FMO DATABASE

FMODB ID: 523QZ

Calculation Name: 3GGN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GGN

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RZE3

Base Structure: X-ray

Registration Date: 2023-06-21

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	129
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1128730.424565
FMO2-HF: Nuclear repulsion	1078308.976091
FMO2-HF: Total energy	-50421.448474
FMO2-MP2: Total energy	-50571.074841

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.
-18.878	-22.119	24.788	-10.987	-10.559	-0.066

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 : -0.055 / q_NPA : -0.032

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	VAL	0	0.035	0.032	3.807	-1.317	0.846	-0.024	-1.013	-1.126	0.002
4	A	6	ARG	1	0.918	0.955	6.089	-0.225	-0.225	0.000	0.000	0.000	0.000
5	A	7	ASP	-1	-0.761	-0.859	9.642	0.151	0.151	0.000	0.000	0.000	0.000
6	A	8	ALA	0	-0.039	-0.020	12.882	-0.017	-0.017	0.000	0.000	0.000	0.000
7	A	9	VAL	0	0.024	0.023	16.582	0.005	0.005	0.000	0.000	0.000	0.000
8	A	10	THR	0	-0.026	0.004	19.887	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	11	ILE	0	0.019	0.000	22.161	0.000	0.000	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.001	0.022	25.852	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.911	0.951	28.166	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	14	PRO	0	0.006	0.009	28.814	0.003	0.003	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.061	0.025	26.641	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.848	-0.943	26.852	0.004	0.004	0.000	0.000	0.000	0.000
15	A	17	GLN	0	-0.055	-0.024	28.706	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.013	-0.008	24.009	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	19	TYR	0	-0.018	-0.027	23.579	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.010	-0.007	24.176	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	21	VAL	0	-0.037	-0.006	23.002	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	22	TRP	0	0.036	-0.002	15.664	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	23	ARG	1	0.810	0.896	20.932	0.044	0.044	0.000	0.000	0.000	0.000
22	A	24	ASP	-1	-0.888	-0.933	23.196	-0.052	-0.052	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.004	-0.023	19.167	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	26	PRO	0	0.013	0.008	20.362	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	27	GLY	0	0.042	0.031	22.305	0.001	0.001	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.007	-0.007	16.560	0.009	0.009	0.000	0.000	0.000	0.000
27	A	29	PRO	0	-0.052	-0.015	16.961	0.013	0.013	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.028	-0.001	18.039	0.013	0.013	0.000	0.000	0.000	0.000
29	A	31	LEU	0	-0.058	-0.026	17.843	0.013	0.013	0.000	0.000	0.000	0.000
30	A	32	MET	0	-0.065	-0.031	12.063	0.008	0.008	0.000	0.000	0.000	0.000
31	A	33	THR	0	0.036	-0.007	14.740	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	34	HIS	0	-0.037	-0.004	9.732	0.056	0.056	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.079	-0.038	11.965	-0.052	-0.052	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.848	0.902	14.461	0.107	0.107	0.000	0.000	0.000	0.000
35	A	37	SER	0	-0.018	-0.035	17.457	0.008	0.008	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.001	0.006	16.696	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.881	-0.924	19.397	-0.098	-0.098	0.000	0.000	0.000	0.000
38	A	40	VAL	0	0.014	0.001	21.936	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.087	-0.032	21.795	0.003	0.003	0.000	0.000	0.000	0.000
40	A	42	ASP	-1	-0.794	-0.890	24.867	-0.094	-0.094	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.913	-0.951	25.154	-0.062	-0.062	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.789	0.891	20.381	0.105	0.105	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.852	0.910	20.695	0.110	0.110	0.000	0.000	0.000	0.000
44	A	46	SER	0	0.029	0.019	18.914	0.010	0.010	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.851	0.909	18.660	0.121	0.121	0.000	0.000	0.000	0.000
46	A	48	TRP	0	-0.012	-0.015	13.119	0.009	0.009	0.000	0.000	0.000	0.000
47	A	49	THR	0	0.003	-0.001	15.833	-0.037	-0.037	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.029	0.026	11.359	0.022	0.022	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.761	-0.869	14.555	-0.113	-0.113	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.054	-0.031	14.162	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	53	PRO	0	0.029	0.013	14.815	0.017	0.017	0.000	0.000	0.000	0.000
52	A	54	ALA	0	0.005	0.036	17.791	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	55	PRO	0	-0.016	-0.036	19.649	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	56	LEU	0	-0.006	-0.016	15.370	0.003	0.003	0.000	0.000	0.000	0.000
55	A	57	GLY	0	0.029	0.045	19.299	0.004	0.004	0.000	0.000	0.000	0.000
56	A	58	THR	0	-0.042	-0.032	17.152	0.009	0.009	0.000	0.000	0.000	0.000
57	A	59	VAL	0	-0.045	-0.026	12.409	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	60	SER	0	0.005	-0.006	15.107	0.009	0.009	0.000	0.000	0.000	0.000
59	A	61	TRP	0	-0.043	-0.016	10.526	-0.083	-0.083	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.782	-0.880	15.792	-0.141	-0.141	0.000	0.000	0.000	0.000
