FMO DATABASE

FMODB ID: YVZ42

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1029879.722216
FMO2-HF: Nuclear repulsion	981878.149364
FMO2-HF: Total energy	-48001.572851
FMO2-MP2: Total energy	-48140.483754

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.
84.943	86.465	-0.01	-0.705	-0.806	0.004

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 : -0.993 / q_NPA : -1.005

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

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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	-0.052	-0.027	3.822	-4.073	-2.551	-0.010	-0.705	-0.806	0.004
4	C	9	GLY	0	0.073	0.038	6.341	-0.655	-0.655	0.000	0.000	0.000	0.000
5	C	10	VAL	0	-0.039	-0.024	8.031	-2.118	-2.118	0.000	0.000	0.000	0.000
6	C	11	LEU	0	0.013	0.019	11.598	-0.405	-0.405	0.000	0.000	0.000	0.000
7	C	12	ILE	0	-0.018	-0.018	14.725	-0.434	-0.434	0.000	0.000	0.000	0.000
8	C	13	VAL	0	-0.011	-0.005	17.921	-0.326	-0.326	0.000	0.000	0.000	0.000
9	C	14	GLU	-1	-0.888	-0.976	21.437	11.705	11.705	0.000	0.000	0.000	0.000
10	C	15	ASP	-1	-0.833	-0.909	23.965	10.077	10.077	0.000	0.000	0.000	0.000
11	C	16	GLY	0	-0.033	-0.004	27.416	-0.223	-0.223	0.000	0.000	0.000	0.000
12	C	17	ARG	1	1.010	0.977	25.636	-10.210	-10.210	0.000	0.000	0.000	0.000
13	C	18	LEU	0	0.012	0.015	25.110	0.337	0.337	0.000	0.000	0.000	0.000
14	C	19	ALA	0	-0.002	0.030	25.147	0.319	0.319	0.000	0.000	0.000	0.000
15	C	20	ALA	0	0.074	0.041	21.541	0.509	0.509	0.000	0.000	0.000	0.000
16	C	21	ALA	0	-0.014	0.002	20.340	0.734	0.734	0.000	0.000	0.000	0.000
17	C	22	THR	0	-0.032	-0.057	20.691	0.413	0.413	0.000	0.000	0.000	0.000
18	C	23	LEU	0	0.029	0.005	18.284	0.488	0.488	0.000	0.000	0.000	0.000
19	C	24	ARG	1	0.962	0.986	15.119	-16.191	-16.191	0.000	0.000	0.000	0.000
20	C	25	ILE	0	-0.007	0.008	15.962	0.929	0.929	0.000	0.000	0.000	0.000
21	C	26	GLN	0	-0.084	-0.060	16.750	0.586	0.586	0.000	0.000	0.000	0.000
22	C	27	LEU	0	-0.016	-0.010	13.018	0.610	0.610	0.000	0.000	0.000	0.000
23	C	28	GLU	-1	-0.854	-0.933	11.973	23.304	23.304	0.000	0.000	0.000	0.000
24	C	29	SER	0	-0.117	-0.080	12.186	0.780	0.780	0.000	0.000	0.000	0.000
25	C	30	LEU	0	-0.111	-0.049	12.734	-0.105	-0.105	0.000	0.000	0.000	0.000
26	C	31	GLY	0	-0.012	0.003	8.899	1.379	1.379	0.000	0.000	0.000	0.000
27	C	32	TYR	0	-0.090	-0.077	7.456	3.266	3.266	0.000	0.000	0.000	0.000
28	C	33	ASP	-1	-0.838	-0.901	6.302	28.300	28.300	0.000	0.000	0.000	0.000
