FMO DATABASE

FMODB ID: GN281

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	OptHSide
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	-1708130.031101
FMO2-HF: Nuclear repulsion	1644361.984844
FMO2-HF: Total energy	-63768.046257
FMO2-MP2: Total energy	-63956.042234

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.
-17.221	-8.122	1.981	-4.946	-6.132	-0.012

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	-0.028	0.007	2.493	-7.215	-1.910	0.727	-2.680	-3.352	0.015
4	A	6	MET	0	-0.007	-0.004	2.522	-5.296	-3.595	1.136	-1.190	-1.646	-0.018
5	A	7	SER	0	0.006	-0.023	5.146	0.834	0.900	-0.001	-0.002	-0.062	0.000
6	A	8	ASN	0	0.001	0.001	6.965	-0.293	-0.293	0.000	0.000	0.000	0.000
7	A	9	MET	0	-0.017	0.019	8.625	0.255	0.255	0.000	0.000	0.000	0.000
8	A	10	THR	0	0.026	0.009	6.829	-0.294	-0.294	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.026	0.010	8.188	0.107	0.107	0.000	0.000	0.000	0.000
10	A	12	TRP	0	-0.052	-0.022	6.153	0.140	0.140	0.000	0.000	0.000	0.000
11	A	13	THR	0	-0.006	-0.004	8.998	0.040	0.040	0.000	0.000	0.000	0.000
12	A	14	THR	0	-0.036	-0.022	11.799	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	15	VAL	0	-0.014	0.018	13.439	0.035	0.035	0.000	0.000	0.000	0.000
14	A	16	ASN	0	-0.001	-0.022	16.916	0.021	0.021	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.051	0.020	16.442	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	18	THR	0	-0.075	-0.040	13.367	0.022	0.022	0.000	0.000	0.000	0.000
17	A	19	TRP	0	0.006	0.013	9.832	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	20	ALA	0	-0.028	-0.015	7.770	0.031	0.031	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.818	-0.880	2.947	-6.299	-4.343	0.120	-1.072	-1.004	-0.009
20	A	22	THR	0	-0.043	-0.034	5.441	0.247	0.247	0.000	0.000	0.000	0.000
21	A	23	ILE	0	0.008	-0.021	6.735	0.099	0.099	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.824	-0.885	8.838	-0.314	-0.314	0.000	0.000	0.000	0.000
23	A	25	GLY	0	0.023	0.024	6.709	-0.301	-0.301	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.836	0.913	4.700	2.703	2.774	-0.001	-0.002	-0.068	0.000
25	A	27	GLN	0	-0.025	-0.018	7.675	-0.075	-0.075	0.000	0.000	0.000	0.000
26	A	28	GLY	0	0.057	0.032	10.776	0.017	0.017	0.000	0.000	0.000	0.000
27	A	29	ARG	1	0.917	0.944	13.356	-0.083	-0.083	0.000	0.000	0.000	0.000
28	A	30	SER	0	-0.059	-0.043	16.568	0.013	0.013	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.877	-0.908	19.802	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	32	GLY	0	0.005	-0.005	23.329	0.002	0.002	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.844	-0.919	21.836	-0.137	-0.137	0.000	0.000	0.000	0.000
32	A	34	SER	0	-0.082	-0.014	17.333	0.019	0.019	0.000	0.000	0.000	0.000
33	A	35	PHE	0	0.091	0.022	16.720	-0.027	-0.027	0.000	0.000	0.000	0.000
34	A	36	ILE	0	-0.024	0.001	9.448	0.004	0.004	0.000	0.000	0.000	0.000
35	A	37	LEU	0	0.042	0.019	13.600	-0.034	-0.034	0.000	0.000	0.000	0.000
36	A	38	SER	0	-0.010	-0.004	10.630	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	39	SER	0	-0.041	-0.029	11.853	0.111	0.111	0.000	0.000	0.000	0.000
38	A	40	ALA	0	-0.011	0.003	13.215	0.069	0.069	0.000	0.000	0.000	0.000
39	A	41	SER	0	0.019	-0.006	14.883	0.013	0.013	0.000	0.000	0.000	0.000
