FMO DATABASE

FMODB ID: 1N7MZ

Calculation Name: 3CG0-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CG0

Chain ID: C

ChEMBL ID:

UniProt ID: Q311G8

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	126
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1033920.485525
FMO2-HF: Nuclear repulsion	985917.723336
FMO2-HF: Total energy	-48002.76219
FMO2-MP2: Total energy	-48141.72686

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(C:6:ASP)

Summations of interaction energy for fragment #1(C:6:ASP)

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.
84.967	86.222	0.001	-0.553	-0.703	0.003

Interaction energy analysis for fragmet #1(C:6:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.977 / q_NPA : -1.003

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	C	8	PRO	0	-0.029	-0.013	3.858	-4.275	-3.020	0.001	-0.553	-0.703	0.003
4	C	9	GLY	0	0.043	0.035	6.272	-0.687	-0.687	0.000	0.000	0.000	0.000
5	C	10	VAL	0	-0.041	-0.033	7.806	-2.120	-2.120	0.000	0.000	0.000	0.000
6	C	11	LEU	0	0.004	0.006	11.509	-0.323	-0.323	0.000	0.000	0.000	0.000
7	C	12	ILE	0	-0.006	-0.011	14.863	-0.306	-0.306	0.000	0.000	0.000	0.000
8	C	13	VAL	0	-0.003	0.001	18.225	-0.297	-0.297	0.000	0.000	0.000	0.000
9	C	14	GLU	-1	-0.827	-0.913	21.839	11.643	11.643	0.000	0.000	0.000	0.000
10	C	15	ASP	-1	-0.765	-0.884	24.426	10.019	10.019	0.000	0.000	0.000	0.000
11	C	16	GLY	0	-0.020	0.006	27.465	-0.233	-0.233	0.000	0.000	0.000	0.000
12	C	17	ARG	1	0.841	0.881	25.340	-10.358	-10.358	0.000	0.000	0.000	0.000
13	C	18	LEU	0	0.015	0.017	24.890	0.371	0.371	0.000	0.000	0.000	0.000
14	C	19	ALA	0	0.017	0.017	24.954	0.344	0.344	0.000	0.000	0.000	0.000
15	C	20	ALA	0	0.041	0.022	21.731	0.564	0.564	0.000	0.000	0.000	0.000
16	C	21	ALA	0	0.011	0.005	20.331	0.758	0.758	0.000	0.000	0.000	0.000
17	C	22	THR	0	-0.052	-0.036	20.277	0.463	0.463	0.000	0.000	0.000	0.000
18	C	23	LEU	0	0.010	-0.001	18.805	0.533	0.533	0.000	0.000	0.000	0.000
19	C	24	ARG	1	0.801	0.888	13.079	-18.989	-18.989	0.000	0.000	0.000	0.000
20	C	25	ILE	0	0.016	0.007	15.557	1.037	1.037	0.000	0.000	0.000	0.000
21	C	26	GLN	0	-0.057	-0.032	16.470	0.821	0.821	0.000	0.000	0.000	0.000
22	C	27	LEU	0	0.004	-0.003	12.797	0.746	0.746	0.000	0.000	0.000	0.000
23	C	28	GLU	-1	-0.774	-0.865	11.483	22.522	22.522	0.000	0.000	0.000	0.000
24	C	29	SER	0	-0.090	-0.060	11.860	0.874	0.874	0.000	0.000	0.000	0.000
25	C	30	LEU	0	-0.113	-0.052	12.395	0.037	0.037	0.000	0.000	0.000	0.000
