33.362	0.002	0.002	0.000	0.000	0.000	0.000
78	A	81	GLN	0	-0.018	0.017	35.134	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	82	GLY	0	0.017	0.010	36.478	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	83	SER	0	-0.019	-0.020	31.162	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	84	TRP	0	0.038	0.013	28.363	0.010	0.010	0.000	0.000	0.000	0.000
82	A	85	ARG	1	0.814	0.905	27.359	-0.098	-0.098	0.000	0.000	0.000	0.000
83	A	86	ALA	0	0.070	0.030	22.410	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	87	THR	0	-0.023	-0.013	24.253	0.019	0.019	0.000	0.000	0.000	0.000
85	A	88	ILE	0	-0.012	0.000	17.801	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	89	GLU	-1	-0.928	-0.982	21.195	0.296	0.296	0.000	0.000	0.000	0.000
87	A	90	GLY	0	-0.029	-0.016	20.750	0.019	0.019	0.000	0.000	0.000	0.000
88	A	91	VAL	0	0.004	0.010	15.076	0.024	0.024	0.000	0.000	0.000	0.000
89	A	92	ARG	1	0.882	0.945	16.175	-0.520	-0.520	0.000	0.000	0.000	0.000
90	A	93	THR	0	-0.048	-0.030	10.400	0.130	0.130	0.000	0.000	0.000	0.000
91	A	94	HIS	0	0.115	0.071	10.815	-0.094	-0.094	0.000	0.000	0.000	0.000
92	A	95	SER	0	-0.011	-0.012	12.557	0.122	0.122	0.000	0.000	0.000	0.000
93	A	96	ALA	0	0.002	-0.004	12.557	-0.032	-0.032	0.000	0.000	0.000	0.000
94	A	97	ALA	0	0.017	0.009	7.975	0.064	0.064	0.000	0.000	0.000	0.000
95	A	98	ARG	1	0.890	0.937	9.417	-0.743	-0.743	0.000	0.000	0.000	0.000
96	A	99	GLY	0	0.012	0.006	11.363	-0.029	-0.029	0.000	0.000	0.000	0.000
97	A	100	GLN	0	0.036	0.025	5.912	-0.307	-0.307	0.000	0.000	0.000	0.000
98	A	101	GLY	0	0.002	0.001	6.038	1.298	1.298	0.000	0.000	0.000	0.000
99	A	102	ILE	0	0.033	0.017	5.715	0.083	0.083	0.000	0.000	0.000	0.000
100	A	103	GLY	0	0.031	0.016	7.740	-0.425	-0.425	0.000	0.000	0.000	0.000
101	A	104	SER	0	0.012	-0.006	10.154	-0.262	-0.262	0.000	0.000	0.000	0.000
102	A	105	GLN	0	0.051	0.029	3.586	-1.846	-1.514	0.003	-0.126	-0.210	0.000
103	A	106	LEU	0	0.013	0.021	8.611	-0.378	-0.378	0.000	0.000	0.000	0.000
104	A	107	VAL	0	0.007	-0.008	10.766	-0.265	-0.265	0.000	0.000	0.000	0.000
105	A	108	CYS	0	-0.027	-0.018	11.231	-0.173	-0.173	0.000	0.000	0.000	0.000
106	A	109	TRP	0	0.051	0.026	10.380	-0.063	-0.063	0.000	0.000	0.000	0.000
107	A	110	ALA	0	0.010	-0.003	12.574	-0.137	-0.137	0.000	0.000	0.000	0.000
108	A	111	ILE	0	-0.021	-0.018	15.763	-0.076	-0.076	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.860	-0.931	14.807	-0.063	-0.063	0.000	0.000	0.000	0.000
110	A	113	ARG	1	0.817	0.915	16.220	0.078	0.078	0.000	0.000	0.000	0.000
111	A	114	ALA	0	0.005	-0.023	18.285	-0.025	-0.025	0.000	0.000	0.000	0.000
112	A	115	LYS	1	0.838	0.923	18.891	-0.063	-0.063	0.000	0.000	0.000	0.000
113	A	116	GLU	-1	-0.932	-0.958	16.712	-0.291	-0.291	0.000	0.000	0.000	0.000
114	A	117	ARG	1	0.757	0.876	20.383	0.055	0.055	0.000	0.000	0.000	0.000