40	A	42	GLY	0	-0.044	-0.022	18.448	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	43	SER	0	0.021	0.003	20.669	0.007	0.007	0.000	0.000	0.000	0.000
42	A	44	ASP	-1	-0.762	-0.859	24.317	-0.204	-0.204	0.000	0.000	0.000	0.000
43	A	45	PHE	0	-0.059	-0.043	19.851	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	46	THR	0	0.022	0.029	19.122	0.020	0.020	0.000	0.000	0.000	0.000
45	A	47	TYR	0	-0.015	-0.046	13.277	-0.072	-0.072	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.836	-0.904	15.337	-0.441	-0.441	0.000	0.000	0.000	0.000
47	A	49	SER	0	0.016	-0.006	12.685	-0.148	-0.148	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.826	-0.866	12.874	-0.550	-0.550	0.000	0.000	0.000	0.000
49	A	51	ILE	0	-0.021	-0.004	13.363	-0.050	-0.050	0.000	0.000	0.000	0.000
50	A	52	THR	0	0.014	0.016	15.413	0.034	0.034	0.000	0.000	0.000	0.000
51	A	53	ILE	0	0.013	0.014	16.768	0.013	0.013	0.000	0.000	0.000	0.000
52	A	54	LYS	1	0.833	0.900	15.129	0.021	0.021	0.000	0.000	0.000	0.000
53	A	55	ASP	-1	-0.787	-0.882	19.273	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	56	GLY	0	-0.001	-0.005	20.421	0.013	0.013	0.000	0.000	0.000	0.000
55	A	57	ASN	0	-0.051	-0.050	20.599	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	58	GLY	0	0.012	0.019	23.656	0.004	0.004	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.829	0.905	23.154	0.039	0.039	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.037	0.021	23.391	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	61	ALA	0	-0.012	-0.013	22.214	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.009	0.007	18.168	0.008	0.008	0.000	0.000	0.000	0.000
61	A	63	ALA	0	-0.020	-0.022	17.890	0.002	0.002	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.020	0.002	15.323	-0.044	-0.044	0.000	0.000	0.000	0.000
63	A	65	MET	0	-0.013	-0.001	16.939	0.043	0.043	0.000	0.000	0.000	0.000
64	A	66	PHE	0	0.002	-0.018	17.601	-0.055	-0.055	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.764	0.879	19.919	0.243	0.243	0.000	0.000	0.000	0.000
66	A	68	SER	0	0.015	0.018	19.447	0.027	0.027	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.773	-0.884	21.454	-0.158	-0.158	0.000	0.000	0.000	0.000
68	A	70	LYS	1	0.914	0.943	19.962	0.097	0.097	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.855	-0.923	19.684	-0.115	-0.115	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.013	0.010	19.267	0.008	0.008	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.838	0.917	21.408	0.099	0.099	0.000	0.000	0.000	0.000
72	A	74	ASN	0	-0.061	-0.034	24.538	0.017	0.017	0.000	0.000	0.000	0.000
73	A	75	GLY	0	0.070	0.047	23.479	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	76	TYR	0	-0.068	-0.044	23.360	0.013	0.013	0.000	0.000	0.000	0.000
75	A	77	LEU	0	-0.009	-0.011	20.920	-0.028	-0.028	0.000	0.000	0.000	0.000
76	A	78	ALA	0	0.033	0.025	21.399	0.022	0.022	0.000	0.000	0.000	0.000
77	A	79	ASN	0	-0.044	-0.027	20.804	-0.024	-0.024	0.000	0.000	0.000	0.000
78	A	80	VAL	0	0.055	0.026	19.942	0.007	0.007	0.000	0.000	0.000	0.000
79	A	81	ASP	-1	-0.789	-0.894	22.328	-0.116	-0.116	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.055	0.007	24.163	0.005	0.005	0.000	0.000	0.000	0.000
81	A	83	LYS	1	0.839	0.938	25.949	0.067	0.067	0.000	0.000	0.000	0.000