26	C	31	GLY	0	-0.018	0.005	8.478	1.692	1.692	0.000	0.000	0.000	0.000
27	C	32	TYR	0	-0.051	-0.035	7.012	4.691	4.691	0.000	0.000	0.000	0.000
28	C	33	ASP	-1	-0.844	-0.918	6.562	27.167	27.167	0.000	0.000	0.000	0.000
29	C	34	VAL	0	-0.039	-0.030	8.325	-1.485	-1.485	0.000	0.000	0.000	0.000
30	C	35	LEU	0	-0.008	0.011	7.915	-1.310	-1.310	0.000	0.000	0.000	0.000
31	C	36	GLY	0	0.012	0.004	11.962	-1.082	-1.082	0.000	0.000	0.000	0.000
32	C	37	VAL	0	-0.046	-0.026	15.737	0.297	0.297	0.000	0.000	0.000	0.000
33	C	38	PHE	0	0.006	0.012	17.635	-0.330	-0.330	0.000	0.000	0.000	0.000
34	C	39	ASP	-1	-0.770	-0.859	22.124	11.106	11.106	0.000	0.000	0.000	0.000
35	C	40	ASN	0	-0.030	-0.043	25.668	0.111	0.111	0.000	0.000	0.000	0.000
36	C	41	GLY	0	0.068	0.024	24.509	0.418	0.418	0.000	0.000	0.000	0.000
37	C	42	GLU	-1	-0.876	-0.941	24.510	10.015	10.015	0.000	0.000	0.000	0.000
38	C	43	GLU	-1	-0.871	-0.936	23.343	12.050	12.050	0.000	0.000	0.000	0.000
39	C	44	ALA	0	0.046	0.040	20.385	0.455	0.455	0.000	0.000	0.000	0.000
40	C	45	VAL	0	-0.024	-0.025	19.950	0.528	0.528	0.000	0.000	0.000	0.000
41	C	46	ARG	1	0.789	0.882	21.592	-11.137	-11.137	0.000	0.000	0.000	0.000
42	C	47	CYS	0	0.010	0.011	18.104	0.031	0.031	0.000	0.000	0.000	0.000
43	C	48	ALA	0	-0.002	0.005	16.505	0.815	0.815	0.000	0.000	0.000	0.000
44	C	49	PRO	0	-0.012	-0.022	15.732	1.000	1.000	0.000	0.000	0.000	0.000
45	C	50	ASP	-1	-0.941	-0.955	16.160	14.918	14.918	0.000	0.000	0.000	0.000
46	C	51	LEU	0	-0.086	-0.046	12.916	0.845	0.845	0.000	0.000	0.000	0.000
47	C	52	ARG	1	0.885	0.956	10.516	-20.660	-20.660	0.000	0.000	0.000	0.000
48	C	53	PRO	0	0.017	0.017	9.982	1.731	1.731	0.000	0.000	0.000	0.000
49	C	54	ASP	-1	-0.824	-0.916	7.432	30.839	30.839	0.000	0.000	0.000	0.000
50	C	55	ILE	0	-0.055	-0.034	10.671	-1.347	-1.347	0.000	0.000	0.000	0.000
51	C	56	ALA	0	0.004	0.008	13.629	0.255	0.255	0.000	0.000	0.000	0.000
52	C	57	LEU	0	-0.019	-0.001	16.393	-0.596	-0.596	0.000	0.000	0.000	0.000
53	C	58	VAL	0	0.019	-0.002	18.768	-0.188	-0.188	0.000	0.000	0.000	0.000
54	C	59	ASP	-1	-0.807	-0.879	22.272	10.831	10.831	0.000	0.000	0.000	0.000
55	C	60	ILE	0	-0.030	-0.036	25.507	-0.185	-0.185	0.000	0.000	0.000	0.000
56	C	61	MET	0	-0.077	-0.043	28.240	-0.289	-0.289	0.000	0.000	0.000	0.000
57	C	62	LEU	0	-0.026	0.006	24.932	-0.223	-0.223	0.000	0.000	0.000	0.000
58	C	63	CYS	0	-0.077	-0.039	29.576	-0.345	-0.345	0.000	0.000	0.000	0.000
59	C	64	GLY	0	0.038	0.016	31.306	0.188	0.188	0.000	0.000	0.000	0.000
