FMO DATABASE

FMODB ID: 82VGY

Calculation Name: 4AZZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AZZ

Chain ID: A

ChEMBL ID:

UniProt ID: P05656

Base Structure: X-ray

Registration Date: 2023-06-19

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	165
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1708131.393278
FMO2-HF: Nuclear repulsion	1644363.061309
FMO2-HF: Total energy	-63768.331969
FMO2-MP2: Total energy	-63956.283243

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.
-31.125	-24.199	13.262	-9.764	-10.426	-0.036

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 : 0.009 / 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].
3	A	5	PHE	0	-0.042	-0.012	2.247	-10.100	-5.035	3.011	-3.499	-4.578	0.028
4	A	6	MET	0	-0.010	-0.002	2.578	-4.946	-3.267	0.972	-1.089	-1.562	-0.014
5	A	7	SER	0	-0.010	-0.028	5.176	0.472	0.547	-0.001	-0.002	-0.072	0.000
6	A	8	ASN	0	-0.024	-0.017	6.811	-0.254	-0.254	0.000	0.000	0.000	0.000
7	A	9	MET	0	-0.017	0.014	8.114	0.204	0.204	0.000	0.000	0.000	0.000
8	A	10	THR	0	0.057	0.030	6.976	-0.293	-0.293	0.000	0.000	0.000	0.000
9	A	11	GLY	0	-0.003	0.004	8.110	0.081	0.081	0.000	0.000	0.000	0.000
10	A	12	TRP	0	-0.043	-0.016	5.756	0.094	0.094	0.000	0.000	0.000	0.000
11	A	13	THR	0	-0.007	-0.008	8.688	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	14	THR	0	-0.040	-0.023	11.690	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	15	VAL	0	-0.004	0.017	13.263	0.043	0.043	0.000	0.000	0.000	0.000
14	A	16	ASN	0	-0.008	-0.025	16.561	0.020	0.020	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.058	0.035	16.062	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	18	THR	0	-0.102	-0.053	13.063	0.028	0.028	0.000	0.000	0.000	0.000
17	A	19	TRP	0	0.022	0.018	9.308	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	20	ALA	0	-0.030	-0.010	7.092	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.786	-0.856	1.856	-18.771	-18.923	9.282	-5.146	-3.985	-0.050
20	A	22	THR	0	-0.053	-0.040	4.522	0.183	0.296	-0.001	-0.016	-0.096	0.000
21	A	23	ILE	0	0.008	-0.019	6.284	0.343	0.343	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.796	-0.870	8.544	-0.046	-0.046	0.000	0.000	0.000	0.000
23	A	25	GLY	0	0.019	0.015	6.447	-0.289	-0.289	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.851	0.926	4.081	3.750	3.896	-0.001	-0.012	-0.133	0.000
25	A	27	GLN	0	-0.024	-0.015	6.522	-0.045	-0.045	0.000	0.000	0.000	0.000
26	A	28	GLY	0	0.052	0.014	9.554	-0.099	-0.099	0.000	0.000	0.000	0.000
27	A	29	ARG	1	0.899	0.939	12.292	-0.022	-0.022	0.000	0.000	0.000	0.000
28	A	30	SER	0	-0.068	-0.044	15.683	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.860	-0.917	19.053	0.003	0.003	0.000	0.000	0.000	0.000
30	A	32	GLY	0	0.018	0.011	22.821	0.000	0.000	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.845	-0.931	21.472	-0.117	-0.117	0.000	0.000	0.000	0.000
32	A	34	SER	0	-0.092	-0.031	16.976	0.009	0.009	0.000	0.000	0.000	0.000
33	A	35	PHE	0	0.077	0.023	16.193	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	36	ILE	0	-0.024	-0.002	8.950	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	37	LEU	0	0.039	0.021	13.258	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	38	SER	0	-0.005	0.004	10.109	-0.047	-0.047	0.000	0.000	0.000	0.000
37	A	39	SER	0	-0.043	-0.043	11.326	0.107	0.107	0.000	0.000	0.000	0.000