29	C	34	VAL	0	-0.068	-0.032	8.239	-1.551	-1.551	0.000	0.000	0.000	0.000
30	C	35	LEU	0	0.010	0.016	8.000	-0.819	-0.819	0.000	0.000	0.000	0.000
31	C	36	GLY	0	-0.013	-0.013	11.966	-1.033	-1.033	0.000	0.000	0.000	0.000
32	C	37	VAL	0	-0.073	-0.040	15.732	0.236	0.236	0.000	0.000	0.000	0.000
33	C	38	PHE	0	-0.021	-0.011	17.375	-0.269	-0.269	0.000	0.000	0.000	0.000
34	C	39	ASP	-1	-0.886	-0.944	21.886	10.952	10.952	0.000	0.000	0.000	0.000
35	C	40	ASN	0	0.045	0.027	25.441	-0.079	-0.079	0.000	0.000	0.000	0.000
36	C	41	GLY	0	0.044	0.006	24.670	0.379	0.379	0.000	0.000	0.000	0.000
37	C	42	GLU	-1	-0.947	-0.999	24.549	9.901	9.901	0.000	0.000	0.000	0.000
38	C	43	GLU	-1	-0.946	-0.984	22.984	12.017	12.017	0.000	0.000	0.000	0.000
39	C	44	ALA	0	0.048	0.032	20.419	0.415	0.415	0.000	0.000	0.000	0.000
40	C	45	VAL	0	-0.024	-0.020	19.944	0.576	0.576	0.000	0.000	0.000	0.000
41	C	46	ARG	1	0.874	0.948	21.555	-11.182	-11.182	0.000	0.000	0.000	0.000
42	C	47	CYS	0	-0.005	0.001	18.232	0.078	0.078	0.000	0.000	0.000	0.000
43	C	48	ALA	0	0.011	0.008	16.518	0.700	0.700	0.000	0.000	0.000	0.000
44	C	49	PRO	0	-0.012	-0.013	15.553	1.012	1.012	0.000	0.000	0.000	0.000
45	C	50	ASP	-1	-0.942	-0.957	15.707	15.179	15.179	0.000	0.000	0.000	0.000
46	C	51	LEU	0	-0.089	-0.047	12.662	0.763	0.763	0.000	0.000	0.000	0.000
47	C	52	ARG	1	0.888	0.951	9.298	-22.271	-22.271	0.000	0.000	0.000	0.000
48	C	53	PRO	0	0.014	0.020	9.896	1.690	1.690	0.000	0.000	0.000	0.000
49	C	54	ASP	-1	-0.849	-0.927	7.376	30.976	30.976	0.000	0.000	0.000	0.000
50	C	55	ILE	0	-0.063	-0.042	10.620	-1.286	-1.286	0.000	0.000	0.000	0.000
51	C	56	ALA	0	0.016	0.017	13.595	0.117	0.117	0.000	0.000	0.000	0.000
52	C	57	LEU	0	-0.054	-0.028	16.120	-0.502	-0.502	0.000	0.000	0.000	0.000
53	C	58	VAL	0	0.027	0.009	18.594	-0.229	-0.229	0.000	0.000	0.000	0.000
54	C	59	ASP	-1	-0.807	-0.903	22.090	10.921	10.921	0.000	0.000	0.000	0.000
55	C	60	ILE	0	-0.052	-0.045	25.257	-0.215	-0.215	0.000	0.000	0.000	0.000
56	C	61	MET	0	-0.065	-0.036	27.895	-0.289	-0.289	0.000	0.000	0.000	0.000
57	C	62	LEU	0	0.013	0.027	25.532	-0.223	-0.223	0.000	0.000	0.000	0.000
58	C	63	CYS	0	-0.053	-0.028	29.515	-0.342	-0.342	0.000	0.000	0.000	0.000
59	C	64	GLY	0	0.034	0.015	31.435	0.174	0.174	0.000	0.000	0.000	0.000
60	C	65	ALA	0	-0.048	-0.018	30.699	-0.131	-0.131	0.000	0.000	0.000	0.000
61	C	66	LEU	0	0.007	0.008	27.190	-0.064	-0.064	0.000	0.000	0.000	0.000