60	C	65	ALA	0	-0.041	-0.017	31.452	-0.157	-0.157	0.000	0.000	0.000	0.000
61	C	66	LEU	0	-0.012	-0.007	27.721	-0.039	-0.039	0.000	0.000	0.000	0.000
62	C	67	ASP	-1	-0.727	-0.819	30.097	9.651	9.651	0.000	0.000	0.000	0.000
63	C	68	GLY	0	0.058	0.044	26.874	0.314	0.314	0.000	0.000	0.000	0.000
64	C	69	VAL	0	-0.023	-0.023	26.368	0.419	0.419	0.000	0.000	0.000	0.000
65	C	70	GLU	-1	-0.830	-0.894	27.762	9.695	9.695	0.000	0.000	0.000	0.000
66	C	71	THR	0	-0.009	-0.009	23.261	0.162	0.162	0.000	0.000	0.000	0.000
67	C	72	ALA	0	0.008	0.001	22.940	0.366	0.366	0.000	0.000	0.000	0.000
68	C	73	ALA	0	0.001	-0.004	23.406	0.341	0.341	0.000	0.000	0.000	0.000
69	C	74	ARG	1	0.762	0.851	25.036	-10.002	-10.002	0.000	0.000	0.000	0.000
70	C	75	LEU	0	0.015	0.016	19.046	0.215	0.215	0.000	0.000	0.000	0.000
71	C	76	ALA	0	0.017	0.013	20.240	0.459	0.459	0.000	0.000	0.000	0.000
72	C	77	ALA	0	-0.055	-0.034	21.673	0.204	0.204	0.000	0.000	0.000	0.000
73	C	78	GLY	0	-0.017	-0.004	23.171	-0.098	-0.098	0.000	0.000	0.000	0.000
74	C	79	CYS	0	-0.069	-0.039	17.725	0.044	0.044	0.000	0.000	0.000	0.000
75	C	80	ASN	0	-0.013	0.008	16.313	0.171	0.171	0.000	0.000	0.000	0.000
76	C	81	LEU	0	0.027	0.024	14.934	0.616	0.616	0.000	0.000	0.000	0.000
77	C	82	PRO	0	0.005	0.008	15.022	-1.078	-1.078	0.000	0.000	0.000	0.000
78	C	83	ILE	0	0.009	-0.001	17.210	0.329	0.329	0.000	0.000	0.000	0.000
79	C	84	ILE	0	-0.023	-0.011	17.248	-0.254	-0.254	0.000	0.000	0.000	0.000
80	C	85	PHE	0	0.008	0.000	20.632	-0.019	-0.019	0.000	0.000	0.000	0.000
81	C	86	ILE	0	0.016	0.013	20.633	0.023	0.023	0.000	0.000	0.000	0.000
82	C	87	THR	0	0.006	-0.013	24.432	-0.400	-0.400	0.000	0.000	0.000	0.000
83	C	88	SER	0	0.021	-0.005	28.208	0.006	0.006	0.000	0.000	0.000	0.000
84	C	89	SER	0	0.007	0.016	31.369	-0.341	-0.341	0.000	0.000	0.000	0.000
85	C	90	GLN	0	0.030	0.002	33.595	0.343	0.343	0.000	0.000	0.000	0.000
86	C	91	ASP	-1	-0.834	-0.912	35.851	8.060	8.060	0.000	0.000	0.000	0.000
87	C	92	VAL	0	0.034	0.012	35.818	0.233	0.233	0.000	0.000	0.000	0.000
88	C	93	GLU	-1	-0.927	-0.956	36.866	7.770	7.770	0.000	0.000	0.000	0.000
89	C	94	THR	0	-0.019	-0.024	32.710	0.227	0.227	0.000	0.000	0.000	0.000
90	C	95	PHE	0	0.033	0.017	30.024	0.281	0.281	0.000	0.000	0.000	0.000
91	C	96	GLN	0	-0.025	-0.004	33.290	0.329	0.329	0.000	0.000	0.000	0.000
92	C	97	ARG	1	0.803	0.891	33.055	-9.044	-9.044	0.000	0.000	0.000	0.000
93	C	98	ALA	0	0.051	0.022	28.577	0.120	0.120	0.000	0.000	0.000	0.000
94	C	99	LYS	1	0.881	0.931	28.676	-8.888	-8.888	0.000	0.000	0.000	0.000