38	A	40	ALA	0	-0.011	0.004	12.549	0.061	0.061	0.000	0.000	0.000	0.000
39	A	41	SER	0	0.009	-0.013	14.236	0.012	0.012	0.000	0.000	0.000	0.000
40	A	42	GLY	0	-0.036	-0.019	17.848	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	43	SER	0	0.030	-0.008	20.513	0.000	0.000	0.000	0.000	0.000	0.000
42	A	44	ASP	-1	-0.755	-0.855	24.015	-0.159	-0.159	0.000	0.000	0.000	0.000
43	A	45	PHE	0	-0.059	-0.041	19.611	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	46	THR	0	0.030	0.029	18.564	0.012	0.012	0.000	0.000	0.000	0.000
45	A	47	TYR	0	-0.037	-0.071	12.872	-0.056	-0.056	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.822	-0.897	15.392	-0.299	-0.299	0.000	0.000	0.000	0.000
47	A	49	SER	0	0.002	-0.020	12.637	-0.108	-0.108	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.807	-0.858	12.595	-0.296	-0.296	0.000	0.000	0.000	0.000
49	A	51	ILE	0	-0.031	-0.005	13.208	-0.026	-0.026	0.000	0.000	0.000	0.000
50	A	52	THR	0	0.006	0.011	14.831	0.019	0.019	0.000	0.000	0.000	0.000
51	A	53	ILE	0	0.019	0.019	15.783	0.015	0.015	0.000	0.000	0.000	0.000
52	A	54	LYS	1	0.822	0.889	14.601	-0.099	-0.099	0.000	0.000	0.000	0.000
53	A	55	ASP	-1	-0.794	-0.875	18.385	0.012	0.012	0.000	0.000	0.000	0.000
54	A	56	GLY	0	0.005	0.003	19.533	0.015	0.015	0.000	0.000	0.000	0.000
55	A	57	ASN	0	-0.055	-0.037	19.679	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	58	GLY	0	0.014	0.023	22.915	0.004	0.004	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.852	0.896	22.541	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.015	0.003	22.872	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	61	ALA	0	-0.014	-0.010	21.369	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.008	-0.003	17.352	0.005	0.005	0.000	0.000	0.000	0.000
61	A	63	ALA	0	-0.029	-0.019	16.970	0.005	0.005	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.002	0.013	14.908	-0.040	-0.040	0.000	0.000	0.000	0.000
63	A	65	MET	0	-0.024	-0.010	16.344	0.032	0.032	0.000	0.000	0.000	0.000
64	A	66	PHE	0	-0.004	-0.016	16.989	-0.048	-0.048	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.786	0.888	19.420	0.194	0.194	0.000	0.000	0.000	0.000
66	A	68	SER	0	-0.023	-0.009	18.892	0.022	0.022	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.771	-0.887	20.969	-0.145	-0.145	0.000	0.000	0.000	0.000
68	A	70	LYS	1	0.898	0.926	19.670	0.092	0.092	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.860	-0.911	19.474	-0.118	-0.118	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.025	0.011	19.036	0.013	0.013	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.831	0.914	21.084	0.107	0.107	0.000	0.000	0.000	0.000
72	A	74	ASN	0	-0.043	-0.019	24.260	0.018	0.018	0.000	0.000	0.000	0.000
73	A	75	GLY	0	0.073	0.050	23.055	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	76	TYR	0	-0.057	-0.049	23.003	0.012	0.012	0.000	0.000	0.000	0.000
75	A	77	LEU	0	-0.019	-0.019	20.273	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	78	ALA	0	0.043	0.031	20.788	0.019	0.019	0.000	0.000	0.000	0.000
77	A	79	ASN	0	-0.037	-0.030	20.203	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	80	VAL	0	0.055	0.030	19.463	0.007	0.007	0.000	0.000	0.000	0.000
79	A	81	ASP	-1	-0.770	-0.884	21.607	-0.080	-0.080	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.079	0.036	23.321	0.005	0.005	0.000	0.000	0.000	0.000