61	A	63	ALA	0	-0.030	-0.028	14.439	-0.060	-0.060	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.815	-0.898	16.189	-0.100	-0.100	0.000	0.000	0.000	0.000
63	A	65	LEU	0	0.008	0.003	16.636	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	66	THR	0	-0.081	-0.055	15.199	0.001	0.001	0.000	0.000	0.000	0.000
65	A	67	ALA	0	-0.030	-0.027	18.185	0.020	0.020	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.767	-0.844	19.898	-0.052	-0.052	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.864	-0.896	22.583	0.015	0.015	0.000	0.000	0.000	0.000
68	A	70	PRO	0	0.061	0.016	24.811	0.004	0.004	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.039	0.019	26.404	0.004	0.004	0.000	0.000	0.000	0.000
70	A	72	LYS	1	0.813	0.895	24.308	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.805	0.875	18.134	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	74	ILE	0	0.033	0.046	18.288	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.012	-0.009	15.031	0.003	0.003	0.000	0.000	0.000	0.000
74	A	76	TRP	0	0.049	0.035	11.710	0.035	0.035	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.937	0.952	10.275	0.158	0.158	0.000	0.000	0.000	0.000
76	A	78	SER	0	0.019	0.026	10.906	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.019	0.009	12.860	0.020	0.020	0.000	0.000	0.000	0.000
78	A	80	PRO	0	-0.012	-0.023	14.470	-0.061	-0.061	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.019	0.014	14.581	0.035	0.035	0.000	0.000	0.000	0.000
80	A	82	ALA	0	-0.051	-0.007	12.780	0.003	0.003	0.000	0.000	0.000	0.000
81	A	83	ARG	1	0.954	0.970	13.017	0.271	0.271	0.000	0.000	0.000	0.000
82	A	84	ILE	0	0.031	0.021	7.007	-0.081	-0.081	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.795	-0.853	7.127	-0.972	-0.972	0.000	0.000	0.000	0.000
84	A	86	ASN	0	-0.033	-0.043	6.187	-0.801	-0.801	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.060	-0.037	7.352	0.451	0.451	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.040	0.012	8.499	-0.110	-0.110	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.898	-0.937	10.952	0.046	0.046	0.000	0.000	0.000	0.000
88	A	90	VAL	0	-0.005	0.008	13.938	0.021	0.021	0.000	0.000	0.000	0.000
89	A	91	LEU	0	-0.039	-0.018	16.738	0.000	0.000	0.000	0.000	0.000	0.000
90	A	92	PHE	0	0.012	0.009	19.238	0.006	0.006	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.849	0.891	19.696	-0.078	-0.078	0.000	0.000	0.000	0.000
92	A	94	PRO	0	-0.030	-0.003	24.010	0.000	0.000	0.000	0.000	0.000	0.000
93	A	95	ALA	0	0.012	0.002	25.836	0.005	0.005	0.000	0.000	0.000	0.000
94	A	96	PRO	0	-0.001	-0.009	25.869	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	97	GLY	0	-0.017	-0.002	28.530	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	98	ALA	0	0.069	0.030	30.509	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.894	0.957	29.271	-0.026	-0.026	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.009	0.006	28.735	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	101	THR	0	-0.055	-0.049	24.215	0.001	0.001	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.838	-0.894	19.882	0.078	0.078	0.000	0.000	0.000	0.000
101	A	103	VAL	0	0.020	0.006	18.303	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	104	VAL	0	-0.054	-0.025	14.793	0.013	0.013	0.000	0.000	0.000	0.000
103	A	105	VAL	0	0.055	0.028	11.901	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	106	ARG	1	0.952	0.971	7.697	-0.231	-0.231	0.000	0.000	0.000	0.000
105	A	107	LEU	0	0.028	0.023	7.228	-0.041	-0.041	0.000	0.000	0.000	0.000
106	A	108	THR	0	-0.062	-0.033	4.248	-0.052	0.188	-0.001	-0.092	-0.147	0.000
107	A	109	TYR	0	0.056	0.020	2.533	-1.095	2.006	3.282	-1.814	-4.568	0.000
108	A	110	ARG	1	0.838	0.916	1.746	-14.668	-23.413	21.531	-8.068	-4.718	-0.068
109	A	127	GLU	-1	-0.786	-0.853	7.164	0.428	0.428	0.000	0.000	0.000	0.000
110	A	128	PRO	0	-0.009	-0.024	5.614	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	129	SER	0	-0.049	-0.066	7.555	-0.129	-0.129	0.000	0.000	0.000	0.000
112	A	130	GLN	0	-0.057	-0.039	8.936	-0.048	-0.048	0.000	0.000	0.000	0.000
113	A	131	GLN	0	0.002	-0.005	11.326	0.005	0.005	0.000	0.000	0.000	0.000
114	A	132	LEU	0	0.005	-0.005	9.927	-0.040	-0.040	0.000	0.000	0.000	0.000
115	A	133	ARG	1	0.858	0.905	12.390	-0.149	-0.149	0.000	0.000	0.000	0.000
116	A	134	ASP	-1	-0.863	-0.932	14.584	0.078	0.078	0.000	0.000	0.000	0.000
117	A	135	ASP	-1	-0.768	-0.835	15.024	0.060	0.060	0.000	0.000	0.000	0.000
118	A	136	LEU	0	-0.016	-0.007	14.606	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	137	MET	0	-0.041	-0.019	17.914	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	138	ARG	1	0.839	0.923	18.065	-0.058	-0.058	0.000	0.000	0.000	0.000
121	A	139	PHE	0	0.068	0.022	20.470	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	140	LYS	1	0.782	0.879	21.968	-0.048	-0.048	0.000	0.000	0.000	0.000
123	A	141	ARG	1	0.969	0.973	23.813	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	142	GLU	-1	-0.897	-0.951	25.022	0.011	0.011	0.000	0.000	0.000	0.000
125	A	143	GLN	0	0.029	0.018	25.612	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	144	GLU	-1	-0.840	-0.922	27.631	0.034	0.034	0.000	0.000	0.000	0.000
127	A	145	LEU	0	-0.061	-0.015	29.877	0.000	0.000	0.000	0.000	0.000	0.000
128	A	146	GLY	0	-0.045	-0.010	31.160	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	147	LEU	0	-0.055	-0.027	28.187	-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)