115	A	118	GLY	0	0.004	0.013	24.101	0.007	0.007	0.000	0.000	0.000	0.000
116	A	119	CYS	0	-0.098	-0.029	24.403	0.019	0.019	0.000	0.000	0.000	0.000
117	A	120	HIS	0	-0.026	-0.027	25.858	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.049	-0.019	25.815	0.008	0.008	0.000	0.000	0.000	0.000
119	A	122	ILE	0	0.015	0.017	19.391	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	123	GLN	0	-0.011	-0.015	23.813	0.003	0.003	0.000	0.000	0.000	0.000
121	A	124	LEU	0	0.045	0.021	20.649	0.007	0.007	0.000	0.000	0.000	0.000
122	A	125	THR	0	-0.011	0.013	24.488	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	126	THR	0	0.010	0.000	22.320	0.021	0.021	0.000	0.000	0.000	0.000
124	A	127	ASP	-1	-0.865	-0.939	25.041	0.271	0.271	0.000	0.000	0.000	0.000
125	A	128	LYS	1	0.908	0.936	26.268	-0.186	-0.186	0.000	0.000	0.000	0.000
126	A	129	GLN	0	-0.032	-0.011	28.224	0.003	0.003	0.000	0.000	0.000	0.000
127	A	130	ARG	1	0.764	0.871	21.465	-0.440	-0.440	0.000	0.000	0.000	0.000
128	A	131	PRO	0	0.035	0.017	23.480	0.004	0.004	0.000	0.000	0.000	0.000
129	A	132	ASP	-1	-0.851	-0.937	19.817	0.529	0.529	0.000	0.000	0.000	0.000
130	A	133	ALA	0	-0.042	-0.013	20.073	0.041	0.041	0.000	0.000	0.000	0.000
131	A	134	LEU	0	0.028	0.016	20.988	0.021	0.021	0.000	0.000	0.000	0.000
132	A	135	ARG	1	0.976	0.984	20.555	-0.468	-0.468	0.000	0.000	0.000	0.000
133	A	136	PHE	0	-0.061	-0.027	13.409	0.037	0.037	0.000	0.000	0.000	0.000
134	A	137	TYR	0	0.026	-0.008	17.881	0.037	0.037	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.902	-0.949	19.984	0.298	0.298	0.000	0.000	0.000	0.000
136	A	139	GLN	0	-0.068	-0.037	16.912	-0.062	-0.062	0.000	0.000	0.000	0.000
137	A	140	LEU	0	-0.047	-0.016	14.165	0.001	0.001	0.000	0.000	0.000	0.000
138	A	141	GLY	0	0.006	0.019	18.098	-0.045	-0.045	0.000	0.000	0.000	0.000
139	A	142	PHE	0	-0.067	-0.027	18.572	-0.043	-0.043	0.000	0.000	0.000	0.000
140	A	143	LYS	1	0.982	0.977	23.190	-0.179	-0.179	0.000	0.000	0.000	0.000
141	A	144	ALA	0	0.014	0.012	26.800	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	145	SER	0	-0.048	-0.065	28.489	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	146	HIS	0	0.003	0.038	30.802	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	147	GLU	-1	-0.812	-0.888	31.631	0.197	0.197	0.000	0.000	0.000	0.000
145	A	148	GLY	0	-0.024	-0.021	31.002	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	149	LEU	0	-0.023	-0.010	31.993	0.005	0.005	0.000	0.000	0.000	0.000
147	A	150	LYS	1	0.913	0.942	28.682	-0.220	-0.220	0.000	0.000	0.000	0.000
148	A	151	MET	0	0.021	0.012	34.952	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	152	HIS	0	-0.036	-0.010	32.140	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	153	PHE	0	0.038	0.024	37.443	-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:4:HIS)