81	A	83	LYS	1	0.794	0.909	25.120	0.036	0.036	0.000	0.000	0.000	0.000
82	A	84	HIS	1	0.788	0.864	27.452	0.069	0.069	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.853	-0.907	28.218	-0.058	-0.058	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.030	-0.023	27.432	0.002	0.002	0.000	0.000	0.000	0.000
85	A	87	VAL	0	0.042	0.031	24.397	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.834	0.926	25.286	0.098	0.098	0.000	0.000	0.000	0.000
87	A	89	PHE	0	0.019	0.008	25.018	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	90	PHE	0	0.004	-0.011	23.039	0.012	0.012	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.818	0.915	25.752	0.084	0.084	0.000	0.000	0.000	0.000
90	A	92	PHE	0	-0.006	0.001	23.099	0.009	0.009	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.749	-0.874	26.977	-0.097	-0.097	0.000	0.000	0.000	0.000
92	A	94	ASN	0	-0.074	-0.051	29.369	0.007	0.007	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.002	0.005	27.164	0.007	0.007	0.000	0.000	0.000	0.000
94	A	96	ALA	0	-0.040	-0.006	28.239	0.002	0.002	0.000	0.000	0.000	0.000
95	A	97	ALA	0	0.010	0.007	27.860	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	98	SER	0	-0.057	-0.048	29.384	0.007	0.007	0.000	0.000	0.000	0.000
97	A	99	VAL	0	-0.021	-0.021	29.826	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	100	ILE	0	-0.034	0.001	28.420	0.005	0.005	0.000	0.000	0.000	0.000
99	A	101	ALA	0	-0.004	-0.009	30.526	0.005	0.005	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.889	-0.965	29.846	-0.089	-0.089	0.000	0.000	0.000	0.000
101	A	103	TYR	0	0.007	0.013	29.529	0.006	0.006	0.000	0.000	0.000	0.000
102	A	104	LYS	1	0.863	0.927	29.988	0.061	0.061	0.000	0.000	0.000	0.000
103	A	105	THR	0	-0.004	-0.012	27.598	0.001	0.001	0.000	0.000	0.000	0.000
104	A	106	PRO	0	-0.019	0.007	28.996	0.000	0.000	0.000	0.000	0.000	0.000
105	A	107	ILE	0	-0.057	-0.005	23.015	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.830	-0.902	25.077	-0.051	-0.051	0.000	0.000	0.000	0.000
107	A	109	VAL	0	-0.003	-0.020	21.294	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	110	ASN	0	-0.094	-0.067	19.395	0.012	0.012	0.000	0.000	0.000	0.000
109	A	111	LYS	1	0.845	0.930	20.326	0.078	0.078	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.818	0.906	14.622	0.259	0.259	0.000	0.000	0.000	0.000
111	A	113	TYR	0	-0.002	-0.013	18.462	0.002	0.002	0.000	0.000	0.000	0.000
112	A	114	HIS	1	0.783	0.845	15.153	0.323	0.323	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.010	0.016	17.669	0.019	0.019	0.000	0.000	0.000	0.000
114	A	116	LYS	1	0.837	0.909	17.769	0.197	0.197	0.000	0.000	0.000	0.000
115	A	117	THR	0	0.016	0.011	19.872	0.035	0.035	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.843	-0.910	21.072	-0.228	-0.228	0.000	0.000	0.000	0.000
117	A	119	ALA	0	0.024	0.021	23.528	0.015	0.015	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.790	-0.892	25.218	-0.175	-0.175	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.038	0.015	28.263	0.011	0.011	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.880	-0.926	29.313	-0.113	-0.113	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.818	0.888	30.476	0.121	0.121	0.000	0.000	0.000	0.000
122	A	124	PHE	0	0.006	-0.015	24.570	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	125	LYS	1	0.766	0.891	26.778	0.179	0.179	0.000	0.000	0.000	0.000