82	A	84	HIS	1	0.796	0.866	28.543	0.104	0.104	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.846	-0.891	28.723	-0.101	-0.101	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.026	-0.017	27.937	0.004	0.004	0.000	0.000	0.000	0.000
85	A	87	VAL	0	0.027	0.021	24.652	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.863	0.949	25.780	0.139	0.139	0.000	0.000	0.000	0.000
87	A	89	PHE	0	0.024	0.015	25.569	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	90	PHE	0	-0.014	-0.023	24.120	0.016	0.016	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.841	0.935	26.461	0.103	0.103	0.000	0.000	0.000	0.000
90	A	92	PHE	0	0.000	0.002	23.546	0.012	0.012	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.758	-0.904	27.596	-0.119	-0.119	0.000	0.000	0.000	0.000
92	A	94	ASN	0	-0.069	-0.048	29.751	0.008	0.008	0.000	0.000	0.000	0.000
93	A	95	GLY	0	-0.014	-0.007	27.557	0.009	0.009	0.000	0.000	0.000	0.000
94	A	96	ALA	0	-0.041	-0.014	28.631	0.003	0.003	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.001	0.005	28.387	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	98	SER	0	-0.046	-0.019	30.024	0.008	0.008	0.000	0.000	0.000	0.000
97	A	99	VAL	0	-0.005	-0.019	30.779	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	100	ILE	0	-0.033	0.007	29.006	0.007	0.007	0.000	0.000	0.000	0.000
99	A	101	ALA	0	-0.008	-0.010	31.078	0.006	0.006	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.889	-0.966	30.249	-0.124	-0.124	0.000	0.000	0.000	0.000
101	A	103	TYR	0	0.007	0.011	29.771	0.008	0.008	0.000	0.000	0.000	0.000
102	A	104	LYS	1	0.880	0.923	30.318	0.094	0.094	0.000	0.000	0.000	0.000
103	A	105	THR	0	-0.018	-0.019	27.998	0.002	0.002	0.000	0.000	0.000	0.000
104	A	106	PRO	0	-0.025	-0.001	29.495	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	107	ILE	0	-0.068	-0.016	23.681	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.824	-0.884	25.458	-0.106	-0.106	0.000	0.000	0.000	0.000
107	A	109	VAL	0	-0.034	-0.048	22.238	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	110	ASN	0	-0.107	-0.070	20.277	0.002	0.002	0.000	0.000	0.000	0.000
109	A	111	LYS	1	0.871	0.936	21.340	0.148	0.148	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.824	0.905	14.726	0.522	0.522	0.000	0.000	0.000	0.000
111	A	113	TYR	0	0.014	0.008	18.457	0.020	0.020	0.000	0.000	0.000	0.000
112	A	114	HIS	1	0.783	0.853	15.340	0.494	0.494	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.001	0.006	17.729	0.043	0.043	0.000	0.000	0.000	0.000
114	A	116	LYS	1	0.912	0.949	17.961	0.288	0.288	0.000	0.000	0.000	0.000
115	A	117	THR	0	0.003	-0.003	20.021	0.049	0.049	0.000	0.000	0.000	0.000
116	A	118	GLU	-1	-0.837	-0.893	21.292	-0.308	-0.308	0.000	0.000	0.000	0.000
117	A	119	ALA	0	0.030	0.021	23.790	0.021	0.021	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.836	-0.919	25.366	-0.224	-0.224	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.043	0.023	28.223	0.014	0.014	0.000	0.000	0.000	0.000
120	A	122	ASP	-1	-0.900	-0.934	29.485	-0.146	-0.146	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.833	0.883	30.754	0.165	0.165	0.000	0.000	0.000	0.000
122	A	124	PHE	0	-0.009	-0.013	25.440	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	125	LYS	1	0.803	0.898	26.822	0.233	0.233	0.000	0.000	0.000	0.000
124	A	126	ILE	0	0.007	0.000	23.361	-0.024	-0.024	0.000	0.000	0.000	0.000
