FMO DATABASE

FMODB ID: JQ529

Calculation Name: 4ZOT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZOT

Chain ID: A

ChEMBL ID:

UniProt ID: P83052

Base Structure: X-ray

Registration Date: 2023-09-23

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	163
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1597260.471473
FMO2-HF: Nuclear repulsion	1536081.651202
FMO2-HF: Total energy	-61178.82027
FMO2-MP2: Total energy	-61361.918871

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:1:SER)

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

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.
-2.342	2.703	1.234	-2.462	-3.818	-0.002

Interaction energy analysis for fragmet #1(A:1:SER)

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 : -0.006

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	3	VAL	0	-0.019	-0.013	3.809	-0.981	0.219	-0.020	-0.605	-0.575	0.002
4	A	4	VAL	0	0.012	0.016	6.685	0.353	0.353	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.010	-0.001	8.598	-0.092	-0.092	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.800	-0.913	12.128	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.041	-0.045	15.478	0.003	0.003	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.106	-0.045	18.334	0.014	0.014	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.012	0.016	15.642	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.045	-0.018	15.092	-0.055	-0.055	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.016	-0.013	11.529	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.006	0.015	11.606	0.042	0.042	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.031	-0.047	12.424	-0.052	-0.052	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.045	-0.024	12.789	0.046	0.046	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.030	0.016	14.436	0.008	0.008	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.017	-0.006	17.825	0.013	0.013	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.902	-0.935	18.843	-0.084	-0.084	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.015	-0.008	18.940	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.034	0.009	16.909	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.010	-0.002	19.510	0.008	0.008	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.009	0.011	15.502	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.040	-0.027	19.071	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.006	0.014	19.930	0.014	0.014	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.026	0.002	18.448	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.008	-0.001	21.430	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	HIS	0	0.001	-0.007	22.195	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.009	0.002	26.583	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.011	0.010	26.596	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.038	-0.005	26.380	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.031	0.016	24.900	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.023	0.003	20.217	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.022	0.009	24.868	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.005	0.010	26.760	0.006	0.006	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.030	-0.022	29.327	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.943	0.976	31.396	-0.040	-0.040	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.064	-0.003	29.116	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.009	-0.018	33.458	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.075	-0.035	37.172	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.739	-0.850	34.493	0.058	0.058	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.012	-0.015	37.671	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.918	-0.970	34.968	0.034	0.034	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.050	-0.012	32.406	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.991	0.984	29.373	-0.050	-0.050	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.008	0.019	27.371	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.030	0.014	22.254	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.028	-0.007	25.270	0.007	0.007	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.015	-0.006	21.985	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.836	-0.938	26.022	0.055	0.055	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.062	0.020	29.471	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	HIS	0	-0.035	-0.026	31.020	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	51	HIS	0	-0.068	-0.012	29.824	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.892	0.969	28.259	-0.037	-0.037	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.065	-0.046	25.634	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.075	0.035	25.336	0.007	0.007	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.071	-0.032	25.240	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.041	-0.009	22.290	0.007	0.007	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.023	-0.001	17.364	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.818	0.921	18.053	0.007	0.007	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.032	0.011	12.737	0.017	0.017	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.834	-0.927	14.852	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.028	0.006	10.533	0.040	0.040	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.005	0.011	13.240	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.012	0.000	9.113	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.958	0.982	13.125	0.086	0.086	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.035	-0.015	8.928	-0.042	-0.042	0.000	0.000	0.000	0.000
66	A	66	ASN	0	0.033	0.011	12.987	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.012	0.019	8.555	0.007	0.007	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.037	0.015	8.365	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.927	0.968	3.441	1.340	1.660	0.017	-0.072	-0.265	0.000
70	A	70	GLU	-1	-0.763	-0.896	2.350	1.556	2.374	0.570	-0.399	-0.989	0.000
71	A	71	SER	0	-0.039	-0.010	2.739	-3.345	-0.801	0.658	-1.339	-1.864	-0.004
72	A	72	TYR	0	-0.027	-0.026	3.737	0.110	0.273	0.009	-0.047	-0.125	0.000