62	C	67	ASP	-1	-0.764	-0.857	29.734	9.649	9.649	0.000	0.000	0.000	0.000
63	C	68	GLY	0	0.048	0.035	26.772	0.335	0.335	0.000	0.000	0.000	0.000
64	C	69	VAL	0	-0.023	-0.021	26.278	0.409	0.409	0.000	0.000	0.000	0.000
65	C	70	GLU	-1	-0.928	-0.975	27.550	9.514	9.514	0.000	0.000	0.000	0.000
66	C	71	THR	0	-0.012	-0.016	23.137	0.165	0.165	0.000	0.000	0.000	0.000
67	C	72	ALA	0	0.021	0.004	22.762	0.407	0.407	0.000	0.000	0.000	0.000
68	C	73	ALA	0	-0.033	-0.016	23.346	0.302	0.302	0.000	0.000	0.000	0.000
69	C	74	ARG	1	0.923	0.961	24.741	-10.061	-10.061	0.000	0.000	0.000	0.000
70	C	75	LEU	0	-0.004	0.004	18.964	0.219	0.219	0.000	0.000	0.000	0.000
71	C	76	ALA	0	0.018	0.000	19.942	0.532	0.532	0.000	0.000	0.000	0.000
72	C	77	ALA	0	-0.056	-0.018	21.506	0.163	0.163	0.000	0.000	0.000	0.000
73	C	78	GLY	0	-0.033	-0.016	22.742	-0.033	-0.033	0.000	0.000	0.000	0.000
74	C	79	CYS	0	-0.046	-0.020	17.324	0.030	0.030	0.000	0.000	0.000	0.000
75	C	80	ASN	0	-0.007	0.009	17.027	0.011	0.011	0.000	0.000	0.000	0.000
76	C	81	LEU	0	0.041	0.025	14.478	0.699	0.699	0.000	0.000	0.000	0.000
77	C	82	PRO	0	-0.050	-0.023	14.635	-1.232	-1.232	0.000	0.000	0.000	0.000
78	C	83	ILE	0	0.030	0.022	17.162	0.266	0.266	0.000	0.000	0.000	0.000
79	C	84	ILE	0	-0.013	0.002	17.398	-0.344	-0.344	0.000	0.000	0.000	0.000
80	C	85	PHE	0	0.000	-0.003	20.519	-0.033	-0.033	0.000	0.000	0.000	0.000
81	C	86	ILE	0	0.013	0.004	20.458	0.067	0.067	0.000	0.000	0.000	0.000
82	C	87	THR	0	0.001	-0.015	24.303	-0.552	-0.552	0.000	0.000	0.000	0.000
83	C	88	SER	0	0.008	-0.014	28.030	-0.002	-0.002	0.000	0.000	0.000	0.000
84	C	89	SER	0	-0.003	0.003	31.058	-0.272	-0.272	0.000	0.000	0.000	0.000
85	C	90	GLN	0	0.030	-0.007	33.552	0.321	0.321	0.000	0.000	0.000	0.000
86	C	91	ASP	-1	-0.880	-0.925	35.857	7.920	7.920	0.000	0.000	0.000	0.000
87	C	92	VAL	0	0.049	0.016	35.888	0.220	0.220	0.000	0.000	0.000	0.000
88	C	93	GLU	-1	-0.905	-0.962	36.584	7.703	7.703	0.000	0.000	0.000	0.000
89	C	94	THR	0	-0.054	-0.036	32.902	0.209	0.209	0.000	0.000	0.000	0.000
90	C	95	PHE	0	0.066	0.028	29.799	0.304	0.304	0.000	0.000	0.000	0.000
91	C	96	GLN	0	-0.083	-0.027	32.766	0.270	0.270	0.000	0.000	0.000	0.000
92	C	97	ARG	1	0.834	0.897	32.837	-8.936	-8.936	0.000	0.000	0.000	0.000
93	C	98	ALA	0	0.038	0.029	28.547	0.170	0.170	0.000	0.000	0.000	0.000
94	C	99	LYS	1	0.953	0.974	28.562	-8.754	-8.754	0.000	0.000	0.000	0.000