125	A	127	TYR	0	-0.037	-0.053	23.336	0.028	0.028	0.000	0.000	0.000	0.000
126	A	128	LEU	0	0.012	0.008	22.207	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	129	ASP	-1	-0.905	-0.971	21.962	-0.255	-0.255	0.000	0.000	0.000	0.000
128	A	130	ASP	-1	-0.961	-0.987	23.027	-0.286	-0.286	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.920	0.976	24.463	0.198	0.198	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.006	0.005	27.084	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	133	VAL	0	-0.057	-0.029	26.790	0.013	0.013	0.000	0.000	0.000	0.000
132	A	134	ILE	0	-0.047	-0.022	27.835	0.014	0.014	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.784	-0.859	29.204	-0.180	-0.180	0.000	0.000	0.000	0.000
134	A	136	ALA	0	-0.029	-0.008	30.858	0.013	0.013	0.000	0.000	0.000	0.000
135	A	137	HIS	0	-0.012	-0.026	31.319	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	138	ASP	-1	-0.797	-0.873	30.757	-0.130	-0.130	0.000	0.000	0.000	0.000
137	A	139	SER	0	0.029	0.004	31.610	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	140	VAL	0	-0.092	-0.023	30.819	0.004	0.004	0.000	0.000	0.000	0.000
139	A	141	PHE	0	0.003	0.002	26.819	0.003	0.003	0.000	0.000	0.000	0.000
140	A	142	SER	0	0.044	0.008	28.178	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.922	-0.963	24.257	-0.188	-0.188	0.000	0.000	0.000	0.000
142	A	144	GLY	0	-0.013	0.001	22.000	0.017	0.017	0.000	0.000	0.000	0.000
143	A	145	GLN	0	-0.049	-0.044	15.889	0.014	0.014	0.000	0.000	0.000	0.000
144	A	146	PHE	0	0.015	0.008	14.403	0.010	0.010	0.000	0.000	0.000	0.000
145	A	147	GLY	0	0.025	0.002	13.562	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.067	0.001	10.639	-0.027	-0.027	0.000	0.000	0.000	0.000
147	A	149	ASN	0	-0.001	-0.025	14.739	0.028	0.028	0.000	0.000	0.000	0.000
148	A	150	VAL	0	-0.054	-0.017	15.671	-0.023	-0.023	0.000	0.000	0.000	0.000
149	A	151	TRP	0	0.052	0.028	18.443	0.014	0.014	0.000	0.000	0.000	0.000
150	A	152	ASP	-1	-0.856	-0.922	22.013	-0.057	-0.057	0.000	0.000	0.000	0.000
151	A	153	ALA	0	-0.021	-0.022	19.978	0.005	0.005	0.000	0.000	0.000	0.000
152	A	154	THR	0	0.018	0.012	15.612	0.019	0.019	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.016	-0.002	15.615	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	156	VAL	0	-0.026	-0.012	10.347	0.019	0.019	0.000	0.000	0.000	0.000
155	A	157	PHE	0	0.009	0.014	10.492	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	158	GLN	0	0.065	0.019	6.502	-0.389	-0.389	0.000	0.000	0.000	0.000
157	A	159	ASN	0	-0.063	-0.030	8.154	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	160	VAL	0	-0.004	0.019	8.667	0.195	0.195	0.000	0.000	0.000	0.000
159	A	161	THR	0	0.023	0.015	9.833	-0.212	-0.212	0.000	0.000	0.000	0.000
160	A	162	LYS	1	0.895	0.946	12.370	0.579	0.579	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.911	-0.947	15.397	-0.629	-0.629	0.000	0.000	0.000	0.000
162	A	164	SER	0	-0.013	-0.012	18.275	0.016	0.016	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.043	-0.019	21.084	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	166	GLU	-1	-0.915	-0.958	24.581	-0.173	-0.173	0.000	0.000	0.000	0.000
165	A	167	HIS	0	-0.082	-0.027	27.613	0.000	0.000	0.000	0.000	0.000	0.000

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