124	A	126	ILE	0	0.009	-0.013	23.395	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	127	TYR	0	-0.037	-0.049	23.246	0.022	0.022	0.000	0.000	0.000	0.000
126	A	128	LEU	0	-0.009	-0.004	21.897	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	129	ASP	-1	-0.878	-0.958	21.719	-0.150	-0.150	0.000	0.000	0.000	0.000
128	A	130	ASP	-1	-0.897	-0.948	22.513	-0.201	-0.201	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.930	0.975	23.951	0.125	0.125	0.000	0.000	0.000	0.000
130	A	132	LEU	0	0.003	0.008	26.801	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	133	VAL	0	-0.073	-0.035	26.631	0.010	0.010	0.000	0.000	0.000	0.000
132	A	134	ILE	0	-0.036	-0.013	27.474	0.009	0.009	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.811	-0.872	29.027	-0.132	-0.132	0.000	0.000	0.000	0.000
134	A	136	ALA	0	-0.021	0.001	30.792	0.010	0.010	0.000	0.000	0.000	0.000
135	A	137	HIS	0	-0.022	-0.035	31.256	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	138	ASP	-1	-0.803	-0.871	30.332	-0.103	-0.103	0.000	0.000	0.000	0.000
137	A	139	SER	0	0.037	0.013	30.904	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	140	VAL	0	-0.091	-0.026	30.639	0.003	0.003	0.000	0.000	0.000	0.000
139	A	141	PHE	0	0.011	0.001	26.476	0.001	0.001	0.000	0.000	0.000	0.000
140	A	142	SER	0	0.035	0.011	27.716	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.911	-0.938	23.892	-0.160	-0.160	0.000	0.000	0.000	0.000
142	A	144	GLY	0	-0.009	0.003	21.728	0.014	0.014	0.000	0.000	0.000	0.000
143	A	145	GLN	0	-0.028	-0.025	15.463	0.017	0.017	0.000	0.000	0.000	0.000
144	A	146	PHE	0	0.004	0.007	14.134	0.012	0.012	0.000	0.000	0.000	0.000
145	A	147	GLY	0	0.021	-0.001	13.210	-0.034	-0.034	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.053	0.007	10.196	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	149	ASN	0	-0.014	-0.029	14.259	0.017	0.017	0.000	0.000	0.000	0.000
148	A	150	VAL	0	-0.030	-0.003	14.839	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	151	TRP	0	0.071	0.047	17.570	0.008	0.008	0.000	0.000	0.000	0.000
150	A	152	ASP	-1	-0.856	-0.925	21.158	-0.037	-0.037	0.000	0.000	0.000	0.000
151	A	153	ALA	0	-0.008	-0.005	19.175	0.011	0.011	0.000	0.000	0.000	0.000
152	A	154	THR	0	0.025	0.014	14.802	0.004	0.004	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.015	-0.008	14.723	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	VAL	0	-0.028	-0.010	9.420	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	157	PHE	0	0.018	0.019	9.884	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	158	GLN	0	0.046	0.007	6.686	-0.252	-0.252	0.000	0.000	0.000	0.000
157	A	159	ASN	0	-0.048	-0.034	8.170	-0.081	-0.081	0.000	0.000	0.000	0.000
158	A	160	VAL	0	-0.001	0.027	8.652	0.093	0.093	0.000	0.000	0.000	0.000
159	A	161	THR	0	0.004	0.004	9.597	-0.178	-0.178	0.000	0.000	0.000	0.000
160	A	162	LYS	1	0.860	0.935	12.206	0.495	0.495	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.850	-0.925	15.154	-0.491	-0.491	0.000	0.000	0.000	0.000
162	A	164	SER	0	-0.008	0.005	17.890	0.011	0.011	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.049	-0.017	20.736	0.001	0.001	0.000	0.000	0.000	0.000
164	A	166	GLU	-1	-0.898	-0.946	24.387	-0.142	-0.142	0.000	0.000	0.000	0.000
165	A	167	HIS	0	-0.107	-0.049	27.159	0.003	0.003	0.000	0.000	0.000	0.000

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