95	C	100	ARG	1	0.904	0.948	29.623	-8.642	-8.642	0.000	0.000	0.000	0.000
96	C	101	VAL	0	-0.013	0.017	24.841	-0.053	-0.053	0.000	0.000	0.000	0.000
97	C	102	ASN	0	-0.064	-0.029	24.954	0.279	0.279	0.000	0.000	0.000	0.000
98	C	103	PRO	0	-0.010	0.020	22.948	0.460	0.460	0.000	0.000	0.000	0.000
99	C	104	PHE	0	-0.033	-0.019	19.926	-0.147	-0.147	0.000	0.000	0.000	0.000
100	C	105	GLY	0	0.002	-0.009	21.998	-0.261	-0.261	0.000	0.000	0.000	0.000
101	C	106	TYR	0	-0.022	-0.019	23.853	-0.035	-0.035	0.000	0.000	0.000	0.000
102	C	107	LEU	0	0.030	0.010	20.149	-0.039	-0.039	0.000	0.000	0.000	0.000
103	C	108	ALA	0	-0.036	0.004	24.416	-0.133	-0.133	0.000	0.000	0.000	0.000
104	C	109	LYS	1	0.895	0.963	25.956	-10.760	-10.760	0.000	0.000	0.000	0.000
105	C	110	PRO	0	-0.036	-0.039	26.537	-0.398	-0.398	0.000	0.000	0.000	0.000
106	C	111	VAL	0	0.059	0.044	21.009	-0.146	-0.146	0.000	0.000	0.000	0.000
107	C	112	ALA	0	0.044	0.053	23.191	0.182	0.182	0.000	0.000	0.000	0.000
108	C	113	ALA	0	0.053	0.002	18.351	0.333	0.333	0.000	0.000	0.000	0.000
109	C	114	ASP	-1	-0.877	-0.944	18.215	15.191	15.191	0.000	0.000	0.000	0.000
110	C	115	THR	0	0.023	0.010	19.253	0.297	0.297	0.000	0.000	0.000	0.000
111	C	116	LEU	0	-0.014	0.028	16.300	0.222	0.222	0.000	0.000	0.000	0.000
112	C	117	HIS	0	0.047	0.046	11.663	0.115	0.115	0.000	0.000	0.000	0.000
113	C	118	ARG	1	0.878	0.935	14.588	-18.748	-18.748	0.000	0.000	0.000	0.000
114	C	119	SER	0	-0.042	-0.055	16.989	-0.144	-0.144	0.000	0.000	0.000	0.000
115	C	120	ILE	0	0.030	0.021	11.850	-0.335	-0.335	0.000	0.000	0.000	0.000
116	C	121	GLU	-1	-0.857	-0.917	11.371	25.387	25.387	0.000	0.000	0.000	0.000
117	C	122	MET	0	-0.053	-0.038	13.317	-0.129	-0.129	0.000	0.000	0.000	0.000
118	C	123	ALA	0	-0.031	-0.004	15.781	-0.439	-0.439	0.000	0.000	0.000	0.000
119	C	124	ILE	0	0.048	0.019	9.594	-0.401	-0.401	0.000	0.000	0.000	0.000
120	C	125	HIS	0	-0.020	-0.006	13.100	0.934	0.934	0.000	0.000	0.000	0.000
121	C	126	LYS	1	0.950	0.971	14.011	-14.472	-14.472	0.000	0.000	0.000	0.000
122	C	127	LYS	1	0.905	0.956	14.394	-16.757	-16.757	0.000	0.000	0.000	0.000
123	C	128	LYS	1	0.985	0.987	7.796	-31.608	-31.608	0.000	0.000	0.000	0.000
124	C	129	LEU	0	-0.073	-0.030	14.210	-0.609	-0.609	0.000	0.000	0.000	0.000
125	C	130	GLU	-1	-0.976	-0.990	17.416	13.245	13.245	0.000	0.000	0.000	0.000
126	C	131	GLU	-1	-1.016	-0.980	14.503	18.291	18.291	0.000	0.000	0.000	0.000

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