95	C	100	ARG	1	0.849	0.913	29.919	-8.708	-8.708	0.000	0.000	0.000	0.000
96	C	101	VAL	0	0.002	0.007	24.988	-0.052	-0.052	0.000	0.000	0.000	0.000
97	C	102	ASN	0	-0.078	-0.025	25.052	0.386	0.386	0.000	0.000	0.000	0.000
98	C	103	PRO	0	0.009	0.023	22.803	0.441	0.441	0.000	0.000	0.000	0.000
99	C	104	PHE	0	-0.005	0.000	19.993	-0.168	-0.168	0.000	0.000	0.000	0.000
100	C	105	GLY	0	-0.004	-0.010	22.009	-0.276	-0.276	0.000	0.000	0.000	0.000
101	C	106	TYR	0	-0.015	-0.017	23.773	-0.007	-0.007	0.000	0.000	0.000	0.000
102	C	107	LEU	0	-0.007	0.001	20.556	-0.141	-0.141	0.000	0.000	0.000	0.000
103	C	108	ALA	0	-0.005	0.009	24.719	-0.043	-0.043	0.000	0.000	0.000	0.000
104	C	109	LYS	1	0.788	0.859	26.089	-11.036	-11.036	0.000	0.000	0.000	0.000
105	C	110	PRO	0	-0.033	-0.039	26.378	-0.417	-0.417	0.000	0.000	0.000	0.000
106	C	111	VAL	0	0.026	0.032	21.158	-0.162	-0.162	0.000	0.000	0.000	0.000
107	C	112	ALA	0	0.013	0.024	23.205	0.168	0.168	0.000	0.000	0.000	0.000
108	C	113	ALA	0	0.054	0.014	18.233	0.365	0.365	0.000	0.000	0.000	0.000
109	C	114	ASP	-1	-0.822	-0.912	17.935	15.459	15.459	0.000	0.000	0.000	0.000
110	C	115	THR	0	-0.002	-0.009	18.820	0.501	0.501	0.000	0.000	0.000	0.000
111	C	116	LEU	0	-0.013	0.004	16.451	0.125	0.125	0.000	0.000	0.000	0.000
112	C	117	HIS	0	0.001	0.007	11.087	-0.224	-0.224	0.000	0.000	0.000	0.000
113	C	118	ARG	1	0.840	0.894	14.622	-19.279	-19.279	0.000	0.000	0.000	0.000
114	C	119	SER	0	-0.031	-0.032	17.384	-0.253	-0.253	0.000	0.000	0.000	0.000
115	C	120	ILE	0	0.023	0.016	11.891	-0.293	-0.293	0.000	0.000	0.000	0.000
116	C	121	GLU	-1	-0.774	-0.866	12.065	24.068	24.068	0.000	0.000	0.000	0.000
117	C	122	MET	0	-0.057	-0.034	13.765	-0.235	-0.235	0.000	0.000	0.000	0.000
118	C	123	ALA	0	-0.007	0.005	16.045	-0.536	-0.536	0.000	0.000	0.000	0.000
119	C	124	ILE	0	0.028	0.010	10.042	-0.355	-0.355	0.000	0.000	0.000	0.000
120	C	125	HIS	0	-0.015	-0.009	13.522	0.815	0.815	0.000	0.000	0.000	0.000
121	C	126	LYS	1	0.889	0.953	14.511	-14.431	-14.431	0.000	0.000	0.000	0.000
122	C	127	LYS	1	0.770	0.867	14.767	-17.110	-17.110	0.000	0.000	0.000	0.000
123	C	128	LYS	1	0.912	0.941	8.525	-28.489	-28.489	0.000	0.000	0.000	0.000
124	C	129	LEU	0	-0.051	-0.013	14.493	-0.535	-0.535	0.000	0.000	0.000	0.000
125	C	130	GLU	-1	-0.929	-0.977	17.585	13.465	13.465	0.000	0.000	0.000	0.000
126	C	131	GLU	-1	-0.915	-0.916	14.709	17.916	17.916	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(C:6:ASP)