73	A	73	PHE	0	0.020	0.017	7.257	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.034	-0.020	9.350	-0.064	-0.064	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.015	-0.011	12.363	0.035	0.035	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.018	0.013	13.691	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.841	0.930	17.087	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.029	0.024	20.667	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.031	0.020	23.525	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.000	-0.011	24.148	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.084	0.020	21.323	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.066	-0.028	23.715	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.050	-0.003	26.577	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.838	-0.925	26.021	0.028	0.028	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.032	0.027	26.435	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.024	-0.025	25.397	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.012	0.000	20.497	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	TRP	0	-0.037	-0.031	17.678	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.848	-0.928	20.196	0.121	0.121	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.034	-0.016	18.991	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.016	0.001	22.009	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	GLN	0	0.010	0.003	25.730	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	GLN	0	0.015	0.009	27.992	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.841	-0.911	30.326	0.076	0.076	0.000	0.000	0.000	0.000
95	A	95	PRO	0	-0.075	-0.043	32.520	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.037	-0.027	26.489	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.055	0.038	27.227	0.007	0.007	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.015	-0.004	22.100	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.021	0.010	23.550	0.008	0.008	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.022	0.015	19.868	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.844	0.904	22.743	-0.084	-0.084	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.032	-0.010	23.876	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.034	-0.026	24.384	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.890	-0.951	26.186	0.045	0.045	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.032	0.003	25.897	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.914	0.944	20.044	-0.025	-0.025	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.030	0.028	19.508	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.022	-0.015	17.339	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.038	-0.030	12.610	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.027	0.014	14.777	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.058	0.022	14.189	0.031	0.031	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.004	0.000	12.651	0.030	0.030	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.866	0.947	6.173	-0.841	-0.841	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.038	-0.004	7.776	0.013	0.013	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.885	-0.950	6.415	1.035	1.035	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.873	0.926	6.353	-2.111	-2.111	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.858	-0.939	8.986	0.562	0.562	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.033	0.021	12.433	-0.082	-0.082	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.989	-1.001	14.486	0.169	0.169	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.033	-0.030	14.199	-0.051	-0.051	0.000	0.000	0.000	0.000
121	A	121	TYR	0	-0.028	-0.003	7.946	0.009	0.009	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.885	0.960	10.909	-0.668	-0.668	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.036	-0.024	11.026	0.024	0.024	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.027	0.027	10.353	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	125	TYR	0	0.030	-0.003	12.285	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.000	-0.019	8.597	0.050	0.050	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.020	0.006	14.481	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.895	-0.952	16.389	0.198	0.198	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.906	0.936	13.253	-0.206	-0.206	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.040	-0.023	12.411	0.073	0.073	0.000	0.000	0.000	0.000
131	A	131	GLN	0	0.003	0.023	14.012	0.012	0.012	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.014	-0.007	12.139	0.060	0.060	0.000	0.000	0.000	0.000
133	A	133	GLY	0	-0.020	0.002	12.100	-0.051	-0.051	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.013	-0.010	13.392	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.766	-0.871	14.059	0.413	0.413	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.035	-0.016	15.540	-0.040	-0.040	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.062	0.028	17.554	0.014	0.014	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.040	-0.016	20.380	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.003	0.009	23.956	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	HIS	0	-0.035	-0.012	27.180	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.896	0.936	30.332	-0.087	-0.087	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.010	0.005	33.099	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.875	-0.929	35.485	0.054	0.054	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.919	0.963	30.996	-0.058	-0.058	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.013	0.003	26.836	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.007	-0.045	26.663	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.022	0.009	19.622	0.008	0.008	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.008	-0.014	21.885	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.022	-0.004	19.110	0.013	0.013	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.812	0.900	19.734	-0.162	-0.162	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.823	-0.909	16.854	0.330	0.330	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.015	0.011	17.695	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-1.000	-1.006	19.056	0.151	0.151	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.020	0.001	15.610	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	155	CYS	0	-0.064	-0.036	17.634	-0.027	-0.027	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.019	0.025	15.309	0.018	0.018	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.001	-0.015	15.622	-0.042	-0.042	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.952	0.977	15.384	-0.087	-0.087	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.013	0.010	12.257	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.997	1.007	16.469	-0.045	-0.045	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.995	1.000	19.479	0.092	0.092	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.029	-0.031	20.500	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.049	-0.004	23.470	-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:1:SER)